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ufo/test/raman-extract/0/107/-/OUTCAR
chn d4578c7991 fix
2024-12-24 17:47:02 +08:00

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vasp.6.4.0 14Feb23 (build May 21 2023 20:53:40) complex
executed on LinuxIFC date 2024.12.04 21:37:07
running 24 mpi-ranks, on 1 nodes
distrk: each k-point on 24 cores, 1 groups
distr: one band on NCORE= 1 cores, 24 groups
--------------------------------------------------------------------------------------------------------
INCAR:
LWAVE = F
LCHARG = F
LELF = F
LEPSILON = T
LCALCEPS = F
PREC = Accurate
EDIFF = 1E-9
ISIF = 3
IBRION = -1
ISMEAR = 0
VOSKOWN = 1
ISYM = 0
LREAL = F
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
VRHFIN =Si: s2p2
LEXCH = PE
EATOM = 103.0669 eV, 7.5752 Ry
TITEL = PAW_PBE Si 05Jan2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 28.085; ZVAL = 4.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A)
ENMAX = 245.345; ENMIN = 184.009 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 322.069
DEXC = 0.000
RMAX = 1.950 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.993 radius for radial grids
RDEPT = 1.837 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -1785.8828 2.0000
2 0 0.50 -139.4969 2.0000
2 1 1.50 -95.5546 6.0000
3 0 0.50 -10.8127 2.0000
3 1 0.50 -4.0811 2.0000
3 2 1.50 -4.0817 0.0000
Description
l E TYP RCUT TYP RCUT
0 -10.8127223 23 1.900
0 -7.6451159 23 1.900
1 -4.0811372 23 1.900
1 2.4879257 23 1.900
2 -4.0817478 7 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
VRHFIN =C: s2p2
LEXCH = PE
EATOM = 147.1560 eV, 10.8157 Ry
TITEL = PAW_PBE C 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 12.011; ZVAL = 4.000 mass and valenz
RCORE = 1.500 outmost cutoff radius
RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 644.873
DEXC = 0.000
RMAX = 1.529 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.501 radius for radial grids
RDEPT = 1.300 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -273.3789 2.0000
2 0 0.50 -13.7508 2.0000
2 1 0.50 -5.2854 2.0000
3 2 1.50 -5.4423 0.0000
Description
l E TYP RCUT TYP RCUT
0 -13.7508458 23 1.200
0 -8.2022199 23 1.200
1 -5.2854383 23 1.500
1 34.0145650 23 1.500
2 -5.4423304 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: some random comment to make VASP happy
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.083 0.252- 65 1.89 71 1.89 67 1.89 83 1.89 8 3.07 4 3.07 20 3.07 5 3.09
21 3.09 13 3.09 29 3.09 17 3.09 49 3.09 7 3.10 3 3.10 19 3.10
2 0.125 0.417 0.748- 72 1.89 76 1.89 92 1.89 66 1.92 8 3.09 12 3.09 28 3.09 14 3.09
22 3.09 6 3.09 30 3.09 18 3.09 50 3.09 7 3.12 27 3.12 11 3.12
3 0.000 1.000 0.001- 74 1.89 122 1.89 70 1.89 67 1.90 15 3.09 63 3.09 55 3.09 7 3.09
19 3.09 51 3.09 49 3.10 1 3.10 13 3.10 6 3.12 58 3.12 10 3.12
4 0.000 0.000 0.499- 77 1.88 65 1.88 113 1.88 68 1.89 1 3.07 49 3.07 13 3.07 6 3.09
10 3.09 58 3.09 56 3.09 8 3.09 16 3.09 64 3.09 52 3.09 20 3.09
5 0.000 0.333 0.252- 69 1.89 71 1.89 119 1.89 75 1.89 8 3.07 56 3.07 12 3.07 49 3.09
1 3.09 9 3.09 57 3.09 21 3.09 53 3.09 7 3.10 55 3.10 11 3.10
6 0.000 0.167 0.748- 68 1.89 72 1.89 120 1.89 70 1.92 4 3.09 8 3.09 56 3.09 10 3.09
50 3.09 2 3.09 58 3.09 22 3.09 54 3.09 3 3.12 7 3.12 55 3.12
7 0.125 0.250 0.001- 70 1.89 86 1.89 66 1.89 71 1.90 11 3.09 27 3.09 19 3.09 3 3.09
23 3.09 55 3.09 1 3.10 21 3.10 5 3.10 2 3.12 22 3.12 6 3.12
8 0.125 0.250 0.499- 65 1.88 69 1.88 85 1.88 72 1.89 1 3.07 5 3.07 21 3.07 2 3.09
6 3.09 22 3.09 4 3.09 20 3.09 12 3.09 28 3.09 24 3.09 56 3.09
9 0.125 0.583 0.252- 73 1.89 75 1.89 91 1.89 79 1.89 12 3.07 28 3.07 16 3.07 5 3.09
21 3.09 13 3.09 29 3.09 25 3.09 57 3.09 27 3.10 11 3.10 15 3.10
10 0.125 0.917 0.748- 80 1.89 68 1.89 84 1.89 74 1.92 16 3.09 4 3.09 20 3.09 6 3.09
14 3.09 22 3.09 30 3.09 26 3.09 58 3.09 15 3.12 19 3.12 3 3.12
11 0.000 0.500 0.001- 66 1.89 114 1.89 78 1.89 75 1.90 7 3.09 15 3.09 55 3.09 63 3.09
59 3.09 27 3.09 9 3.10 57 3.10 5 3.10 14 3.12 2 3.12 50 3.12
12 0.000 0.500 0.499- 69 1.88 73 1.88 121 1.88 76 1.89 9 3.07 57 3.07 5 3.07 14 3.09
50 3.09 2 3.09 8 3.09 56 3.09 16 3.09 64 3.09 60 3.09 28 3.09
13 0.000 0.833 0.252- 77 1.89 79 1.89 127 1.89 67 1.89 16 3.07 64 3.07 4 3.07 57 3.09
9 3.09 1 3.09 49 3.09 61 3.09 29 3.09 63 3.10 15 3.10 3 3.10
14 0.000 0.667 0.748- 76 1.89 80 1.89 128 1.89 78 1.92 12 3.09 16 3.09 64 3.09 10 3.09
50 3.09 58 3.09 2 3.09 62 3.09 30 3.09 11 3.12 63 3.12 15 3.12
15 0.125 0.750 0.001- 78 1.89 94 1.89 74 1.89 79 1.90 3 3.09 19 3.09 11 3.09 27 3.09
31 3.09 63 3.09 13 3.10 29 3.10 9 3.10 10 3.12 14 3.12 30 3.12
16 0.125 0.750 0.499- 73 1.88 77 1.88 93 1.88 80 1.89 13 3.07 29 3.07 9 3.07 10 3.09
14 3.09 30 3.09 12 3.09 28 3.09 20 3.09 4 3.09 32 3.09 64 3.09
17 0.375 0.083 0.252- 81 1.89 87 1.89 83 1.89 99 1.89 24 3.07 20 3.07 36 3.07 21 3.09
37 3.09 29 3.09 45 3.09 33 3.09 1 3.09 23 3.10 35 3.10 19 3.10
18 0.375 0.417 0.748- 88 1.89 92 1.89 108 1.89 82 1.92 24 3.09 28 3.09 44 3.09 30 3.09
38 3.09 22 3.09 46 3.09 34 3.09 2 3.09 23 3.12 27 3.12 43 3.12
19 0.250 1.000 0.001- 74 1.89 90 1.89 86 1.89 83 1.90 15 3.09 31 3.09 23 3.09 7 3.09
3 3.09 35 3.09 17 3.10 1 3.10 29 3.10 22 3.12 26 3.12 10 3.12
20 0.250 0.000 0.499- 93 1.88 81 1.88 65 1.88 84 1.89 1 3.07 17 3.07 29 3.07 22 3.09
26 3.09 10 3.09 8 3.09 24 3.09 16 3.09 32 3.09 4 3.09 36 3.09
21 0.250 0.333 0.252- 85 1.89 71 1.89 87 1.89 91 1.89 8 3.07 24 3.07 28 3.07 1 3.09
17 3.09 25 3.09 9 3.09 5 3.09 37 3.09 7 3.10 23 3.10 27 3.10
22 0.250 0.167 0.748- 84 1.89 72 1.89 88 1.89 86 1.92 20 3.09 8 3.09 24 3.09 18 3.09
2 3.09 10 3.09 26 3.09 6 3.09 38 3.09 19 3.12 23 3.12 7 3.12
23 0.375 0.250 0.001- 86 1.89 102 1.89 82 1.89 87 1.90 27 3.09 43 3.09 35 3.09 19 3.09
39 3.09 7 3.09 17 3.10 21 3.10 37 3.10 18 3.12 22 3.12 38 3.12
24 0.375 0.250 0.499- 81 1.88 85 1.88 101 1.88 88 1.89 17 3.07 21 3.07 37 3.07 18 3.09
22 3.09 38 3.09 20 3.09 36 3.09 28 3.09 44 3.09 40 3.09 8 3.09
25 0.375 0.583 0.252- 89 1.89 91 1.89 107 1.89 95 1.89 28 3.07 44 3.07 32 3.07 21 3.09
37 3.09 29 3.09 45 3.09 9 3.09 41 3.09 27 3.10 43 3.10 31 3.10
26 0.375 0.917 0.748- 96 1.89 84 1.89 100 1.89 90 1.92 32 3.09 20 3.09 36 3.09 22 3.09
30 3.09 38 3.09 46 3.09 42 3.09 10 3.09 31 3.12 19 3.12 35 3.12
27 0.250 0.500 0.001- 66 1.89 82 1.89 94 1.89 91 1.90 7 3.09 15 3.09 23 3.09 31 3.09
11 3.09 43 3.09 9 3.10 25 3.10 21 3.10 30 3.12 2 3.12 18 3.12
28 0.250 0.500 0.499- 85 1.88 73 1.88 89 1.88 92 1.89 9 3.07 25 3.07 21 3.07 30 3.09
18 3.09 2 3.09 24 3.09 8 3.09 16 3.09 32 3.09 12 3.09 44 3.09
29 0.250 0.833 0.252- 93 1.89 79 1.89 95 1.89 83 1.89 16 3.07 32 3.07 20 3.07 25 3.09
9 3.09 17 3.09 1 3.09 13 3.09 45 3.09 15 3.10 31 3.10 19 3.10
30 0.250 0.667 0.748- 92 1.89 80 1.89 96 1.89 94 1.92 28 3.09 16 3.09 32 3.09 18 3.09
26 3.09 10 3.09 2 3.09 14 3.09 46 3.09 27 3.12 15 3.12 31 3.12
31 0.375 0.750 0.001- 94 1.89 110 1.89 90 1.89 95 1.90 19 3.09 35 3.09 27 3.09 43 3.09
15 3.09 47 3.09 45 3.10 29 3.10 25 3.10 26 3.12 46 3.12 30 3.12
32 0.375 0.750 0.499- 89 1.88 93 1.88 109 1.88 96 1.89 29 3.07 45 3.07 25 3.07 26 3.09
30 3.09 46 3.09 28 3.09 44 3.09 36 3.09 20 3.09 16 3.09 48 3.09
33 0.625 0.083 0.252- 97 1.89 103 1.89 99 1.89 115 1.89 40 3.07 36 3.07 52 3.07 37 3.09
53 3.09 45 3.09 61 3.09 49 3.09 17 3.09 39 3.10 51 3.10 35 3.10
34 0.625 0.417 0.748- 104 1.89 108 1.89 124 1.89 98 1.92 40 3.09 44 3.09 60 3.09 46 3.09
54 3.09 38 3.09 62 3.09 50 3.09 18 3.09 39 3.12 43 3.12 59 3.12
35 0.500 1.000 0.001- 90 1.89 106 1.89 102 1.89 99 1.90 31 3.09 47 3.09 39 3.09 23 3.09
19 3.09 51 3.09 33 3.10 17 3.10 45 3.10 38 3.12 42 3.12 26 3.12
36 0.500 0.000 0.499- 109 1.88 97 1.88 81 1.88 100 1.89 17 3.07 33 3.07 45 3.07 38 3.09
42 3.09 26 3.09 24 3.09 40 3.09 32 3.09 48 3.09 20 3.09 52 3.09
37 0.500 0.333 0.252- 101 1.89 87 1.89 103 1.89 107 1.89 24 3.07 40 3.07 44 3.07 17 3.09
33 3.09 41 3.09 25 3.09 21 3.09 53 3.09 23 3.10 39 3.10 43 3.10
38 0.500 0.167 0.748- 100 1.89 88 1.89 104 1.89 102 1.92 36 3.09 24 3.09 40 3.09 34 3.09
18 3.09 26 3.09 42 3.09 22 3.09 54 3.09 35 3.12 39 3.12 23 3.12
39 0.625 0.250 0.001- 102 1.89 118 1.89 98 1.89 103 1.90 43 3.09 59 3.09 51 3.09 35 3.09
55 3.09 23 3.09 33 3.10 37 3.10 53 3.10 34 3.12 38 3.12 54 3.12
40 0.625 0.250 0.499- 97 1.88 101 1.88 117 1.88 104 1.89 33 3.07 37 3.07 53 3.07 34 3.09
38 3.09 54 3.09 36 3.09 52 3.09 44 3.09 60 3.09 56 3.09 24 3.09
41 0.625 0.583 0.252- 105 1.89 107 1.89 123 1.89 111 1.89 44 3.07 60 3.07 48 3.07 37 3.09
53 3.09 45 3.09 61 3.09 25 3.09 57 3.09 43 3.10 59 3.10 47 3.10
42 0.625 0.917 0.748- 112 1.89 100 1.89 116 1.89 106 1.92 48 3.09 36 3.09 52 3.09 38 3.09
46 3.09 54 3.09 62 3.09 58 3.09 26 3.09 47 3.12 35 3.12 51 3.12
43 0.500 0.500 0.001- 82 1.89 98 1.89 110 1.89 107 1.90 23 3.09 31 3.09 39 3.09 47 3.09
27 3.09 59 3.09 25 3.10 41 3.10 37 3.10 46 3.12 18 3.12 34 3.12
44 0.500 0.500 0.499- 101 1.88 89 1.88 105 1.88 108 1.89 25 3.07 41 3.07 37 3.07 46 3.09
34 3.09 18 3.09 40 3.09 24 3.09 32 3.09 48 3.09 28 3.09 60 3.09
45 0.500 0.833 0.252- 109 1.89 95 1.89 111 1.89 99 1.89 32 3.07 48 3.07 36 3.07 41 3.09
25 3.09 33 3.09 17 3.09 29 3.09 61 3.09 31 3.10 47 3.10 35 3.10
46 0.500 0.667 0.748- 108 1.89 96 1.89 112 1.89 110 1.92 44 3.09 32 3.09 48 3.09 34 3.09
42 3.09 26 3.09 18 3.09 30 3.09 62 3.09 43 3.12 31 3.12 47 3.12
47 0.625 0.750 0.001- 110 1.89 126 1.89 106 1.89 111 1.90 35 3.09 51 3.09 43 3.09 59 3.09
31 3.09 63 3.09 61 3.10 45 3.10 41 3.10 42 3.12 62 3.12 46 3.12
48 0.625 0.750 0.499- 105 1.88 109 1.88 125 1.88 112 1.89 45 3.07 61 3.07 41 3.07 42 3.09
46 3.09 62 3.09 44 3.09 60 3.09 52 3.09 36 3.09 32 3.09 64 3.09
49 0.875 0.083 0.252- 113 1.89 119 1.89 115 1.89 67 1.89 56 3.07 52 3.07 4 3.07 53 3.09
5 3.09 13 3.09 61 3.09 1 3.09 33 3.09 55 3.10 51 3.10 3 3.10
50 0.875 0.417 0.748- 120 1.89 76 1.89 124 1.89 114 1.92 56 3.09 12 3.09 60 3.09 54 3.09
6 3.09 14 3.09 62 3.09 2 3.09 34 3.09 55 3.12 11 3.12 59 3.12
51 0.750 1.000 0.001- 106 1.89 122 1.89 118 1.89 115 1.90 47 3.09 63 3.09 55 3.09 39 3.09
3 3.09 35 3.09 33 3.10 49 3.10 61 3.10 54 3.12 42 3.12 58 3.12
52 0.750 0.000 0.499- 125 1.88 113 1.88 97 1.88 116 1.89 33 3.07 49 3.07 61 3.07 54 3.09
58 3.09 42 3.09 40 3.09 56 3.09 48 3.09 64 3.09 36 3.09 4 3.09
53 0.750 0.333 0.252- 117 1.89 103 1.89 119 1.89 123 1.89 40 3.07 56 3.07 60 3.07 33 3.09
49 3.09 57 3.09 41 3.09 5 3.09 37 3.09 55 3.10 39 3.10 59 3.10
54 0.750 0.167 0.748- 116 1.89 104 1.89 120 1.89 118 1.92 52 3.09 40 3.09 56 3.09 50 3.09
34 3.09 42 3.09 58 3.09 6 3.09 38 3.09 51 3.12 39 3.12 55 3.12
55 0.875 0.250 0.001- 70 1.89 118 1.89 114 1.89 119 1.90 11 3.09 59 3.09 51 3.09 3 3.09
7 3.09 39 3.09 49 3.10 53 3.10 5 3.10 50 3.12 54 3.12 6 3.12
56 0.875 0.250 0.499- 113 1.88 69 1.88 117 1.88 120 1.89 49 3.07 5 3.07 53 3.07 50 3.09
6 3.09 54 3.09 4 3.09 52 3.09 12 3.09 60 3.09 8 3.09 40 3.09
57 0.875 0.583 0.252- 121 1.89 75 1.89 123 1.89 127 1.89 12 3.07 60 3.07 64 3.07 53 3.09
5 3.09 61 3.09 13 3.09 9 3.09 41 3.09 59 3.10 11 3.10 63 3.10
58 0.875 0.917 0.748- 128 1.89 116 1.89 68 1.89 122 1.92 64 3.09 52 3.09 4 3.09 6 3.09
54 3.09 62 3.09 14 3.09 10 3.09 42 3.09 63 3.12 51 3.12 3 3.12
59 0.750 0.500 0.001- 98 1.89 114 1.89 126 1.89 123 1.90 39 3.09 47 3.09 55 3.09 63 3.09
43 3.09 11 3.09 57 3.10 41 3.10 53 3.10 62 3.12 50 3.12 34 3.12
60 0.750 0.500 0.499- 117 1.88 105 1.88 121 1.88 124 1.89 41 3.07 57 3.07 53 3.07 62 3.09
50 3.09 34 3.09 56 3.09 40 3.09 48 3.09 64 3.09 44 3.09 12 3.09
61 0.750 0.833 0.252- 125 1.89 111 1.89 127 1.89 115 1.89 48 3.07 64 3.07 52 3.07 57 3.09
41 3.09 49 3.09 33 3.09 45 3.09 13 3.09 63 3.10 47 3.10 51 3.10
62 0.750 0.667 0.748- 124 1.89 112 1.89 128 1.89 126 1.92 60 3.09 48 3.09 64 3.09 50 3.09
58 3.09 42 3.09 34 3.09 46 3.09 14 3.09 59 3.12 63 3.12 47 3.12
63 0.875 0.750 0.001- 78 1.89 126 1.89 122 1.89 127 1.90 3 3.09 51 3.09 11 3.09 59 3.09
15 3.09 47 3.09 13 3.10 61 3.10 57 3.10 58 3.12 14 3.12 62 3.12
64 0.875 0.750 0.499- 121 1.88 77 1.88 125 1.88 128 1.89 13 3.07 61 3.07 57 3.07 58 3.09
14 3.09 62 3.09 12 3.09 60 3.09 52 3.09 4 3.09 16 3.09 48 3.09
65 0.125 0.083 0.438- 8 1.88 4 1.88 20 1.88 1 1.89
66 0.125 0.417 0.937- 11 1.89 27 1.89 7 1.89 2 1.92
67 0.000 1.000 0.189- 13 1.89 1 1.89 49 1.89 3 1.90
68 0.000 1.000 0.685- 4 1.89 6 1.89 10 1.89 58 1.89
69 0.000 0.333 0.438- 12 1.88 8 1.88 56 1.88 5 1.89
70 0.000 0.167 0.937- 7 1.89 55 1.89 3 1.89 6 1.92
71 0.125 0.250 0.189- 1 1.89 5 1.89 21 1.89 7 1.90
72 0.125 0.250 0.685- 8 1.89 2 1.89 6 1.89 22 1.89
73 0.125 0.583 0.438- 16 1.88 12 1.88 28 1.88 9 1.89
74 0.125 0.917 0.937- 3 1.89 19 1.89 15 1.89 10 1.92
75 0.000 0.500 0.189- 9 1.89 57 1.89 5 1.89 11 1.90
76 0.000 0.500 0.685- 12 1.89 14 1.89 2 1.89 50 1.89
77 0.000 0.833 0.438- 4 1.88 16 1.88 64 1.88 13 1.89
78 0.000 0.667 0.937- 15 1.89 63 1.89 11 1.89 14 1.92
79 0.125 0.750 0.189- 13 1.89 29 1.89 9 1.89 15 1.90
80 0.125 0.750 0.685- 16 1.89 10 1.89 14 1.89 30 1.89
81 0.375 0.083 0.438- 24 1.88 20 1.88 36 1.88 17 1.89
82 0.375 0.417 0.937- 27 1.89 43 1.89 23 1.89 18 1.92
83 0.250 1.000 0.189- 29 1.89 17 1.89 1 1.89 19 1.90
84 0.250 1.000 0.685- 20 1.89 22 1.89 10 1.89 26 1.89
85 0.250 0.333 0.438- 28 1.88 24 1.88 8 1.88 21 1.89
86 0.250 0.167 0.937- 7 1.89 23 1.89 19 1.89 22 1.92
87 0.375 0.250 0.189- 17 1.89 21 1.89 37 1.89 23 1.90
88 0.375 0.250 0.685- 24 1.89 18 1.89 22 1.89 38 1.89
89 0.375 0.583 0.438- 32 1.88 28 1.88 44 1.88 25 1.89
90 0.375 0.917 0.937- 19 1.89 35 1.89 31 1.89 26 1.92
91 0.250 0.500 0.189- 9 1.89 25 1.89 21 1.89 27 1.90
92 0.250 0.500 0.685- 28 1.89 30 1.89 2 1.89 18 1.89
93 0.250 0.833 0.438- 20 1.88 16 1.88 32 1.88 29 1.89
94 0.250 0.667 0.937- 15 1.89 31 1.89 27 1.89 30 1.92
95 0.375 0.750 0.189- 29 1.89 45 1.89 25 1.89 31 1.90
96 0.375 0.750 0.685- 32 1.89 26 1.89 30 1.89 46 1.89
97 0.625 0.083 0.438- 40 1.88 36 1.88 52 1.88 33 1.89
98 0.625 0.417 0.937- 43 1.89 59 1.89 39 1.89 34 1.92
99 0.500 1.000 0.189- 45 1.89 33 1.89 17 1.89 35 1.90
100 0.500 1.000 0.685- 36 1.89 38 1.89 26 1.89 42 1.89
101 0.500 0.333 0.438- 44 1.88 40 1.88 24 1.88 37 1.89
102 0.500 0.167 0.937- 23 1.89 39 1.89 35 1.89 38 1.92
103 0.625 0.250 0.189- 33 1.89 37 1.89 53 1.89 39 1.90
104 0.625 0.250 0.685- 40 1.89 34 1.89 38 1.89 54 1.89
105 0.625 0.583 0.438- 48 1.88 44 1.88 60 1.88 41 1.89
106 0.625 0.917 0.937- 35 1.89 51 1.89 47 1.89 42 1.92
107 0.500 0.500 0.189- 25 1.89 41 1.89 37 1.89 43 1.90
108 0.500 0.500 0.685- 44 1.89 46 1.89 18 1.89 34 1.89
109 0.500 0.833 0.438- 36 1.88 32 1.88 48 1.88 45 1.89
110 0.500 0.667 0.937- 31 1.89 47 1.89 43 1.89 46 1.92
111 0.625 0.750 0.189- 45 1.89 61 1.89 41 1.89 47 1.90
112 0.625 0.750 0.685- 48 1.89 42 1.89 46 1.89 62 1.89
113 0.875 0.083 0.438- 56 1.88 52 1.88 4 1.88 49 1.89
114 0.875 0.417 0.937- 11 1.89 59 1.89 55 1.89 50 1.92
115 0.750 1.000 0.189- 61 1.89 49 1.89 33 1.89 51 1.90
116 0.750 1.000 0.685- 52 1.89 54 1.89 42 1.89 58 1.89
117 0.750 0.333 0.438- 60 1.88 56 1.88 40 1.88 53 1.89
118 0.750 0.167 0.937- 39 1.89 55 1.89 51 1.89 54 1.92
119 0.875 0.250 0.189- 49 1.89 5 1.89 53 1.89 55 1.90
120 0.875 0.250 0.685- 56 1.89 50 1.89 54 1.89 6 1.89
121 0.875 0.583 0.438- 64 1.88 60 1.88 12 1.88 57 1.89
122 0.875 0.917 0.937- 3 1.89 51 1.89 63 1.89 58 1.92
123 0.750 0.500 0.189- 41 1.89 57 1.89 53 1.89 59 1.90
124 0.750 0.500 0.685- 60 1.89 62 1.89 34 1.89 50 1.89
125 0.750 0.833 0.438- 52 1.88 48 1.88 64 1.88 61 1.89
126 0.750 0.667 0.937- 47 1.89 63 1.89 59 1.89 62 1.92
127 0.875 0.750 0.189- 13 1.89 61 1.89 57 1.89 63 1.90
128 0.875 0.750 0.685- 64 1.89 58 1.89 62 1.89 14 1.89
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1335.8603
direct lattice vectors reciprocal lattice vectors
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
length of vectors
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
position of ions in fractional coordinates (direct lattice)
0.125000000 0.083333400 0.251884000
0.125000000 0.416666000 0.747927000
0.000000000 0.999999997 0.000808191
0.000000000 0.000000258 0.498888000
0.000000000 0.333333000 0.251884000
0.000000000 0.166666000 0.747927000
0.125000000 0.250000000 0.000808191
0.125000000 0.250000000 0.498888000
0.125000000 0.583333000 0.251884000
0.125000000 0.916666000 0.747927000
0.000000000 0.500000000 0.000808191
0.000000000 0.500000000 0.498888000
0.000000000 0.833333000 0.251884000
0.000000000 0.666666000 0.747927000
0.125000000 0.750000000 0.000808191
0.125000000 0.750000000 0.498888000
0.375000000 0.083333400 0.251884000
0.375000000 0.416666000 0.747927000
0.250000000 0.999999997 0.000808191
0.250000000 0.000000258 0.498888000
0.250000000 0.333333000 0.251884000
0.250000000 0.166666000 0.747927000
0.375000000 0.250000000 0.000808191
0.375000000 0.250000000 0.498888000
0.375000000 0.583333000 0.251884000
0.375000000 0.916666000 0.747927000
0.250000000 0.500000000 0.000808191
0.250000000 0.500000000 0.498888000
0.250000000 0.833333000 0.251884000
0.250000000 0.666666000 0.747927000
0.375000000 0.750000000 0.000808191
0.375000000 0.750000000 0.498888000
0.625000000 0.083333400 0.251884000
0.625000000 0.416666000 0.747927000
0.500000000 0.999999997 0.000808191
0.500000000 0.000000258 0.498888000
0.500000000 0.333333000 0.251884000
0.500000000 0.166666000 0.747927000
0.625000000 0.250000000 0.000808191
0.625000000 0.250000000 0.498888000
0.625000000 0.583333000 0.251884000
0.625000000 0.916666000 0.747927000
0.500000000 0.500000000 0.000808191
0.500000000 0.500000000 0.498888000
0.500000000 0.833333000 0.251884000
0.500000000 0.666666000 0.747927000
0.625000000 0.750000000 0.000808191
0.625000000 0.750000000 0.498888000
0.875000000 0.083333400 0.251884000
0.875000000 0.416666000 0.747927000
0.750000000 0.999999997 0.000808191
0.750000000 0.000000258 0.498888000
0.750000000 0.333333000 0.251884000
0.750000000 0.166666000 0.747927000
0.875000000 0.250000000 0.000808191
0.875000000 0.250000000 0.498888000
0.875000000 0.583333000 0.251884000
0.875000000 0.916666000 0.747927000
0.750000000 0.500000000 0.000808191
0.750000000 0.500000000 0.498888000
0.750000000 0.833333000 0.251884000
0.750000000 0.666666000 0.747927000
0.875000000 0.750000000 0.000808191
0.875000000 0.750000000 0.498888000
0.125000000 0.083333600 0.438428000
0.125000000 0.416667000 0.937453000
0.000000000 0.999999937 0.189111000
0.000000000 0.999999950 0.685480000
0.000000000 0.333334000 0.438428000
0.000000000 0.166667000 0.937453000
0.125000000 0.250000000 0.189111000
0.125000000 0.250000000 0.685480000
0.125000000 0.583334000 0.438428000
0.125000000 0.916667000 0.937453000
0.000000000 0.500000000 0.189111000
0.000000000 0.500000000 0.685480000
0.000000000 0.833334000 0.438428000
0.000000000 0.666667000 0.937453000
0.125000000 0.750000000 0.189111000
0.125000000 0.750000000 0.685480000
0.375000000 0.083333600 0.438428000
0.375000000 0.416667000 0.937453000
0.250000000 0.999999937 0.189111000
0.250000000 0.999999950 0.685480000
0.250000000 0.333334000 0.438428000
0.250000000 0.166667000 0.937453000
0.375000000 0.250000000 0.189111000
0.375000000 0.250000000 0.685480000
0.375000000 0.583334000 0.438428000
0.375000000 0.916667000 0.937453000
0.250000000 0.500000000 0.189111000
0.250000000 0.500000000 0.685480000
0.250000000 0.833334000 0.438428000
0.250000000 0.666667000 0.937453000
0.375000000 0.750000000 0.189111000
0.375000000 0.750000000 0.685480000
0.625000000 0.083333600 0.438428000
0.625000000 0.416667000 0.937453000
0.500000000 0.999999937 0.189111000
0.500000000 0.999999950 0.685480000
0.500000000 0.333334000 0.438428000
0.500000000 0.166667000 0.937453000
0.625000000 0.250000000 0.189111000
0.625000000 0.250000000 0.685480000
0.625000000 0.583334000 0.438428000
0.625000000 0.916667000 0.937453000
0.500000000 0.500000000 0.189111000
0.500000000 0.500000000 0.685480000
0.500000000 0.833334000 0.438428000
0.500000000 0.666667000 0.937453000
0.625000000 0.750000000 0.189111000
0.625000000 0.750000000 0.685480000
0.875000000 0.083333600 0.438428000
0.875000000 0.416667000 0.937453000
0.750000000 0.999999937 0.189111000
0.750000000 0.999999950 0.685480000
0.750000000 0.333334000 0.438428000
0.750000000 0.166667000 0.937453000
0.875000000 0.250000000 0.189111000
0.875000000 0.250000000 0.685480000
0.875000000 0.583334000 0.438428000
0.875000000 0.916667000 0.937453000
0.750000000 0.500000000 0.189111000
0.750000000 0.500000000 0.685480000
0.750000000 0.833334000 0.438428000
0.750000000 0.666667000 0.937453000
0.875000000 0.750000000 0.189111000
0.875000000 0.750000000 0.685480000
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
----------------------------------------------------------------------------------------
KPOINTS: some comment make VASP happy
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.026985746 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.031160511 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.032971308 0.000000000 0.000000000 0.333333333
Length of vectors
0.026985746 0.031160511 0.032971308
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 14 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.333333 0.000000 0.333333 2.000000
-0.333333 0.000000 0.333333 2.000000
0.000000 0.333333 0.333333 2.000000
0.000000 -0.333333 0.333333 2.000000
0.333333 0.333333 0.333333 2.000000
-0.333333 -0.333333 0.333333 2.000000
-0.333333 0.333333 -0.333333 2.000000
0.333333 -0.333333 -0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.026986 0.000000 0.000000 2.000000
0.000000 0.031161 0.000000 2.000000
0.026986 0.031161 0.000000 2.000000
-0.026986 0.031161 0.000000 2.000000
0.000000 0.000000 0.032971 2.000000
0.026986 0.000000 0.032971 2.000000
-0.026986 0.000000 0.032971 2.000000
0.000000 0.031161 0.032971 2.000000
0.000000 -0.031161 0.032971 2.000000
0.026986 0.031161 0.032971 2.000000
-0.026986 -0.031161 0.032971 2.000000
-0.026986 0.031161 -0.032971 2.000000
0.026986 -0.031161 -0.032971 2.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 27 k-points in 1st BZ
the following 27 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.03703704 1 t-inv F
0.333333 0.000000 0.000000 0.03703704 2 t-inv F
0.000000 0.333333 0.000000 0.03703704 3 t-inv F
0.333333 0.333333 0.000000 0.03703704 4 t-inv F
-0.333333 0.333333 0.000000 0.03703704 5 t-inv F
0.000000 0.000000 0.333333 0.03703704 6 t-inv F
0.333333 0.000000 0.333333 0.03703704 7 t-inv F
-0.333333 0.000000 0.333333 0.03703704 8 t-inv F
0.000000 0.333333 0.333333 0.03703704 9 t-inv F
0.000000 -0.333333 0.333333 0.03703704 10 t-inv F
0.333333 0.333333 0.333333 0.03703704 11 t-inv F
-0.333333 -0.333333 0.333333 0.03703704 12 t-inv F
-0.333333 0.333333 -0.333333 0.03703704 13 t-inv F
0.333333 -0.333333 -0.333333 0.03703704 14 t-inv F
-0.333333 0.000000 0.000000 0.03703704 2 t-inv T
0.000000 -0.333333 0.000000 0.03703704 3 t-inv T
-0.333333 -0.333333 0.000000 0.03703704 4 t-inv T
0.333333 -0.333333 0.000000 0.03703704 5 t-inv T
0.000000 0.000000 -0.333333 0.03703704 6 t-inv T
-0.333333 0.000000 -0.333333 0.03703704 7 t-inv T
0.333333 0.000000 -0.333333 0.03703704 8 t-inv T
0.000000 -0.333333 -0.333333 0.03703704 9 t-inv T
0.000000 0.333333 -0.333333 0.03703704 10 t-inv T
-0.333333 -0.333333 -0.333333 0.03703704 11 t-inv T
0.333333 0.333333 -0.333333 0.03703704 12 t-inv T
0.333333 -0.333333 0.333333 0.03703704 13 t-inv T
-0.333333 0.333333 0.333333 0.03703704 14 t-inv T
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 336
number of dos NEDOS = 301 number of ions NIONS = 128
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 411600
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 10500
dimension x,y,z NGX = 84 NGY = 70 NGZ = 70
dimension x,y,z NGXF= 168 NGYF= 140 NGZF= 140
support grid NGXF= 168 NGYF= 140 NGZF= 140
ions per type = 64 64
NGX,Y,Z is equivalent to a cutoff of 11.31, 10.88, 11.51 a.u.
NGXF,Y,Z is equivalent to a cutoff of 22.61, 21.76, 23.02 a.u.
SYSTEM = unknown system
POSCAR = some random comment to make VASP happy
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 20.14 17.44 16.49*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-08 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-07 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.349E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 12.01
Ionic Valenz
ZVAL = 4.00 4.00
Atomic Wigner-Seitz radii
RWIGS = -1.00 -1.00
virtual crystal weights
VCA = 1.00 1.00
NELECT = 512.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 0; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.74E-12 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 10.44 70.43
Fermi-wavevector in a.u.,A,eV,Ry = 1.189171 2.247208 19.240389 1.414129
Thomas-Fermi vector in A = 2.325285
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= T determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 80
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1335.86
direct lattice vectors reciprocal lattice vectors
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
length of vectors
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
old parameters found on file WAVECAR:
energy-cutoff : 400.00
volume of cell : 1325.19
direct lattice vectors reciprocal lattice vectors
12.319600105 0.000000000 0.000000000 0.081171466 0.000000000 0.000000000
0.000000000 10.669086456 0.000000000 0.000000000 0.093728737 0.000000000
0.000000000 0.000000000 10.082200050 0.000000000 0.000000000 0.099184701
length of vectors
k-points in units of 2pi/SCALE and weight: some comment make VASP happy
0.00000000 0.00000000 0.00000000 0.037
0.02698575 0.00000000 0.00000000 0.074
0.00000000 0.03116051 0.00000000 0.074
0.02698575 0.03116051 0.00000000 0.074
-0.02698575 0.03116051 0.00000000 0.074
0.00000000 0.00000000 0.03297131 0.074
0.02698575 0.00000000 0.03297131 0.074
-0.02698575 0.00000000 0.03297131 0.074
0.00000000 0.03116051 0.03297131 0.074
0.00000000 -0.03116051 0.03297131 0.074
0.02698575 0.03116051 0.03297131 0.074
-0.02698575 -0.03116051 0.03297131 0.074
-0.02698575 0.03116051 -0.03297131 0.074
0.02698575 -0.03116051 -0.03297131 0.074
k-points in reciprocal lattice and weights: some comment make VASP happy
0.00000000 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.074
0.00000000 0.33333333 0.00000000 0.074
0.33333333 0.33333333 0.00000000 0.074
-0.33333333 0.33333333 0.00000000 0.074
0.00000000 0.00000000 0.33333333 0.074
0.33333333 0.00000000 0.33333333 0.074
-0.33333333 0.00000000 0.33333333 0.074
0.00000000 0.33333333 0.33333333 0.074
0.00000000 -0.33333333 0.33333333 0.074
0.33333333 0.33333333 0.33333333 0.074
-0.33333333 -0.33333333 0.33333333 0.074
-0.33333333 0.33333333 -0.33333333 0.074
0.33333333 -0.33333333 -0.33333333 0.074
position of ions in fractional coordinates (direct lattice)
0.12500000 0.08333340 0.25188400
0.12500000 0.41666600 0.74792700
0.00000000 1.00000000 0.00080819
0.00000000 0.00000026 0.49888800
0.00000000 0.33333300 0.25188400
0.00000000 0.16666600 0.74792700
0.12500000 0.25000000 0.00080819
0.12500000 0.25000000 0.49888800
0.12500000 0.58333300 0.25188400
0.12500000 0.91666600 0.74792700
0.00000000 0.50000000 0.00080819
0.00000000 0.50000000 0.49888800
0.00000000 0.83333300 0.25188400
0.00000000 0.66666600 0.74792700
0.12500000 0.75000000 0.00080819
0.12500000 0.75000000 0.49888800
0.37500000 0.08333340 0.25188400
0.37500000 0.41666600 0.74792700
0.25000000 1.00000000 0.00080819
0.25000000 0.00000026 0.49888800
0.25000000 0.33333300 0.25188400
0.25000000 0.16666600 0.74792700
0.37500000 0.25000000 0.00080819
0.37500000 0.25000000 0.49888800
0.37500000 0.58333300 0.25188400
0.37500000 0.91666600 0.74792700
0.25000000 0.50000000 0.00080819
0.25000000 0.50000000 0.49888800
0.25000000 0.83333300 0.25188400
0.25000000 0.66666600 0.74792700
0.37500000 0.75000000 0.00080819
0.37500000 0.75000000 0.49888800
0.62500000 0.08333340 0.25188400
0.62500000 0.41666600 0.74792700
0.50000000 1.00000000 0.00080819
0.50000000 0.00000026 0.49888800
0.50000000 0.33333300 0.25188400
0.50000000 0.16666600 0.74792700
0.62500000 0.25000000 0.00080819
0.62500000 0.25000000 0.49888800
0.62500000 0.58333300 0.25188400
0.62500000 0.91666600 0.74792700
0.50000000 0.50000000 0.00080819
0.50000000 0.50000000 0.49888800
0.50000000 0.83333300 0.25188400
0.50000000 0.66666600 0.74792700
0.62500000 0.75000000 0.00080819
0.62500000 0.75000000 0.49888800
0.87500000 0.08333340 0.25188400
0.87500000 0.41666600 0.74792700
0.75000000 1.00000000 0.00080819
0.75000000 0.00000026 0.49888800
0.75000000 0.33333300 0.25188400
0.75000000 0.16666600 0.74792700
0.87500000 0.25000000 0.00080819
0.87500000 0.25000000 0.49888800
0.87500000 0.58333300 0.25188400
0.87500000 0.91666600 0.74792700
0.75000000 0.50000000 0.00080819
0.75000000 0.50000000 0.49888800
0.75000000 0.83333300 0.25188400
0.75000000 0.66666600 0.74792700
0.87500000 0.75000000 0.00080819
0.87500000 0.75000000 0.49888800
0.12500000 0.08333360 0.43842800
0.12500000 0.41666700 0.93745300
0.00000000 0.99999994 0.18911100
0.00000000 0.99999995 0.68548000
0.00000000 0.33333400 0.43842800
0.00000000 0.16666700 0.93745300
0.12500000 0.25000000 0.18911100
0.12500000 0.25000000 0.68548000
0.12500000 0.58333400 0.43842800
0.12500000 0.91666700 0.93745300
0.00000000 0.50000000 0.18911100
0.00000000 0.50000000 0.68548000
0.00000000 0.83333400 0.43842800
0.00000000 0.66666700 0.93745300
0.12500000 0.75000000 0.18911100
0.12500000 0.75000000 0.68548000
0.37500000 0.08333360 0.43842800
0.37500000 0.41666700 0.93745300
0.25000000 0.99999994 0.18911100
0.25000000 0.99999995 0.68548000
0.25000000 0.33333400 0.43842800
0.25000000 0.16666700 0.93745300
0.37500000 0.25000000 0.18911100
0.37500000 0.25000000 0.68548000
0.37500000 0.58333400 0.43842800
0.37500000 0.91666700 0.93745300
0.25000000 0.50000000 0.18911100
0.25000000 0.50000000 0.68548000
0.25000000 0.83333400 0.43842800
0.25000000 0.66666700 0.93745300
0.37500000 0.75000000 0.18911100
0.37500000 0.75000000 0.68548000
0.62500000 0.08333360 0.43842800
0.62500000 0.41666700 0.93745300
0.50000000 0.99999994 0.18911100
0.50000000 0.99999995 0.68548000
0.50000000 0.33333400 0.43842800
0.50000000 0.16666700 0.93745300
0.62500000 0.25000000 0.18911100
0.62500000 0.25000000 0.68548000
0.62500000 0.58333400 0.43842800
0.62500000 0.91666700 0.93745300
0.50000000 0.50000000 0.18911100
0.50000000 0.50000000 0.68548000
0.50000000 0.83333400 0.43842800
0.50000000 0.66666700 0.93745300
0.62500000 0.75000000 0.18911100
0.62500000 0.75000000 0.68548000
0.87500000 0.08333360 0.43842800
0.87500000 0.41666700 0.93745300
0.75000000 0.99999994 0.18911100
0.75000000 0.99999995 0.68548000
0.75000000 0.33333400 0.43842800
0.75000000 0.16666700 0.93745300
0.87500000 0.25000000 0.18911100
0.87500000 0.25000000 0.68548000
0.87500000 0.58333400 0.43842800
0.87500000 0.91666700 0.93745300
0.75000000 0.50000000 0.18911100
0.75000000 0.50000000 0.68548000
0.75000000 0.83333400 0.43842800
0.75000000 0.66666700 0.93745300
0.87500000 0.75000000 0.18911100
0.87500000 0.75000000 0.68548000
position of ions in cartesian coordinates (Angst):
1.54402500 0.89144238 2.54649686
1.54402500 4.45720120 7.56139238
0.00000000 10.69729997 0.00817065
0.00000000 0.00000276 5.04365790
0.00000000 3.56576310 2.54649686
0.00000000 1.78287620 7.56139238
1.54402500 2.67432500 0.00817065
1.54402500 2.67432500 5.04365790
1.54402500 6.24008810 2.54649686
1.54402500 9.80585120 7.56139238
0.00000000 5.34865000 0.00817065
0.00000000 5.34865000 5.04365790
0.00000000 8.91441310 2.54649686
0.00000000 7.13152620 7.56139238
1.54402500 8.02297500 0.00817065
1.54402500 8.02297500 5.04365790
4.63207500 0.89144238 2.54649686
4.63207500 4.45720120 7.56139238
3.08805000 10.69729997 0.00817065
3.08805000 0.00000276 5.04365790
3.08805000 3.56576310 2.54649686
3.08805000 1.78287620 7.56139238
4.63207500 2.67432500 0.00817065
4.63207500 2.67432500 5.04365790
4.63207500 6.24008810 2.54649686
4.63207500 9.80585120 7.56139238
3.08805000 5.34865000 0.00817065
3.08805000 5.34865000 5.04365790
3.08805000 8.91441310 2.54649686
3.08805000 7.13152620 7.56139238
4.63207500 8.02297500 0.00817065
4.63207500 8.02297500 5.04365790
7.72012500 0.89144238 2.54649686
7.72012500 4.45720120 7.56139238
6.17610000 10.69729997 0.00817065
6.17610000 0.00000276 5.04365790
6.17610000 3.56576310 2.54649686
6.17610000 1.78287620 7.56139238
7.72012500 2.67432500 0.00817065
7.72012500 2.67432500 5.04365790
7.72012500 6.24008810 2.54649686
7.72012500 9.80585120 7.56139238
6.17610000 5.34865000 0.00817065
6.17610000 5.34865000 5.04365790
6.17610000 8.91441310 2.54649686
6.17610000 7.13152620 7.56139238
7.72012500 8.02297500 0.00817065
7.72012500 8.02297500 5.04365790
10.80817500 0.89144238 2.54649686
10.80817500 4.45720120 7.56139238
9.26415000 10.69729997 0.00817065
9.26415000 0.00000276 5.04365790
9.26415000 3.56576310 2.54649686
9.26415000 1.78287620 7.56139238
10.80817500 2.67432500 0.00817065
10.80817500 2.67432500 5.04365790
10.80817500 6.24008810 2.54649686
10.80817500 9.80585120 7.56139238
9.26415000 5.34865000 0.00817065
9.26415000 5.34865000 5.04365790
9.26415000 8.91441310 2.54649686
9.26415000 7.13152620 7.56139238
10.80817500 8.02297500 0.00817065
10.80817500 8.02297500 5.04365790
1.54402500 0.89144452 4.43241939
1.54402500 4.45721190 9.47746234
0.00000000 10.69729933 1.91187439
0.00000000 10.69729946 6.93006570
0.00000000 3.56577380 4.43241939
0.00000000 1.78288690 9.47746234
1.54402500 2.67432500 1.91187439
1.54402500 2.67432500 6.93006570
1.54402500 6.24009880 4.43241939
1.54402500 9.80586190 9.47746234
0.00000000 5.34865000 1.91187439
0.00000000 5.34865000 6.93006570
0.00000000 8.91442380 4.43241939
0.00000000 7.13153690 9.47746234
1.54402500 8.02297500 1.91187439
1.54402500 8.02297500 6.93006570
4.63207500 0.89144452 4.43241939
4.63207500 4.45721190 9.47746234
3.08805000 10.69729933 1.91187439
3.08805000 10.69729946 6.93006570
3.08805000 3.56577380 4.43241939
3.08805000 1.78288690 9.47746234
4.63207500 2.67432500 1.91187439
4.63207500 2.67432500 6.93006570
4.63207500 6.24009880 4.43241939
4.63207500 9.80586190 9.47746234
3.08805000 5.34865000 1.91187439
3.08805000 5.34865000 6.93006570
3.08805000 8.91442380 4.43241939
3.08805000 7.13153690 9.47746234
4.63207500 8.02297500 1.91187439
4.63207500 8.02297500 6.93006570
7.72012500 0.89144452 4.43241939
7.72012500 4.45721190 9.47746234
6.17610000 10.69729933 1.91187439
6.17610000 10.69729946 6.93006570
6.17610000 3.56577380 4.43241939
6.17610000 1.78288690 9.47746234
7.72012500 2.67432500 1.91187439
7.72012500 2.67432500 6.93006570
7.72012500 6.24009880 4.43241939
7.72012500 9.80586190 9.47746234
6.17610000 5.34865000 1.91187439
6.17610000 5.34865000 6.93006570
6.17610000 8.91442380 4.43241939
6.17610000 7.13153690 9.47746234
7.72012500 8.02297500 1.91187439
7.72012500 8.02297500 6.93006570
10.80817500 0.89144452 4.43241939
10.80817500 4.45721190 9.47746234
9.26415000 10.69729933 1.91187439
9.26415000 10.69729946 6.93006570
9.26415000 3.56577380 4.43241939
9.26415000 1.78288690 9.47746234
10.80817500 2.67432500 1.91187439
10.80817500 2.67432500 6.93006570
10.80817500 6.24009880 4.43241939
10.80817500 9.80586190 9.47746234
9.26415000 5.34865000 1.91187439
9.26415000 5.34865000 6.93006570
9.26415000 8.91442380 4.43241939
9.26415000 7.13153690 9.47746234
10.80817500 8.02297500 1.91187439
10.80817500 8.02297500 6.93006570
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 24247
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 24248
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 24261
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 24297
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 24297
k-point 6 : 0.0000 0.0000 0.3333 plane waves: 24299
k-point 7 : 0.3333 0.0000 0.3333 plane waves: 24272
k-point 8 : -0.3333 0.0000 0.3333 plane waves: 24272
k-point 9 : 0.0000 0.3333 0.3333 plane waves: 24251
k-point 10 : 0.0000-0.3333 0.3333 plane waves: 24251
k-point 11 : 0.3333 0.3333 0.3333 plane waves: 24258
k-point 12 : -0.3333-0.3333 0.3333 plane waves: 24258
k-point 13 : -0.3333 0.3333-0.3333 plane waves: 24258
k-point 14 : 0.3333-0.3333-0.3333 plane waves: 24258
maximum and minimum number of plane-waves per node : 24299 24247
maximum number of plane-waves: 24299
maximum index in each direction:
IXMAX= 20 IYMAX= 17 IZMAX= 16
IXMIN= -20 IYMIN= -17 IZMIN= -16
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 233942. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 93358. kBytes
fftplans : 6383. kBytes
grid : 24330. kBytes
one-center: 393. kBytes
wavefun : 79478. kBytes
INWAV: cpu time 3.7399: real time 3.8385
Broyden mixing: mesh for mixing (old mesh)
NGX = 41 NGY = 35 NGZ = 33
(NGX =168 NGY =140 NGZ =140)
gives a total of 47355 points
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 558 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
First call to EWALD: gamma= 0.161
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0039: real time 0.0041
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0819: real time 0.0912
SETDIJ: cpu time 0.0120: real time 0.0186
EDDAV: cpu time 67.9966: real time 68.3109
DOS: cpu time 0.0082: real time 0.0151
CHARGE: cpu time 1.1748: real time 1.1790
MIXING: cpu time 0.0059: real time 0.0102
--------------------------------------------
LOOP: cpu time 69.2795: real time 69.6251
eigenvalue-minimisations : 11208
total energy-change (2. order) :-0.9559910E+03 (-0.1127255E+03)
number of electron 512.0000031 magnetization
augmentation part -8.1627622 magnetization
Broyden mixing:
rms(total) = 0.31608E+01 rms(broyden)= 0.31607E+01
rms(prec ) = 0.36945E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.91477194
-Hartree energ DENC = -2058.74198959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.04952553
PAW double counting = 84252.00220568 -83173.38671446
entropy T*S EENTRO = -0.03799683
eigenvalues EBANDS = 1099.49896844
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.99097563 eV
energy without entropy = -955.95297880 energy(sigma->0) = -955.97197722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
POTLOK: cpu time 0.0758: real time 0.0763
SETDIJ: cpu time 0.0080: real time 0.0080
EDDAV: cpu time 67.4981: real time 67.7497
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 1.1708: real time 1.1800
MIXING: cpu time 0.0048: real time 0.0059
--------------------------------------------
LOOP: cpu time 68.7620: real time 69.0245
eigenvalue-minimisations : 11112
total energy-change (2. order) :-0.9999667E+01 (-0.2299722E+02)
number of electron 512.0000034 magnetization
augmentation part -7.7770950 magnetization
Broyden mixing:
rms(total) = 0.19151E+01 rms(broyden)= 0.19149E+01
rms(prec ) = 0.21446E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7076
0.7076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.91477194
-Hartree energ DENC = -2034.73773259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.23300019
PAW double counting = 82184.26192482 -81105.39024359
entropy T*S EENTRO = -0.00000003
eigenvalues EBANDS = 1067.01738346
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -965.99064214 eV
energy without entropy = -965.99064211 energy(sigma->0) = -965.99064213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
POTLOK: cpu time 0.0749: real time 0.0753
SETDIJ: cpu time 0.0081: real time 0.0081
EDDAV: cpu time 73.5885: real time 73.8437
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 1.1765: real time 1.1798
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 74.8559: real time 75.1150
eigenvalue-minimisations : 12264
total energy-change (2. order) : 0.1443620E+01 (-0.1598093E+01)
number of electron 512.0000033 magnetization
augmentation part -7.7737031 magnetization
Broyden mixing:
rms(total) = 0.13928E+01 rms(broyden)= 0.13928E+01
rms(prec ) = 0.14649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4812
1.0460 1.9164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.91477194
-Hartree energ DENC = -2044.44318950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.93451817
PAW double counting = 77714.52275960 -76635.82696847
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1077.64083214
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.54702245 eV
energy without entropy = -964.54702245 energy(sigma->0) = -964.54702245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
POTLOK: cpu time 0.0766: real time 0.0770
SETDIJ: cpu time 0.0080: real time 0.0080
EDDAV: cpu time 72.3206: real time 72.6134
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 1.1773: real time 1.1807
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 73.5910: real time 73.8876
eigenvalue-minimisations : 12000
total energy-change (2. order) : 0.5892521E+00 (-0.4613728E+00)
number of electron 512.0000032 magnetization
augmentation part -7.9375565 magnetization
Broyden mixing:
rms(total) = 0.44932E+00 rms(broyden)= 0.44926E+00
rms(prec ) = 0.46263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4104
2.1156 0.9138 1.2019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.91477194
-Hartree energ DENC = -2067.08086069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.56795604
PAW double counting = 69458.69502343 -68380.44862218
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1099.68370739
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.95777040 eV
energy without entropy = -963.95777040 energy(sigma->0) = -963.95777040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
POTLOK: cpu time 0.0764: real time 0.0767
SETDIJ: cpu time 0.0080: real time 0.0080
EDDAV: cpu time 69.0293: real time 69.3444
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 1.1765: real time 1.1803
MIXING: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 70.2979: real time 70.6173
eigenvalue-minimisations : 11376
total energy-change (2. order) :-0.1761537E+00 (-0.2491625E+00)
number of electron 512.0000031 magnetization
augmentation part -7.8854842 magnetization
Broyden mixing:
rms(total) = 0.24620E+00 rms(broyden)= 0.24616E+00
rms(prec ) = 0.25846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2343
2.0762 1.3903 0.9590 0.5118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.91477194
-Hartree energ DENC = -2061.22701947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11408996
PAW double counting = 66859.37951692 -65781.20035957
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.17482247
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.13392409 eV
energy without entropy = -964.13392409 energy(sigma->0) = -964.13392409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0753: real time 0.0758
SETDIJ: cpu time 0.0080: real time 0.0080
EDDAV: cpu time 69.2292: real time 69.5227
DOS: cpu time 0.0049: real time 0.0050
CHARGE: cpu time 1.1743: real time 1.1778
MIXING: cpu time 0.0034: real time 0.0035
--------------------------------------------
LOOP: cpu time 70.4952: real time 70.7928
eigenvalue-minimisations : 11352
total energy-change (2. order) : 0.2635794E-01 (-0.7980240E-02)
number of electron 512.0000031 magnetization
augmentation part -7.8772707 magnetization
Broyden mixing:
rms(total) = 0.15561E+00 rms(broyden)= 0.15561E+00
rms(prec ) = 0.16244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3784
2.3845 1.3136 1.3136 0.8539 1.0266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.91477194
-Hartree energ DENC = -2060.61339140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.06392620
PAW double counting = 66273.90814075 -65195.72177889
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.63051160
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.10756614 eV
energy without entropy = -964.10756614 energy(sigma->0) = -964.10756614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0751: real time 0.0755
SETDIJ: cpu time 0.0080: real time 0.0080
EDDAV: cpu time 69.9309: real time 70.3009
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 1.1765: real time 1.1800
MIXING: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 71.1986: real time 71.5725
eigenvalue-minimisations : 11568
total energy-change (2. order) : 0.1252377E-01 (-0.2982963E-02)
number of electron 512.0000031 magnetization
augmentation part -7.8781287 magnetization
Broyden mixing:
rms(total) = 0.58740E-01 rms(broyden)= 0.58737E-01
rms(prec ) = 0.61144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4044
2.5244 1.5846 1.5846 0.7361 1.0319 0.9647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.91477194
-Hartree energ DENC = -2060.75015659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.07591303
PAW double counting = 66043.36041260 -64965.15333873
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.74710171
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.09504237 eV
energy without entropy = -964.09504237 energy(sigma->0) = -964.09504237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0752: real time 0.0755
SETDIJ: cpu time 0.0080: real time 0.0080
EDDAV: cpu time 75.3777: real time 75.7145
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 1.1808: real time 1.1843
MIXING: cpu time 0.0036: real time 0.0036
--------------------------------------------
LOOP: cpu time 76.6500: real time 76.9906
eigenvalue-minimisations : 12696
total energy-change (2. order) : 0.1385027E-02 (-0.1720577E-03)
number of electron 512.0000031 magnetization
augmentation part -7.8804210 magnetization
Broyden mixing:
rms(total) = 0.23458E-01 rms(broyden)= 0.23458E-01
rms(prec ) = 0.24504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
2.4331 2.4331 1.3281 1.3281 0.8089 0.9857 0.9857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.91477194
-Hartree energ DENC = -2061.27975850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11452148
PAW double counting = 65942.17584107 -64863.96124115
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.23195415
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.09365735 eV
energy without entropy = -964.09365735 energy(sigma->0) = -964.09365735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0756: real time 0.0758
SETDIJ: cpu time 0.0081: real time 0.0081
EDDAV: cpu time 74.4978: real time 74.8927
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 1.1751: real time 1.1785
MIXING: cpu time 0.0036: real time 0.0036
--------------------------------------------
LOOP: cpu time 75.7650: real time 76.1634
eigenvalue-minimisations : 12504
total energy-change (2. order) : 0.1768001E-03 (-0.1527296E-03)
number of electron 512.0000031 magnetization
augmentation part -7.8822920 magnetization
Broyden mixing:
rms(total) = 0.76569E-02 rms(broyden)= 0.76563E-02
rms(prec ) = 0.78880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3237
2.4441 2.4441 1.3432 1.3432 0.9829 0.9829 0.8134 0.2354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.91477194
-Hartree energ DENC = -2061.37248837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12054853
PAW double counting = 65922.69498369 -64844.47286054
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.31131055
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.09348055 eV
energy without entropy = -964.09348055 energy(sigma->0) = -964.09348055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0751: real time 0.0754
SETDIJ: cpu time 0.0080: real time 0.0080
EDDAV: cpu time 67.1952: real time 67.4411
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 1.1756: real time 1.1791
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 68.4618: real time 68.7116
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.2193966E-04 (-0.2959336E-04)
number of electron 512.0000031 magnetization
augmentation part -7.8821734 magnetization
Broyden mixing:
rms(total) = 0.68999E-02 rms(broyden)= 0.68998E-02
rms(prec ) = 0.71331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
2.5608 2.5608 1.2990 1.2990 0.9892 0.9395 0.8128 0.9659 0.9659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.91477194
-Hartree energ DENC = -2061.32268905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11643737
PAW double counting = 65913.74488006 -64835.52260554
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.26544908
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.09350249 eV
energy without entropy = -964.09350249 energy(sigma->0) = -964.09350249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0755: real time 0.0758
SETDIJ: cpu time 0.0080: real time 0.0080
EDDAV: cpu time 70.1114: real time 70.4599
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 1.1757: real time 1.1802
MIXING: cpu time 0.0039: real time 0.0039
--------------------------------------------
LOOP: cpu time 71.3790: real time 71.7324
eigenvalue-minimisations : 11616
total energy-change (2. order) : 0.7082490E-05 (-0.4383633E-05)
number of electron 512.0000031 magnetization
augmentation part -7.8822668 magnetization
Broyden mixing:
rms(total) = 0.46744E-02 rms(broyden)= 0.46744E-02
rms(prec ) = 0.47752E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4886
3.0305 2.2008 2.2008 1.2135 1.2135 1.2092 1.2092 0.8250 0.8250 0.9581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.91477194
-Hartree energ DENC = -2061.35336499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11822690
PAW double counting = 65904.26967520 -64826.04681727
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.29375915
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.09349540 eV
energy without entropy = -964.09349540 energy(sigma->0) = -964.09349540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0766: real time 0.0770
SETDIJ: cpu time 0.0080: real time 0.0080
EDDAV: cpu time 71.6179: real time 71.9165
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 1.1756: real time 1.1791
MIXING: cpu time 0.0039: real time 0.0039
--------------------------------------------
LOOP: cpu time 72.8867: real time 73.1893
eigenvalue-minimisations : 11904
total energy-change (2. order) :-0.1687869E-04 (-0.1042399E-04)
number of electron 512.0000031 magnetization
augmentation part -7.8814480 magnetization
Broyden mixing:
rms(total) = 0.33500E-02 rms(broyden)= 0.33499E-02
rms(prec ) = 0.36728E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4007
3.0269 2.3428 2.3428 1.1098 1.1098 1.1594 1.1594 0.9617 0.7655 0.7655
0.6642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.91477194
-Hartree energ DENC = -2061.29683459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11261266
PAW double counting = 65878.80800032 -64800.58582142
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.24350515
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.09351228 eV
energy without entropy = -964.09351228 energy(sigma->0) = -964.09351228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0766: real time 0.0769
SETDIJ: cpu time 0.0080: real time 0.0080
EDDAV: cpu time 67.5427: real time 67.8612
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 1.1740: real time 1.1775
MIXING: cpu time 0.0037: real time 0.0037
--------------------------------------------
LOOP: cpu time 68.8097: real time 69.1321
eigenvalue-minimisations : 11040
total energy-change (2. order) : 0.7483031E-05 (-0.1884579E-05)
number of electron 512.0000031 magnetization
augmentation part -7.8815890 magnetization
Broyden mixing:
rms(total) = 0.30745E-02 rms(broyden)= 0.30745E-02
rms(prec ) = 0.32853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4064
2.8684 2.8684 2.1575 1.0752 1.0752 1.2221 1.2221 1.1489 0.9627 0.8840
0.8183 0.5733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.91477194
-Hartree energ DENC = -2061.31123745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11364179
PAW double counting = 65878.66425676 -64800.44209262
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.25690112
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.09350480 eV
energy without entropy = -964.09350480 energy(sigma->0) = -964.09350480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0763: real time 0.0767
SETDIJ: cpu time 0.0079: real time 0.0080
EDDAV: cpu time 67.5879: real time 67.8564
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 1.1826: real time 1.1873
MIXING: cpu time 0.0040: real time 0.0040
--------------------------------------------
LOOP: cpu time 68.8635: real time 69.1371
eigenvalue-minimisations : 11040
total energy-change (2. order) : 0.7039329E-05 (-0.2939159E-05)
number of electron 512.0000031 magnetization
augmentation part -7.8817691 magnetization
Broyden mixing:
rms(total) = 0.15371E-02 rms(broyden)= 0.15370E-02
rms(prec ) = 0.15626E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3738
2.6006 2.6006 2.1989 1.1504 1.1504 1.3685 1.3685 1.3460 0.9767 0.8418
0.8418 0.7074 0.7074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.91477194
-Hartree energ DENC = -2061.32718889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11479942
PAW double counting = 65878.00504029 -64799.78292200
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27174782
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.09349776 eV
energy without entropy = -964.09349776 energy(sigma->0) = -964.09349776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.0762: real time 0.0767
SETDIJ: cpu time 0.0080: real time 0.0080
EDDAV: cpu time 68.6424: real time 68.9010
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 1.1780: real time 1.1824
MIXING: cpu time 0.0038: real time 0.0038
--------------------------------------------
LOOP: cpu time 69.9130: real time 70.1765
eigenvalue-minimisations : 11256
total energy-change (2. order) : 0.6073242E-07 (-0.2840495E-06)
number of electron 512.0000031 magnetization
augmentation part -7.8817580 magnetization
Broyden mixing:
rms(total) = 0.73241E-03 rms(broyden)= 0.73237E-03
rms(prec ) = 0.76042E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4293
2.7611 2.7611 2.2105 2.2105 1.1277 1.1277 1.2434 1.2434 0.9106 0.9106
0.9990 0.9990 0.8068 0.6987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.91477194
-Hartree energ DENC = -2061.32556875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11473161
PAW double counting = 65878.63080426 -64800.40870379
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27021337
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.09349770 eV
energy without entropy = -964.09349770 energy(sigma->0) = -964.09349770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.0764: real time 0.0769
SETDIJ: cpu time 0.0080: real time 0.0080
EDDAV: cpu time 69.4373: real time 69.7439
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 1.1748: real time 1.1783
MIXING: cpu time 0.0039: real time 0.0040
--------------------------------------------
LOOP: cpu time 70.7053: real time 71.0159
eigenvalue-minimisations : 11472
total energy-change (2. order) : 0.5842885E-06 (-0.1650627E-06)
number of electron 512.0000031 magnetization
augmentation part -7.8818110 magnetization
Broyden mixing:
rms(total) = 0.16544E-03 rms(broyden)= 0.16535E-03
rms(prec ) = 0.18207E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3963
2.8232 2.4171 2.4171 1.7127 1.7127 1.1696 1.1696 1.2045 1.2045 0.9866
0.9866 0.8642 0.8361 0.7204 0.7204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.91477194
-Hartree energ DENC = -2061.33104084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11517108
PAW double counting = 65879.08907086 -64800.86683393
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27511012
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.09349712 eV
energy without entropy = -964.09349712 energy(sigma->0) = -964.09349712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.0764: real time 0.0768
SETDIJ: cpu time 0.0080: real time 0.0080
EDDAV: cpu time 65.9408: real time 66.2310
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 1.1795: real time 1.1840
MIXING: cpu time 0.0048: real time 0.0048
--------------------------------------------
LOOP: cpu time 67.2144: real time 67.5096
eigenvalue-minimisations : 10776
total energy-change (2. order) :-0.9122596E-07 (-0.3344493E-07)
number of electron 512.0000031 magnetization
augmentation part -7.8817923 magnetization
Broyden mixing:
rms(total) = 0.17602E-03 rms(broyden)= 0.17602E-03
rms(prec ) = 0.17840E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3913
2.9020 2.4014 2.4014 1.9801 1.9801 1.1721 1.1721 1.1935 1.1935 0.7312
0.7312 1.0154 0.9694 0.9188 0.7961 0.7030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.91477194
-Hartree energ DENC = -2061.32962292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11505531
PAW double counting = 65878.86039411 -64800.63819229
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27384298
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.09349721 eV
energy without entropy = -964.09349721 energy(sigma->0) = -964.09349721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.0762: real time 0.0766
SETDIJ: cpu time 0.0080: real time 0.0080
EDDAV: cpu time 70.5193: real time 70.7913
DOS: cpu time 0.0046: real time 0.0047
CHARGE: cpu time 1.1756: real time 1.1793
MIXING: cpu time 0.0046: real time 0.0046
--------------------------------------------
LOOP: cpu time 71.7883: real time 72.0646
eigenvalue-minimisations : 11688
total energy-change (2. order) : 0.1391163E-07 (-0.1867983E-08)
number of electron 512.0000031 magnetization
augmentation part -7.8817887 magnetization
Broyden mixing:
rms(total) = 0.10413E-03 rms(broyden)= 0.10413E-03
rms(prec ) = 0.10595E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4161
2.9882 2.5440 2.5440 2.1229 1.5937 1.5937 1.1818 1.1818 1.2566 1.0278
1.0278 0.9693 0.9693 0.7935 0.7935 0.7430 0.7430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.91477194
-Hartree energ DENC = -2061.32936583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11504200
PAW double counting = 65878.99471892 -64800.77251473
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27359684
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.09349719 eV
energy without entropy = -964.09349719 energy(sigma->0) = -964.09349719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.0761: real time 0.0765
SETDIJ: cpu time 0.0079: real time 0.0079
EDDAV: cpu time 64.1785: real time 64.4154
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 1.1754: real time 1.1789
MIXING: cpu time 0.0047: real time 0.0047
--------------------------------------------
LOOP: cpu time 65.4475: real time 65.6883
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.3373862E-07 ( 0.6060537E-10)
number of electron 512.0000031 magnetization
augmentation part -7.8817884 magnetization
Broyden mixing:
rms(total) = 0.19858E-04 rms(broyden)= 0.19857E-04
rms(prec ) = 0.21485E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4048
2.7952 2.7952 2.5361 1.9605 1.7016 1.7016 1.1774 1.1774 1.3984 1.0313
1.0313 1.0077 1.0077 0.8960 0.7792 0.7792 0.7552 0.7552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.91477194
-Hartree energ DENC = -2061.32914749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11503501
PAW double counting = 65879.15340764 -64800.93119503
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27337711
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.09349716 eV
energy without entropy = -964.09349716 energy(sigma->0) = -964.09349716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.0761: real time 0.0764
SETDIJ: cpu time 0.0080: real time 0.0080
EDDAV: cpu time 57.7064: real time 58.0078
DOS: cpu time 0.0046: real time 0.0047
CHARGE: cpu time 1.2068: real time 1.2118
MIXING: cpu time 0.0115: real time 0.0115
--------------------------------------------
LOOP: cpu time 59.0134: real time 59.3202
eigenvalue-minimisations : 9048
total energy-change (2. order) :-0.3608875E-08 (-0.1030477E-09)
number of electron 512.0000031 magnetization
augmentation part -7.8817880 magnetization
Broyden mixing:
rms(total) = 0.19796E-04 rms(broyden)= 0.19796E-04
rms(prec ) = 0.20531E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3614
2.7971 2.7971 2.4568 1.9745 1.8628 1.8628 1.1763 1.1763 1.3515 1.0794
0.9689 0.9689 0.9985 0.7643 0.7643 0.8363 0.7745 0.7745 0.4822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.91477194
-Hartree energ DENC = -2061.32917420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11503594
PAW double counting = 65879.14833033 -64800.92611944
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27340460
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.09349716 eV
energy without entropy = -964.09349716 energy(sigma->0) = -964.09349716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.0760: real time 0.0764
SETDIJ: cpu time 0.0079: real time 0.0079
EDDAV: cpu time 41.8117: real time 41.9891
DOS: cpu time 0.0046: real time 0.0047
CHARGE: cpu time 1.1759: real time 1.1801
MIXING: cpu time 0.0052: real time 0.0052
--------------------------------------------
LOOP: cpu time 43.0813: real time 43.2635
eigenvalue-minimisations : 5760
total energy-change (2. order) :-0.2379238E-08 ( 0.2585620E-09)
number of electron 512.0000031 magnetization
augmentation part -7.8817876 magnetization
Broyden mixing:
rms(total) = 0.14627E-04 rms(broyden)= 0.14627E-04
rms(prec ) = 0.15255E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3404
2.7799 2.7799 2.5080 2.0685 1.9114 1.9114 1.1771 1.1771 1.3284 0.9579
0.9579 1.0572 1.0114 0.8253 0.7805 0.7805 0.7453 0.7453 0.6530 0.6530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.91477194
-Hartree energ DENC = -2061.32911309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11503175
PAW double counting = 65879.15811689 -64800.93590627
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27334796
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.09349717 eV
energy without entropy = -964.09349717 energy(sigma->0) = -964.09349717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.0780: real time 0.0784
SETDIJ: cpu time 0.0080: real time 0.0080
EDDAV: cpu time 41.6901: real time 41.9141
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 1.1764: real time 1.1797
MIXING: cpu time 0.0050: real time 0.0050
--------------------------------------------
LOOP: cpu time 42.9623: real time 43.1901
eigenvalue-minimisations : 5712
total energy-change (2. order) :-0.2757588E-08 ( 0.2767378E-09)
number of electron 512.0000031 magnetization
augmentation part -7.8817868 magnetization
Broyden mixing:
rms(total) = 0.10674E-04 rms(broyden)= 0.10674E-04
rms(prec ) = 0.11572E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3790
2.7844 2.7844 2.3425 2.1264 2.1264 2.0312 1.1705 1.1705 1.1635 1.1635
1.3395 1.0947 1.0947 1.0320 0.7610 0.7610 0.9740 0.8874 0.7797 0.7797
0.5917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.91477194
-Hartree energ DENC = -2061.32901748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11502518
PAW double counting = 65879.17228574 -64800.95007504
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27325883
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.09349717 eV
energy without entropy = -964.09349717 energy(sigma->0) = -964.09349717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.0749: real time 0.0752
SETDIJ: cpu time 0.0079: real time 0.0079
EDDAV: cpu time 41.7421: real time 41.8926
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 1.1761: real time 1.1801
MIXING: cpu time 0.0054: real time 0.0054
--------------------------------------------
LOOP: cpu time 43.0112: real time 43.1661
eigenvalue-minimisations : 5712
total energy-change (2. order) :-0.1644366E-08 ( 0.2519471E-09)
number of electron 512.0000031 magnetization
augmentation part -7.8817867 magnetization
Broyden mixing:
rms(total) = 0.66700E-05 rms(broyden)= 0.66699E-05
rms(prec ) = 0.68840E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3823
2.9322 2.7993 2.4397 2.4397 2.1337 2.1337 1.1743 1.1743 1.2599 1.0973
1.0973 1.1230 0.9937 0.9937 0.9399 0.9399 0.9564 0.8148 0.7560 0.7560
0.7280 0.7280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.91477194
-Hartree energ DENC = -2061.32902915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11502646
PAW double counting = 65879.18283288 -64800.96062233
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27326937
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.09349717 eV
energy without entropy = -964.09349717 energy(sigma->0) = -964.09349717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.0763: real time 0.0767
SETDIJ: cpu time 0.0080: real time 0.0080
EDDAV: cpu time 41.7694: real time 41.9158
DOS: cpu time 0.0048: real time 0.0049
--------------------------------------------
LOOP: cpu time 41.8585: real time 42.0052
eigenvalue-minimisations : 5712
total energy-change (2. order) :-0.8221832E-09 ( 0.8874501E-10)
number of electron 512.0000031 magnetization
augmentation part -7.8817867 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.91477194
-Hartree energ DENC = -2061.32901732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11502622
PAW double counting = 65879.19673170 -64800.97452136
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27325800
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.09349717 eV
energy without entropy = -964.09349717 energy(sigma->0) = -964.09349717
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991
(the norm of the test charge is 1.0000)
1 -80.5036 2 -80.5314 3 -80.4387 4 -80.5117 5 -80.5036
6 -80.5314 7 -80.4387 8 -80.5117 9 -80.5036 10 -80.5314
11 -80.4387 12 -80.5117 13 -80.5036 14 -80.5314 15 -80.4387
16 -80.5117 17 -80.5036 18 -80.5314 19 -80.4387 20 -80.5117
21 -80.5036 22 -80.5314 23 -80.4387 24 -80.5117 25 -80.5036
26 -80.5314 27 -80.4387 28 -80.5117 29 -80.5036 30 -80.5314
31 -80.4387 32 -80.5117 33 -80.5036 34 -80.5314 35 -80.4387
36 -80.5117 37 -80.5036 38 -80.5314 39 -80.4387 40 -80.5117
41 -80.5036 42 -80.5314 43 -80.4387 44 -80.5117 45 -80.5036
46 -80.5314 47 -80.4387 48 -80.5117 49 -80.5036 50 -80.5314
51 -80.4387 52 -80.5117 53 -80.5036 54 -80.5314 55 -80.4387
56 -80.5117 57 -80.5036 58 -80.5314 59 -80.4387 60 -80.5117
61 -80.5036 62 -80.5314 63 -80.4387 64 -80.5117 65 -44.9363
66 -44.8686 67 -44.9620 68 -44.9655 69 -44.9363 70 -44.8686
71 -44.9621 72 -44.9655 73 -44.9363 74 -44.8686 75 -44.9620
76 -44.9655 77 -44.9363 78 -44.8686 79 -44.9620 80 -44.9655
81 -44.9363 82 -44.8686 83 -44.9620 84 -44.9655 85 -44.9363
86 -44.8686 87 -44.9621 88 -44.9655 89 -44.9363 90 -44.8686
91 -44.9620 92 -44.9655 93 -44.9363 94 -44.8686 95 -44.9620
96 -44.9655 97 -44.9363 98 -44.8686 99 -44.9620 100 -44.9655
101 -44.9363 102 -44.8686 103 -44.9621 104 -44.9655 105 -44.9363
106 -44.8686 107 -44.9620 108 -44.9655 109 -44.9363 110 -44.8686
111 -44.9620 112 -44.9655 113 -44.9363 114 -44.8686 115 -44.9620
116 -44.9655 117 -44.9363 118 -44.8686 119 -44.9621 120 -44.9655
121 -44.9363 122 -44.8686 123 -44.9620 124 -44.9655 125 -44.9363
126 -44.8686 127 -44.9620 128 -44.9655
E-fermi : 9.0149 XC(G=0): -11.3151 alpha+bet :-16.2924
Fermi energy: 9.0148996121
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -7.3477 2.00000
2 -6.5496 2.00000
3 -6.5496 2.00000
4 -6.2900 2.00000
5 -6.2900 2.00000
6 -6.1706 2.00000
7 -6.1256 2.00000
8 -5.5321 2.00000
9 -5.5321 2.00000
10 -5.5321 2.00000
11 -5.5321 2.00000
12 -5.4034 2.00000
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14 -5.3539 2.00000
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18 -5.1056 2.00000
19 -5.1056 2.00000
20 -4.4507 2.00000
21 -4.4507 2.00000
22 -4.4507 2.00000
23 -4.4507 2.00000
24 -4.3918 2.00000
25 -4.3918 2.00000
26 -4.3918 2.00000
27 -4.3918 2.00000
28 -4.3670 2.00000
29 -4.3670 2.00000
30 -3.9673 2.00000
31 -3.9673 2.00000
32 -3.9673 2.00000
33 -3.8045 2.00000
34 -3.4426 2.00000
35 -3.4426 2.00000
36 -3.4167 2.00000
37 -3.4167 2.00000
38 -3.4167 2.00000
39 -3.3704 2.00000
40 -3.3703 2.00000
41 -3.3050 2.00000
42 -3.3050 2.00000
43 -3.1697 2.00000
44 -3.1697 2.00000
45 -3.1697 2.00000
46 -3.1535 2.00000
47 -3.1535 2.00000
48 -2.9599 2.00000
49 -2.9599 2.00000
50 -2.9079 2.00000
51 -2.9079 2.00000
52 -2.7405 2.00000
53 -2.7405 2.00000
54 -2.4701 2.00000
55 -2.4701 2.00000
56 -2.4701 2.00000
57 -2.4701 2.00000
58 -2.4364 2.00000
59 -2.4364 2.00000
60 -2.4364 2.00000
61 -2.4190 2.00000
62 -2.4190 2.00000
63 -2.1345 2.00000
64 -2.1345 2.00000
65 -0.4856 2.00000
66 -0.4234 2.00000
67 -0.4234 2.00000
68 -0.4234 2.00000
69 -0.1273 2.00000
70 -0.1273 2.00000
71 -0.1273 2.00000
72 0.2170 2.00000
73 0.2170 2.00000
74 0.2185 2.00000
75 0.2185 2.00000
76 0.4188 2.00000
77 0.4188 2.00000
78 0.5106 2.00000
79 0.5106 2.00000
80 0.8334 2.00000
81 0.8334 2.00000
82 0.8427 2.00000
83 0.8427 2.00000
84 0.8427 2.00000
85 0.8427 2.00000
86 0.9862 2.00000
87 0.9862 2.00000
88 1.0785 2.00000
89 1.0785 2.00000
90 1.0785 2.00000
91 1.2419 2.00000
92 1.2419 2.00000
93 1.2649 2.00000
94 1.2649 2.00000
95 1.4861 2.00000
96 1.4861 2.00000
97 1.4861 2.00000
98 1.6451 2.00000
99 1.6451 2.00000
100 1.8203 2.00000
101 1.8203 2.00000
102 1.8203 2.00000
103 1.8203 2.00000
104 2.2078 2.00000
105 2.2078 2.00000
106 2.2078 2.00000
107 2.2078 2.00000
108 2.2096 2.00000
109 2.2096 2.00000
110 2.2888 2.00000
111 2.2888 2.00000
112 2.5086 2.00000
113 2.5086 2.00000
114 2.6482 2.00000
115 2.6482 2.00000
116 2.6482 2.00000
117 2.6482 2.00000
118 2.7852 2.00000
119 2.7852 2.00000
120 2.7978 2.00000
121 2.7978 2.00000
122 2.9587 2.00000
123 2.9587 2.00000
124 3.1678 2.00000
125 3.1678 2.00000
126 3.2074 2.00000
127 3.2074 2.00000
128 3.2074 2.00000
129 3.4794 2.00000
130 3.4794 2.00000
131 3.4855 2.00000
132 3.4855 2.00000
133 3.5120 2.00000
134 3.5120 2.00000
135 3.5819 2.00000
136 3.5819 2.00000
137 3.5819 2.00000
138 3.5819 2.00000
139 3.6050 2.00000
140 3.6050 2.00000
141 3.6339 2.00000
142 3.6339 2.00000
143 3.7104 2.00000
144 3.7503 2.00000
145 3.8853 2.00000
146 3.8853 2.00000
147 4.0120 2.00000
148 4.0120 2.00000
149 4.0120 2.00000
150 4.1002 2.00000
151 4.1002 2.00000
152 4.4026 2.00000
153 4.4026 2.00000
154 4.4513 2.00000
155 4.4513 2.00000
156 4.5192 2.00000
157 4.5192 2.00000
158 4.5192 2.00000
159 4.5192 2.00000
160 4.7921 2.00000
161 4.7921 2.00000
162 4.8300 2.00000
163 4.8301 2.00000
164 4.8301 2.00000
165 4.8594 2.00000
166 4.8594 2.00000
167 4.8594 2.00000
168 4.8594 2.00000
169 4.9434 2.00000
170 4.9434 2.00000
171 4.9895 2.00000
172 4.9895 2.00000
173 5.0312 2.00000
174 5.0312 2.00000
175 5.1320 2.00000
176 5.1320 2.00000
177 5.3347 2.00000
178 5.3347 2.00000
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180 5.3761 2.00000
181 5.3761 2.00000
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183 5.4417 2.00000
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185 5.4484 2.00000
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191 5.5011 2.00000
192 5.5011 2.00000
193 5.6300 2.00000
194 5.6300 2.00000
195 5.7000 2.00000
196 5.7001 2.00000
197 5.7001 2.00000
198 5.7030 2.00000
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200 5.7386 2.00000
201 5.7387 2.00000
202 5.7387 2.00000
203 5.7504 2.00000
204 5.7504 2.00000
205 5.7504 2.00000
206 5.7504 2.00000
207 5.8678 2.00000
208 5.8678 2.00000
209 5.8678 2.00000
210 5.9322 2.00000
211 5.9322 2.00000
212 5.9665 2.00000
213 5.9665 2.00000
214 6.1092 2.00000
215 6.1092 2.00000
216 6.1102 2.00000
217 6.1102 2.00000
218 6.3575 2.00000
219 6.3575 2.00000
220 6.4200 2.00000
221 6.4200 2.00000
222 6.4704 2.00000
223 6.4704 2.00000
224 6.5038 2.00000
225 6.5038 2.00000
226 6.5038 2.00000
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230 6.5074 2.00000
231 6.7439 2.00000
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233 6.8246 2.00000
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237 6.8741 2.00000
238 6.8741 2.00000
239 6.9625 2.00000
240 6.9625 2.00000
241 6.9625 2.00000
242 7.2297 2.00000
243 7.2297 2.00000
244 7.2467 2.00000
245 7.2467 2.00000
246 7.3546 2.00000
247 7.3546 2.00000
248 7.5034 2.00000
249 7.5034 2.00000
250 7.5358 2.00000
251 7.5358 2.00000
252 7.5553 2.00000
253 7.5553 2.00000
254 8.0264 2.00000
255 8.0905 2.00000
256 8.0905 2.00000
257 10.2973 0.00000
258 10.2973 0.00000
259 10.2974 0.00000
260 10.4224 0.00000
261 10.4224 0.00000
262 10.4224 0.00000
263 11.7223 0.00000
264 11.7223 0.00000
265 11.7601 0.00000
266 11.7601 0.00000
267 11.8329 0.00000
268 11.8329 0.00000
269 11.9998 0.00000
270 11.9998 0.00000
271 11.9998 0.00000
272 11.9998 0.00000
273 12.1690 0.00000
274 12.1690 0.00000
275 12.2730 0.00000
276 12.2730 0.00000
277 12.2730 0.00000
278 12.3149 0.00000
279 12.3149 0.00000
280 12.3149 0.00000
281 12.3149 0.00000
282 12.3567 0.00000
283 12.3567 0.00000
284 12.5752 0.00000
285 12.5752 0.00000
286 12.7669 0.00000
287 12.7669 0.00000
288 12.7669 0.00000
289 12.8723 0.00000
290 12.8724 0.00000
291 12.9705 0.00000
292 12.9705 0.00000
293 13.0769 0.00000
294 13.1085 0.00000
295 13.1085 0.00000
296 13.1737 0.00000
297 13.1737 0.00000
298 13.3090 0.00000
299 13.3090 0.00000
300 13.3090 0.00000
301 13.3090 0.00000
302 13.3342 0.00000
303 13.3342 0.00000
304 13.3342 0.00000
305 13.5830 0.00000
306 13.5830 0.00000
307 13.6622 0.00000
308 13.6644 0.00000
309 13.6644 0.00000
310 13.6828 0.00000
311 13.6828 0.00000
312 13.8312 0.00000
313 13.8312 0.00000
314 13.8312 0.00000
315 13.8830 0.00000
316 13.8830 0.00000
317 13.8830 0.00000
318 13.8830 0.00000
319 14.1656 0.00000
320 14.1656 0.00000
321 14.2361 0.00000
322 14.2750 0.00000
323 14.2750 0.00000
324 14.3342 0.00000
325 14.3977 0.00000
326 14.3977 0.00000
327 14.4529 0.00000
328 14.4529 0.00000
329 14.7131 0.00000
330 14.7131 0.00000
331 14.7131 0.00000
332 14.7131 0.00000
333 14.7133 0.00000
334 14.7133 0.00000
335 14.7742 0.00000
336 14.7743 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -7.2579 2.00000
2 -6.9900 2.00000
3 -6.2038 2.00000
4 -6.2038 2.00000
5 -6.0837 2.00000
6 -6.0383 2.00000
7 -5.9479 2.00000
8 -5.9479 2.00000
9 -5.9479 2.00000
10 -5.8254 2.00000
11 -5.7786 2.00000
12 -5.2061 2.00000
13 -5.0754 2.00000
14 -5.0754 2.00000
15 -5.0233 2.00000
16 -5.0233 2.00000
17 -4.9806 2.00000
18 -4.9806 2.00000
19 -4.8345 2.00000
20 -4.8345 2.00000
21 -4.8345 2.00000
22 -4.7803 2.00000
23 -4.7803 2.00000
24 -4.7803 2.00000
25 -4.3605 2.00000
26 -4.3605 2.00000
27 -4.1542 2.00000
28 -4.0921 2.00000
29 -3.9680 2.00000
30 -3.9680 2.00000
31 -3.8976 2.00000
32 -3.8976 2.00000
33 -3.8898 2.00000
34 -3.7285 2.00000
35 -3.6625 2.00000
36 -3.5250 2.00000
37 -3.5250 2.00000
38 -3.5224 2.00000
39 -3.5055 2.00000
40 -3.4057 2.00000
41 -3.4057 2.00000
42 -3.3500 2.00000
43 -3.1625 2.00000
44 -3.1111 2.00000
45 -2.9495 2.00000
46 -2.9202 2.00000
47 -2.8962 2.00000
48 -2.8962 2.00000
49 -2.8809 2.00000
50 -2.8311 2.00000
51 -2.8065 2.00000
52 -2.7171 2.00000
53 -2.7171 2.00000
54 -2.7171 2.00000
55 -2.6228 2.00000
56 -2.5880 2.00000
57 -2.4112 2.00000
58 -2.3683 2.00000
59 -2.3490 2.00000
60 -2.3358 2.00000
61 -2.3358 2.00000
62 -2.3044 2.00000
63 -2.2817 2.00000
64 -2.2817 2.00000
65 -0.4031 2.00000
66 -0.3434 2.00000
67 -0.1616 2.00000
68 -0.1133 2.00000
69 -0.0985 2.00000
70 -0.0985 2.00000
71 -0.0481 2.00000
72 0.1796 2.00000
73 0.2245 2.00000
74 0.2245 2.00000
75 0.4145 2.00000
76 0.4296 2.00000
77 0.4871 2.00000
78 0.4871 2.00000
79 0.5421 2.00000
80 0.5421 2.00000
81 0.6704 2.00000
82 0.6704 2.00000
83 0.6704 2.00000
84 0.8034 2.00000
85 0.8074 2.00000
86 0.8589 2.00000
87 0.9384 2.00000
88 0.9384 2.00000
89 0.9640 2.00000
90 0.9715 2.00000
91 0.9715 2.00000
92 1.0316 2.00000
93 1.1502 2.00000
94 1.3516 2.00000
95 1.3517 2.00000
96 1.3537 2.00000
97 1.5104 2.00000
98 1.5149 2.00000
99 1.6644 2.00000
100 1.8028 2.00000
101 1.9002 2.00000
102 1.9191 2.00000
103 1.9861 2.00000
104 1.9955 2.00000
105 2.0421 2.00000
106 2.0421 2.00000
107 2.2149 2.00000
108 2.4108 2.00000
109 2.4361 2.00000
110 2.4361 2.00000
111 2.5286 2.00000
112 2.6367 2.00000
113 2.6367 2.00000
114 2.6367 2.00000
115 2.8022 2.00000
116 2.8022 2.00000
117 2.8270 2.00000
118 2.8270 2.00000
119 2.8809 2.00000
120 2.8809 2.00000
121 2.8810 2.00000
122 2.8941 2.00000
123 2.8941 2.00000
124 3.0712 2.00000
125 3.0712 2.00000
126 3.0712 2.00000
127 3.0978 2.00000
128 3.1165 2.00000
129 3.1276 2.00000
130 3.1276 2.00000
131 3.2627 2.00000
132 3.4257 2.00000
133 3.4332 2.00000
134 3.4332 2.00000
135 3.6529 2.00000
136 3.7102 2.00000
137 3.7392 2.00000
138 3.7468 2.00000
139 3.7609 2.00000
140 3.7662 2.00000
141 3.7808 2.00000
142 3.8029 2.00000
143 3.8159 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 1.1739: real time 1.1783
FORLOC: cpu time 0.0617: real time 0.0619
FORNL : cpu time 23.4498: real time 23.5200
STRESS: cpu time 82.0724: real time 82.3650
FORCOR: cpu time 0.1268: real time 0.1284
FORHAR: cpu time 0.0732: real time 0.0752
MIXING: cpu time 0.0042: real time 0.0042
OFIELD: cpu time 0.0005: real time 0.0018
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 710.18971 710.18971 710.18971
Ewald -6075.15040 -6075.11602 -6006.81625 0.00000 0.02039 0.00000
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Total 0.69405 0.67597 0.93592 -0.00000 0.00172 0.00000
in kB 0.83241 0.81073 1.12250 -0.00000 0.00206 0.00000
external pressure = 0.92 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1335.86
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-----------------------------------------------------------------------------------------------
0.953E-07 -.577E-02 -.124E+02 0.112E-12 -.760E-13 -.924E-13 -.813E-07 0.483E-02 0.124E+02 0.559E-07 -.375E-06 -.567E-06
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.54402 0.89144 2.54650 0.000000 0.000016 -0.326254
1.54402 4.45720 7.56139 0.000000 0.000096 0.309815
0.00000 10.69730 0.00817 0.000000 0.000085 -0.157006
0.00000 0.00000 5.04366 0.000000 -0.000021 0.151450
0.00000 3.56576 2.54650 -0.000000 0.000172 -0.326237
0.00000 1.78288 7.56139 -0.000000 0.000084 0.309818
1.54402 2.67433 0.00817 -0.000000 0.000089 -0.157031
1.54402 2.67433 5.04366 0.000000 0.000060 0.151441
1.54402 6.24009 2.54650 0.000000 0.000161 -0.326237
1.54402 9.80585 7.56139 0.000000 0.000086 0.309815
0.00000 5.34865 0.00817 -0.000000 0.000096 -0.157019
0.00000 5.34865 5.04366 -0.000000 0.000107 0.151444
0.00000 8.91441 2.54650 -0.000000 0.000160 -0.326225
0.00000 7.13153 7.56139 0.000000 0.000099 0.309815
1.54402 8.02298 0.00817 -0.000000 0.000092 -0.157015
1.54402 8.02298 5.04366 -0.000000 0.000113 0.151437
4.63208 0.89144 2.54650 -0.000000 0.000017 -0.326254
4.63208 4.45720 7.56139 0.000000 0.000096 0.309815
3.08805 10.69730 0.00817 -0.000000 0.000085 -0.157006
3.08805 0.00000 5.04366 -0.000000 -0.000021 0.151450
3.08805 3.56576 2.54650 0.000000 0.000172 -0.326237
3.08805 1.78288 7.56139 -0.000000 0.000084 0.309818
4.63208 2.67433 0.00817 0.000000 0.000089 -0.157031
4.63208 2.67433 5.04366 -0.000000 0.000060 0.151441
4.63208 6.24009 2.54650 -0.000000 0.000161 -0.326237
4.63208 9.80585 7.56139 -0.000000 0.000086 0.309815
3.08805 5.34865 0.00817 0.000000 0.000096 -0.157019
3.08805 5.34865 5.04366 -0.000000 0.000107 0.151444
3.08805 8.91441 2.54650 0.000000 0.000160 -0.326225
3.08805 7.13153 7.56139 -0.000000 0.000099 0.309815
4.63208 8.02298 0.00817 0.000000 0.000092 -0.157015
4.63208 8.02298 5.04366 0.000000 0.000113 0.151437
7.72012 0.89144 2.54650 0.000000 0.000017 -0.326254
7.72012 4.45720 7.56139 -0.000000 0.000096 0.309815
6.17610 10.69730 0.00817 -0.000000 0.000085 -0.157006
6.17610 0.00000 5.04366 -0.000000 -0.000021 0.151450
6.17610 3.56576 2.54650 0.000000 0.000172 -0.326237
6.17610 1.78288 7.56139 0.000000 0.000084 0.309818
7.72012 2.67433 0.00817 -0.000000 0.000089 -0.157031
7.72012 2.67433 5.04366 -0.000000 0.000060 0.151441
7.72012 6.24009 2.54650 -0.000000 0.000161 -0.326237
7.72012 9.80585 7.56139 0.000000 0.000086 0.309815
6.17610 5.34865 0.00817 -0.000000 0.000096 -0.157019
6.17610 5.34865 5.04366 0.000000 0.000107 0.151444
6.17610 8.91441 2.54650 -0.000000 0.000160 -0.326225
6.17610 7.13153 7.56139 0.000000 0.000099 0.309815
7.72012 8.02298 0.00817 0.000000 0.000092 -0.157015
7.72012 8.02298 5.04366 0.000000 0.000113 0.151437
10.80818 0.89144 2.54650 0.000000 0.000017 -0.326254
10.80818 4.45720 7.56139 0.000000 0.000096 0.309815
9.26415 10.69730 0.00817 0.000000 0.000085 -0.157006
9.26415 0.00000 5.04366 0.000000 -0.000021 0.151450
9.26415 3.56576 2.54650 -0.000000 0.000172 -0.326237
9.26415 1.78288 7.56139 0.000000 0.000084 0.309818
10.80818 2.67433 0.00817 0.000000 0.000089 -0.157031
10.80818 2.67433 5.04366 0.000000 0.000060 0.151441
10.80818 6.24009 2.54650 0.000000 0.000161 -0.326237
10.80818 9.80585 7.56139 -0.000000 0.000086 0.309815
9.26415 5.34865 0.00817 0.000000 0.000096 -0.157019
9.26415 5.34865 5.04366 0.000000 0.000107 0.151444
9.26415 8.91441 2.54650 0.000000 0.000160 -0.326225
9.26415 7.13153 7.56139 -0.000000 0.000099 0.309815
10.80818 8.02298 0.00817 -0.000000 0.000092 -0.157015
10.80818 8.02298 5.04366 0.000000 0.000113 0.151437
1.54402 0.89144 4.43242 -0.000000 -0.000012 -0.026370
1.54402 4.45721 9.47746 -0.000000 -0.000102 0.040380
0.00000 10.69730 1.91187 0.000000 -0.000032 -0.120824
0.00000 10.69730 6.93007 0.000000 -0.000057 0.128817
0.00000 3.56577 4.43242 -0.000000 -0.000174 -0.026370
0.00000 1.78289 9.47746 0.000000 -0.000094 0.040379
1.54402 2.67433 1.91187 -0.000000 -0.000055 -0.120834
1.54402 2.67433 6.93007 -0.000000 -0.000083 0.128814
1.54402 6.24010 4.43242 -0.000000 -0.000172 -0.026364
1.54402 9.80586 9.47746 0.000000 -0.000098 0.040370
0.00000 5.34865 1.91187 0.000000 -0.000100 -0.120831
0.00000 5.34865 6.93007 0.000000 -0.000087 0.128817
0.00000 8.91442 4.43242 -0.000000 -0.000145 -0.026354
0.00000 7.13154 9.47746 -0.000000 -0.000102 0.040376
1.54402 8.02298 1.91187 0.000000 -0.000097 -0.120836
1.54402 8.02298 6.93007 -0.000000 -0.000087 0.128821
4.63208 0.89144 4.43242 -0.000000 -0.000012 -0.026370
4.63208 4.45721 9.47746 -0.000000 -0.000102 0.040380
3.08805 10.69730 1.91187 -0.000000 -0.000032 -0.120824
3.08805 10.69730 6.93007 -0.000000 -0.000057 0.128817
3.08805 3.56577 4.43242 -0.000000 -0.000174 -0.026370
3.08805 1.78289 9.47746 -0.000000 -0.000094 0.040379
4.63208 2.67433 1.91187 -0.000000 -0.000055 -0.120834
4.63208 2.67433 6.93007 -0.000000 -0.000083 0.128814
4.63208 6.24010 4.43242 -0.000000 -0.000172 -0.026364
4.63208 9.80586 9.47746 -0.000000 -0.000098 0.040370
3.08805 5.34865 1.91187 -0.000000 -0.000100 -0.120831
3.08805 5.34865 6.93007 0.000000 -0.000087 0.128817
3.08805 8.91442 4.43242 -0.000000 -0.000145 -0.026354
3.08805 7.13154 9.47746 -0.000000 -0.000102 0.040376
4.63208 8.02298 1.91187 -0.000000 -0.000097 -0.120836
4.63208 8.02298 6.93007 0.000000 -0.000087 0.128821
7.72012 0.89144 4.43242 0.000000 -0.000012 -0.026370
7.72012 4.45721 9.47746 0.000000 -0.000102 0.040380
6.17610 10.69730 1.91187 -0.000000 -0.000032 -0.120824
6.17610 10.69730 6.93007 0.000000 -0.000057 0.128817
6.17610 3.56577 4.43242 0.000000 -0.000174 -0.026370
6.17610 1.78289 9.47746 -0.000000 -0.000094 0.040379
7.72012 2.67433 1.91187 0.000000 -0.000055 -0.120834
7.72012 2.67433 6.93007 -0.000000 -0.000083 0.128814
7.72012 6.24010 4.43242 0.000000 -0.000172 -0.026364
7.72012 9.80586 9.47746 0.000000 -0.000098 0.040370
6.17610 5.34865 1.91187 -0.000000 -0.000100 -0.120831
6.17610 5.34865 6.93007 0.000000 -0.000087 0.128817
6.17610 8.91442 4.43242 -0.000000 -0.000145 -0.026354
6.17610 7.13154 9.47746 0.000000 -0.000102 0.040376
7.72012 8.02298 1.91187 0.000000 -0.000097 -0.120836
7.72012 8.02298 6.93007 0.000000 -0.000087 0.128821
10.80818 0.89144 4.43242 0.000000 -0.000012 -0.026370
10.80818 4.45721 9.47746 0.000000 -0.000102 0.040380
9.26415 10.69730 1.91187 -0.000000 -0.000032 -0.120824
9.26415 10.69730 6.93007 -0.000000 -0.000057 0.128817
9.26415 3.56577 4.43242 -0.000000 -0.000174 -0.026370
9.26415 1.78289 9.47746 0.000000 -0.000094 0.040379
10.80818 2.67433 1.91187 0.000000 -0.000055 -0.120834
10.80818 2.67433 6.93007 0.000000 -0.000083 0.128814
10.80818 6.24010 4.43242 -0.000000 -0.000172 -0.026364
10.80818 9.80586 9.47746 -0.000000 -0.000098 0.040370
9.26415 5.34865 1.91187 0.000000 -0.000100 -0.120831
9.26415 5.34865 6.93007 -0.000000 -0.000087 0.128817
9.26415 8.91442 4.43242 0.000000 -0.000145 -0.026354
9.26415 7.13154 9.47746 0.000000 -0.000102 0.040376
10.80818 8.02298 1.91187 -0.000000 -0.000097 -0.120836
10.80818 8.02298 6.93007 0.000000 -0.000087 0.128821
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000940 0.004277
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -964.09349717 eV
energy without entropy= -964.09349717 energy(sigma->0) = -964.09349717
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0857: real time 0.0864
--------------------------------------------------------------------------------------------------------
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
HAMIL1: cpu time 37.7908: real time 37.9886
LRDIAG: cpu time 1.3151: real time 1.3234
LRDIIS: cpu time 101.9007: real time 102.2783
--------------------------------------------
LOOP: cpu time 141.0068: real time 141.5907
free energy TOTEN = -2843.69020780 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
HAMIL1: cpu time 37.7693: real time 37.9914
LRDIAG: cpu time 1.3213: real time 1.3249
LRDIIS: cpu time 57.3209: real time 57.5754
--------------------------------------------
LOOP: cpu time 96.4114: real time 96.8914
free energy TOTEN = -1861.73732701 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
HAMIL1: cpu time 37.7905: real time 37.9512
LRDIAG: cpu time 1.2875: real time 1.2919
LRDIIS: cpu time 59.7758: real time 59.9861
--------------------------------------------
LOOP: cpu time 98.8537: real time 99.2292
free energy TOTEN = -1865.26900082 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
LRDIAG: cpu time 1.2888: real time 1.2927
LRDIIS: cpu time 62.8757: real time 63.1843
--------------------------------------------
LOOP: cpu time 64.1645: real time 64.4770
free energy TOTEN = -1865.44043358 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
LRDIAG: cpu time 1.3278: real time 1.3316
LRDIIS: cpu time 63.8442: real time 64.1775
--------------------------------------------
LOOP: cpu time 65.1720: real time 65.5092
free energy TOTEN = -1865.45253819 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
LRDIAG: cpu time 1.2866: real time 1.2904
LRDIIS: cpu time 68.8160: real time 69.1892
--------------------------------------------
LOOP: cpu time 70.1026: real time 70.4796
free energy TOTEN = -1865.45373166 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
LRDIAG: cpu time 1.2830: real time 1.2867
LRDIIS: cpu time 73.3614: real time 73.7146
--------------------------------------------
LOOP: cpu time 74.6444: real time 75.0013
free energy TOTEN = -1865.45409172 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
LRDIAG: cpu time 1.3122: real time 1.3160
LRDIIS: cpu time 77.7865: real time 78.1348
--------------------------------------------
LOOP: cpu time 79.0987: real time 79.4508
free energy TOTEN = -1865.45409886 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
LRDIAG: cpu time 1.2804: real time 1.2842
LRDIIS: cpu time 78.9455: real time 79.3444
--------------------------------------------
LOOP: cpu time 80.2259: real time 80.6287
free energy TOTEN = -1865.45412454 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
LRDIAG: cpu time 1.2808: real time 1.2846
LRDIIS: cpu time 80.0624: real time 80.4609
--------------------------------------------
LOOP: cpu time 81.3432: real time 81.7456
free energy TOTEN = -1865.45412750 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
HAMIL1: cpu time 37.8465: real time 37.9660
LRDIAG: cpu time 1.3228: real time 1.3369
LRDIIS: cpu time 101.0348: real time 101.4482
--------------------------------------------
LOOP: cpu time 140.2043: real time 140.7513
free energy TOTEN = -2680.17365708 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
HAMIL1: cpu time 37.6863: real time 37.8435
LRDIAG: cpu time 1.3190: real time 1.3228
LRDIIS: cpu time 56.9740: real time 57.1983
--------------------------------------------
LOOP: cpu time 95.9793: real time 96.3646
free energy TOTEN = -1862.59788769 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
HAMIL1: cpu time 37.6890: real time 37.8635
LRDIAG: cpu time 1.2849: real time 1.2886
LRDIIS: cpu time 59.4681: real time 59.7408
--------------------------------------------
LOOP: cpu time 98.4420: real time 98.8928
free energy TOTEN = -1865.96794504 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
LRDIAG: cpu time 1.2848: real time 1.2884
LRDIIS: cpu time 62.6094: real time 62.9127
--------------------------------------------
LOOP: cpu time 63.8942: real time 64.2045
free energy TOTEN = -1866.06622531 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
LRDIAG: cpu time 1.2886: real time 1.2970
LRDIIS: cpu time 64.1248: real time 64.4407
--------------------------------------------
LOOP: cpu time 65.4133: real time 65.7344
free energy TOTEN = -1866.06499316 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
LRDIAG: cpu time 1.3177: real time 1.3217
LRDIIS: cpu time 68.1528: real time 68.5559
--------------------------------------------
LOOP: cpu time 69.4705: real time 69.8776
free energy TOTEN = -1866.06375905 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
LRDIAG: cpu time 1.2816: real time 1.2856
LRDIIS: cpu time 74.1646: real time 74.5029
--------------------------------------------
LOOP: cpu time 75.4462: real time 75.7885
free energy TOTEN = -1866.06265894 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
LRDIAG: cpu time 1.2806: real time 1.2846
LRDIIS: cpu time 79.0112: real time 79.3401
--------------------------------------------
LOOP: cpu time 80.2918: real time 80.6248
free energy TOTEN = -1866.06208296 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
LRDIAG: cpu time 1.2844: real time 1.2884
LRDIIS: cpu time 80.4317: real time 80.7794
--------------------------------------------
LOOP: cpu time 81.7161: real time 82.0678
free energy TOTEN = -1866.06239611 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
LRDIAG: cpu time 1.2756: real time 1.2816
LRDIIS: cpu time 81.8319: real time 82.1441
--------------------------------------------
LOOP: cpu time 83.1076: real time 83.4257
free energy TOTEN = -1866.06242902 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
HAMIL1: cpu time 37.7135: real time 37.8933
LRDIAG: cpu time 1.3473: real time 1.3515
LRDIIS: cpu time 102.5311: real time 103.0053
--------------------------------------------
LOOP: cpu time 141.5920: real time 142.2502
free energy TOTEN = -2776.17473538 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
HAMIL1: cpu time 37.9733: real time 38.1049
LRDIAG: cpu time 1.3229: real time 1.3270
LRDIIS: cpu time 57.6784: real time 57.9331
--------------------------------------------
LOOP: cpu time 96.9747: real time 97.3650
free energy TOTEN = -1863.39368030 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
HAMIL1: cpu time 37.8392: real time 38.0651
LRDIAG: cpu time 1.2898: real time 1.2937
LRDIIS: cpu time 59.1699: real time 59.4562
--------------------------------------------
LOOP: cpu time 98.2989: real time 98.8150
free energy TOTEN = -1865.95740499 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
LRDIAG: cpu time 1.2848: real time 1.2892
LRDIIS: cpu time 62.6791: real time 62.9889
--------------------------------------------
LOOP: cpu time 63.9640: real time 64.2782
free energy TOTEN = -1866.00220482 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
LRDIAG: cpu time 1.2876: real time 1.2918
LRDIIS: cpu time 64.1242: real time 64.3597
--------------------------------------------
LOOP: cpu time 65.4117: real time 65.6515
free energy TOTEN = -1865.99057392 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
LRDIAG: cpu time 1.3074: real time 1.3123
LRDIIS: cpu time 66.9110: real time 67.2485
--------------------------------------------
LOOP: cpu time 68.2184: real time 68.5608
free energy TOTEN = -1865.98778781 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
LRDIAG: cpu time 1.2746: real time 1.2787
LRDIIS: cpu time 71.5033: real time 71.8384
--------------------------------------------
LOOP: cpu time 72.7779: real time 73.1171
free energy TOTEN = -1865.98740513 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
LRDIAG: cpu time 1.2851: real time 1.2890
LRDIIS: cpu time 75.5191: real time 75.8890
--------------------------------------------
LOOP: cpu time 76.8042: real time 77.1781
free energy TOTEN = -1865.98732026 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
LRDIAG: cpu time 1.3216: real time 1.3262
LRDIIS: cpu time 78.5955: real time 78.9079
--------------------------------------------
LOOP: cpu time 79.9171: real time 80.2342
free energy TOTEN = -1865.98728828 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
LRDIAG: cpu time 1.2734: real time 1.2777
LRDIIS: cpu time 79.5326: real time 79.8677
--------------------------------------------
LOOP: cpu time 80.8060: real time 81.1454
free energy TOTEN = -1865.98742675 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
POT+DIJ: cpu time 0.1684: real time 0.1712
HAMIL1: cpu time 20.5933: real time 20.6886
LRDIAG: cpu time 1.3252: real time 1.3613
LRDIIS: cpu time 72.7092: real time 72.9783
LRDIAG: cpu time 1.3175: real time 1.3221
--------------------------------------------
LOOP: cpu time 96.1140: real time 96.5221
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.48094915
---------------------------------------------------
free energy TOTEN = -22.48094915 eV
energy without entropy = -22.48094915
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 0.1695: real time 0.1701
HAMIL1: cpu time 20.5346: real time 20.6709
LRDIAG: cpu time 1.2928: real time 1.2997
LRDIIS: cpu time 58.4812: real time 58.9026
LRDIAG: cpu time 1.3137: real time 1.3220
--------------------------------------------
LOOP: cpu time 81.7921: real time 82.3656
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.07194783
---------------------------------------------------
free energy TOTEN = -23.07194783 eV
energy without entropy = -23.07194783
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 0.1686: real time 0.1699
HAMIL1: cpu time 20.5399: real time 20.7065
LRDIAG: cpu time 1.3551: real time 1.3623
LRDIIS: cpu time 58.8648: real time 59.1870
LRDIAG: cpu time 1.2856: real time 1.3185
--------------------------------------------
LOOP: cpu time 82.2143: real time 82.7446
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.08003017
---------------------------------------------------
free energy TOTEN = -23.08003017 eV
energy without entropy = -23.08003017
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 0.1684: real time 0.1695
HAMIL1: cpu time 20.5916: real time 20.6767
LRDIAG: cpu time 1.2995: real time 1.3045
LRDIIS: cpu time 60.7166: real time 60.9497
LRDIAG: cpu time 1.2876: real time 1.2914
--------------------------------------------
LOOP: cpu time 84.0641: real time 84.3922
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.08034400
---------------------------------------------------
free energy TOTEN = -23.08034400 eV
energy without entropy = -23.08034400
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 0.1685: real time 0.1692
HAMIL1: cpu time 20.5369: real time 20.6606
LRDIAG: cpu time 1.2930: real time 1.2969
LRDIIS: cpu time 60.9594: real time 61.2608
LRDIAG: cpu time 1.2890: real time 1.2930
--------------------------------------------
LOOP: cpu time 84.2472: real time 84.6808
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.08036107
---------------------------------------------------
free energy TOTEN = -23.08036107 eV
energy without entropy = -23.08036107
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 0.2082: real time 0.2092
HAMIL1: cpu time 20.5570: real time 20.6862
LRDIAG: cpu time 1.2966: real time 1.3016
LRDIIS: cpu time 62.9435: real time 63.2340
LRDIAG: cpu time 1.2912: real time 1.2951
--------------------------------------------
LOOP: cpu time 86.2968: real time 86.7264
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.08036235
---------------------------------------------------
free energy TOTEN = -23.08036235 eV
energy without entropy = -23.08036235
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 0.1694: real time 0.1700
HAMIL1: cpu time 20.6147: real time 20.6868
LRDIAG: cpu time 1.3216: real time 1.3256
LRDIIS: cpu time 65.4191: real time 65.7668
LRDIAG: cpu time 1.3240: real time 1.3282
--------------------------------------------
LOOP: cpu time 88.8491: real time 89.2778
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.08036246
---------------------------------------------------
free energy TOTEN = -23.08036246 eV
energy without entropy = -23.08036246
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 0.1691: real time 0.1698
HAMIL1: cpu time 20.5379: real time 20.6288
LRDIAG: cpu time 1.2951: real time 1.3008
LRDIIS: cpu time 67.5863: real time 67.9032
LRDIAG: cpu time 1.2820: real time 1.2858
--------------------------------------------
LOOP: cpu time 90.8708: real time 91.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.08036246
---------------------------------------------------
free energy TOTEN = -23.08036246 eV
energy without entropy = -23.08036246
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 0.1697: real time 0.1704
HAMIL1: cpu time 20.6046: real time 20.7259
LRDIAG: cpu time 1.3268: real time 1.3308
LRDIIS: cpu time 69.2313: real time 69.5151
LRDIAG: cpu time 1.3115: real time 1.3154
--------------------------------------------
LOOP: cpu time 92.6442: real time 93.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.08036240
---------------------------------------------------
free energy TOTEN = -23.08036240 eV
energy without entropy = -23.08036240
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 46.161 -0.000 -0.000
dielectric tensor component 1 : 7.253 -0.000 -0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 0.1784: real time 0.1790
HAMIL1: cpu time 20.5960: real time 20.7007
LRDIAG: cpu time 1.2928: real time 1.2978
LRDIIS: cpu time 72.6227: real time 72.9644
LRDIAG: cpu time 1.3213: real time 1.3251
--------------------------------------------
LOOP: cpu time 96.0115: real time 96.4673
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.47381687
---------------------------------------------------
free energy TOTEN = -22.47381687 eV
energy without entropy = -22.47381687
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 0.1694: real time 0.1700
HAMIL1: cpu time 20.6111: real time 20.6875
LRDIAG: cpu time 1.3249: real time 1.3288
LRDIIS: cpu time 59.1984: real time 59.4849
LRDIAG: cpu time 1.3469: real time 1.3509
--------------------------------------------
LOOP: cpu time 82.6511: real time 83.0225
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.05828010
---------------------------------------------------
free energy TOTEN = -23.05828010 eV
energy without entropy = -23.05828010
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 0.1695: real time 0.1702
HAMIL1: cpu time 20.5296: real time 20.6586
LRDIAG: cpu time 1.2935: real time 1.2984
LRDIIS: cpu time 59.2467: real time 59.5211
LRDIAG: cpu time 1.2878: real time 1.2915
--------------------------------------------
LOOP: cpu time 82.5275: real time 82.9402
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.06623802
---------------------------------------------------
free energy TOTEN = -23.06623802 eV
energy without entropy = -23.06623802
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 0.1691: real time 0.1699
HAMIL1: cpu time 20.5596: real time 20.7139
LRDIAG: cpu time 1.2950: real time 1.2988
LRDIIS: cpu time 60.3979: real time 60.6542
LRDIAG: cpu time 1.3212: real time 1.3268
--------------------------------------------
LOOP: cpu time 83.7432: real time 84.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.06654322
---------------------------------------------------
free energy TOTEN = -23.06654322 eV
energy without entropy = -23.06654322
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 0.1693: real time 0.1699
HAMIL1: cpu time 20.5341: real time 20.6410
LRDIAG: cpu time 1.2944: real time 1.2983
LRDIIS: cpu time 60.4471: real time 60.7187
LRDIAG: cpu time 1.2875: real time 1.3209
--------------------------------------------
LOOP: cpu time 83.7327: real time 84.1492
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.06655992
---------------------------------------------------
free energy TOTEN = -23.06655992 eV
energy without entropy = -23.06655992
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 0.1688: real time 0.1697
HAMIL1: cpu time 20.5133: real time 20.5816
LRDIAG: cpu time 1.2964: real time 1.3021
LRDIIS: cpu time 62.5841: real time 62.9324
LRDIAG: cpu time 1.2909: real time 1.2948
--------------------------------------------
LOOP: cpu time 85.8538: real time 86.2809
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.06656118
---------------------------------------------------
free energy TOTEN = -23.06656118 eV
energy without entropy = -23.06656118
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 0.1698: real time 0.1704
HAMIL1: cpu time 20.6588: real time 20.7293
LRDIAG: cpu time 1.2946: real time 1.2984
LRDIIS: cpu time 65.3968: real time 65.6802
LRDIAG: cpu time 1.2844: real time 1.2883
--------------------------------------------
LOOP: cpu time 88.8048: real time 89.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.06656130
---------------------------------------------------
free energy TOTEN = -23.06656130 eV
energy without entropy = -23.06656130
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 0.1698: real time 0.1705
HAMIL1: cpu time 20.6025: real time 20.7072
LRDIAG: cpu time 1.2957: real time 1.2997
LRDIIS: cpu time 67.2175: real time 67.5322
LRDIAG: cpu time 1.2847: real time 1.2887
--------------------------------------------
LOOP: cpu time 90.5706: real time 90.9987
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.06656130
---------------------------------------------------
free energy TOTEN = -23.06656130 eV
energy without entropy = -23.06656130
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 0.1690: real time 0.1695
HAMIL1: cpu time 20.5397: real time 20.6318
LRDIAG: cpu time 1.3125: real time 1.3253
LRDIIS: cpu time 67.9232: real time 68.3335
LRDIAG: cpu time 1.2835: real time 1.2875
--------------------------------------------
LOOP: cpu time 91.2282: real time 91.7479
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.06656123
---------------------------------------------------
free energy TOTEN = -23.06656123 eV
energy without entropy = -23.06656123
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.000 46.133 0.000
dielectric tensor component 2 : -0.000 7.249 0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 0.1776: real time 0.1782
HAMIL1: cpu time 20.5389: real time 20.6560
LRDIAG: cpu time 1.3273: real time 1.3346
LRDIIS: cpu time 72.9795: real time 73.4387
LRDIAG: cpu time 1.3276: real time 1.3315
--------------------------------------------
LOOP: cpu time 96.3512: real time 96.9393
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.42999849
---------------------------------------------------
free energy TOTEN = -23.42999849 eV
energy without entropy = -23.42999849
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 0.1702: real time 0.1709
HAMIL1: cpu time 20.6338: real time 20.7383
LRDIAG: cpu time 1.3326: real time 1.3366
LRDIIS: cpu time 58.5107: real time 58.7287
LRDIAG: cpu time 1.3209: real time 1.3247
--------------------------------------------
LOOP: cpu time 81.9685: real time 82.2995
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -24.14982802
---------------------------------------------------
free energy TOTEN = -24.14982802 eV
energy without entropy = -24.14982802
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 0.1689: real time 0.1697
HAMIL1: cpu time 20.5896: real time 20.6711
LRDIAG: cpu time 1.3365: real time 1.3407
LRDIIS: cpu time 59.7257: real time 60.0001
LRDIAG: cpu time 1.3208: real time 1.3273
--------------------------------------------
LOOP: cpu time 83.1418: real time 83.5092
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -24.15927527
---------------------------------------------------
free energy TOTEN = -24.15927527 eV
energy without entropy = -24.15927527
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 0.1693: real time 0.1697
HAMIL1: cpu time 20.5827: real time 20.6540
LRDIAG: cpu time 1.2967: real time 1.3004
LRDIIS: cpu time 60.9431: real time 61.1921
LRDIAG: cpu time 1.2888: real time 1.2927
--------------------------------------------
LOOP: cpu time 84.2809: real time 84.6095
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -24.15960820
---------------------------------------------------
free energy TOTEN = -24.15960820 eV
energy without entropy = -24.15960820
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 0.1691: real time 0.1699
HAMIL1: cpu time 20.5185: real time 20.6451
LRDIAG: cpu time 1.2950: real time 1.2987
LRDIIS: cpu time 61.3075: real time 61.5336
LRDIAG: cpu time 1.3174: real time 1.3223
--------------------------------------------
LOOP: cpu time 84.6079: real time 84.9699
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -24.15962564
---------------------------------------------------
free energy TOTEN = -24.15962564 eV
energy without entropy = -24.15962564
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 0.1688: real time 0.1694
HAMIL1: cpu time 20.5168: real time 20.5812
LRDIAG: cpu time 1.2932: real time 1.2971
LRDIIS: cpu time 63.0452: real time 63.3295
LRDIAG: cpu time 1.2842: real time 1.2897
--------------------------------------------
LOOP: cpu time 86.3085: real time 86.6672
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -24.15962679
---------------------------------------------------
free energy TOTEN = -24.15962679 eV
energy without entropy = -24.15962679
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 0.1691: real time 0.1697
HAMIL1: cpu time 20.5124: real time 20.6035
LRDIAG: cpu time 1.2918: real time 1.2955
LRDIIS: cpu time 65.0424: real time 65.3037
LRDIAG: cpu time 1.3258: real time 1.3294
--------------------------------------------
LOOP: cpu time 88.3418: real time 88.7022
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -24.15962689
---------------------------------------------------
free energy TOTEN = -24.15962689 eV
energy without entropy = -24.15962689
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 0.1691: real time 0.1697
HAMIL1: cpu time 20.5227: real time 20.5859
LRDIAG: cpu time 1.2924: real time 1.2959
LRDIIS: cpu time 67.0839: real time 67.4229
LRDIAG: cpu time 1.2785: real time 1.2841
--------------------------------------------
LOOP: cpu time 90.3470: real time 90.7589
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -24.15962688
---------------------------------------------------
free energy TOTEN = -24.15962688 eV
energy without entropy = -24.15962688
----------------------------------------- Iteration 3( 9) ---------------------------------------
POT+DIJ: cpu time 0.1693: real time 0.1701
HAMIL1: cpu time 20.4670: real time 20.5609
LRDIAG: cpu time 1.3220: real time 1.3257
LRDIIS: cpu time 67.8909: real time 68.1657
LRDIAG: cpu time 1.2856: real time 1.2892
--------------------------------------------
LOOP: cpu time 91.1353: real time 91.5118
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -24.15962683
---------------------------------------------------
free energy TOTEN = -24.15962683 eV
energy without entropy = -24.15962683
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 48.319
dielectric tensor component 3 : -0.000 -0.000 7.545
--------------------------------------------------------------------------------------------------------
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
7.252842 -0.000005 -0.000013
-0.000006 7.249096 -0.000008
-0.000010 0.000003 7.545222
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
POT+DIJ: cpu time 0.1780: real time 0.1784
HAMIL1: cpu time 20.5907: real time 20.6630
LRDIAG: cpu time 1.3205: real time 1.4013
LRDIIS: cpu time 72.4774: real time 72.7433
LRDIAG: cpu time 1.3206: real time 1.3242
--------------------------------------------
LOOP: cpu time 95.8876: real time 96.3108
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.48094915
---------------------------------------------------
free energy TOTEN = -22.48094915 eV
energy without entropy = -22.48094915
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 0.1693: real time 0.1699
HAMIL1: cpu time 20.5435: real time 20.6669
LRDIAG: cpu time 1.2948: real time 1.3000
LRDIIS: cpu time 58.8365: real time 59.1111
LRDIAG: cpu time 1.3180: real time 1.3235
MIXING: cpu time 0.0027: real time 0.0027
--------------------------------------------
LOOP: cpu time 84.4496: real time 84.8671
Broyden mixing:
rms(total) = 0.69599E+00 rms(broyden)= 0.69588E+00
rms(prec ) = 0.82040E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.07194783
---------------------------------------------------
free energy TOTEN = -23.07194783 eV
energy without entropy = -23.07194783
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 0.1677: real time 0.1681
HAMIL1: cpu time 20.6858: real time 20.7663
LRDIAG: cpu time 1.3018: real time 1.3053
LRDIIS: cpu time 58.9806: real time 59.2382
LRDIAG: cpu time 1.2834: real time 1.2869
MIXING: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 84.7121: real time 85.0644
Broyden mixing:
rms(total) = 0.41107E+00 rms(broyden)= 0.41107E+00
rms(prec ) = 0.47824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3588
2.3588
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43838866
-V(xc)+E(xc) XCENC = 0.25242155
PAW double counting = 1.95164742 -1.94948550
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.23752514
---------------------------------------------------
free energy TOTEN = -22.42133033 eV
energy without entropy = -22.42133033
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 0.1677: real time 0.1681
HAMIL1: cpu time 20.6595: real time 20.7418
LRDIAG: cpu time 1.3004: real time 1.3039
LRDIIS: cpu time 60.2121: real time 60.5196
LRDIAG: cpu time 1.2805: real time 1.2841
MIXING: cpu time 0.0027: real time 0.0027
--------------------------------------------
LOOP: cpu time 85.8868: real time 86.3162
Broyden mixing:
rms(total) = 0.64095E-01 rms(broyden)= 0.64093E-01
rms(prec ) = 0.72815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2132
2.0504 2.3760
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.32915641
-V(xc)+E(xc) XCENC = 1.41708719
PAW double counting = 10.45174244 -10.43838799
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.43133335
---------------------------------------------------
free energy TOTEN = -22.33004813 eV
energy without entropy = -22.33004813
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 0.1676: real time 0.1683
HAMIL1: cpu time 20.6784: real time 20.7409
LRDIAG: cpu time 1.2959: real time 1.2996
LRDIIS: cpu time 60.1913: real time 60.4945
LRDIAG: cpu time 1.2808: real time 1.2843
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 85.9053: real time 86.2855
Broyden mixing:
rms(total) = 0.78493E-02 rms(broyden)= 0.78483E-02
rms(prec ) = 0.85602E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0302
1.5351 2.4656 2.0897
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40546615
-V(xc)+E(xc) XCENC = 1.54805453
PAW double counting = 10.36415199 -10.34863553
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52355927
---------------------------------------------------
free energy TOTEN = -22.36545444 eV
energy without entropy = -22.36545444
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 0.1674: real time 0.1678
HAMIL1: cpu time 20.6303: real time 20.7108
LRDIAG: cpu time 1.3351: real time 1.3398
LRDIIS: cpu time 61.9044: real time 62.1457
LRDIAG: cpu time 1.2808: real time 1.2843
MIXING: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 87.6059: real time 87.9433
Broyden mixing:
rms(total) = 0.37190E-02 rms(broyden)= 0.37187E-02
rms(prec ) = 0.39921E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1155
1.0586 3.0348 1.8649 2.5037
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41843964
-V(xc)+E(xc) XCENC = 1.56192302
PAW double counting = 10.14768542 -10.13223389
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52951492
---------------------------------------------------
free energy TOTEN = -22.37058001 eV
energy without entropy = -22.37058001
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 0.1679: real time 0.1685
HAMIL1: cpu time 20.5991: real time 20.6848
LRDIAG: cpu time 1.2943: real time 1.2979
LRDIIS: cpu time 60.4955: real time 60.7158
LRDIAG: cpu time 1.2790: real time 1.2825
MIXING: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 86.1264: real time 86.4477
Broyden mixing:
rms(total) = 0.68551E-03 rms(broyden)= 0.68538E-03
rms(prec ) = 0.79805E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8681
2.8449 2.4378 1.9567 1.1821 0.9193
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42214319
-V(xc)+E(xc) XCENC = 1.56841385
PAW double counting = 9.94391717 -9.92857479
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53562835
---------------------------------------------------
free energy TOTEN = -22.37401531 eV
energy without entropy = -22.37401531
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 0.1666: real time 0.1683
HAMIL1: cpu time 20.5890: real time 20.6558
LRDIAG: cpu time 1.2933: real time 1.2970
LRDIIS: cpu time 62.2401: real time 62.4783
LRDIAG: cpu time 1.2862: real time 1.2898
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 87.8634: real time 88.1849
Broyden mixing:
rms(total) = 0.20332E-03 rms(broyden)= 0.20328E-03
rms(prec ) = 0.23682E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9035
2.9080 2.4587 2.1228 1.9752 0.9783 0.9783
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42464656
-V(xc)+E(xc) XCENC = 1.56916286
PAW double counting = 9.96947683 -9.95412168
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53375544
---------------------------------------------------
free energy TOTEN = -22.37388399 eV
energy without entropy = -22.37388399
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 0.1689: real time 0.1696
HAMIL1: cpu time 20.5774: real time 20.7050
LRDIAG: cpu time 1.2935: real time 1.2971
LRDIIS: cpu time 62.8318: real time 63.1897
LRDIAG: cpu time 1.2848: real time 1.2882
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 88.4469: real time 88.9465
Broyden mixing:
rms(total) = 0.38306E-04 rms(broyden)= 0.38293E-04
rms(prec ) = 0.43725E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8307
2.8894 2.4981 2.3194 1.8986 1.2558 1.0235 0.9298
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42417825
-V(xc)+E(xc) XCENC = 1.56910350
PAW double counting = 9.97097443 -9.95560968
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53423900
---------------------------------------------------
free energy TOTEN = -22.37394899 eV
energy without entropy = -22.37394899
----------------------------------------- Iteration 1( 10) ---------------------------------------
POT+DIJ: cpu time 0.1676: real time 0.1682
HAMIL1: cpu time 20.7541: real time 20.8261
LRDIAG: cpu time 1.3308: real time 1.3347
LRDIIS: cpu time 67.9360: real time 68.2906
LRDIAG: cpu time 1.2800: real time 1.2845
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 93.7326: real time 94.2086
Broyden mixing:
rms(total) = 0.18854E-04 rms(broyden)= 0.18852E-04
rms(prec ) = 0.20501E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8903
2.9482 2.7059 2.4706 2.1943 1.8788 1.0106 0.9571 0.9571
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42419722
-V(xc)+E(xc) XCENC = 1.56908823
PAW double counting = 9.97106504 -9.95570105
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53420576
---------------------------------------------------
free energy TOTEN = -22.37395077 eV
energy without entropy = -22.37395077
----------------------------------------- Iteration 1( 11) ---------------------------------------
POT+DIJ: cpu time 0.1670: real time 0.1677
HAMIL1: cpu time 20.6774: real time 20.7828
LRDIAG: cpu time 1.2937: real time 1.2976
LRDIIS: cpu time 71.2780: real time 71.6272
LRDIAG: cpu time 1.2835: real time 1.2871
MIXING: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 96.9956: real time 97.4663
Broyden mixing:
rms(total) = 0.63831E-05 rms(broyden)= 0.63825E-05
rms(prec ) = 0.76512E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7977
2.9184 2.7342 2.4403 2.1723 1.9195 1.0777 1.0777 0.9480 0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42418096
-V(xc)+E(xc) XCENC = 1.56909423
PAW double counting = 9.97209485 -9.95672966
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53423205
---------------------------------------------------
free energy TOTEN = -22.37395359 eV
energy without entropy = -22.37395359
----------------------------------------- Iteration 1( 12) ---------------------------------------
POT+DIJ: cpu time 0.1680: real time 0.1686
HAMIL1: cpu time 20.7595: real time 20.8552
LRDIAG: cpu time 1.2987: real time 1.3246
LRDIIS: cpu time 75.1965: real time 75.5122
LRDIAG: cpu time 1.2788: real time 1.2833
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 100.9913: real time 101.4403
Broyden mixing:
rms(total) = 0.10360E-05 rms(broyden)= 0.10355E-05
rms(prec ) = 0.11162E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7501
2.9441 2.7161 2.4409 2.1795 1.8820 1.4682 1.0809 0.9495 0.9495 0.8899
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42418799
-V(xc)+E(xc) XCENC = 1.56909320
PAW double counting = 9.97200764 -9.95664271
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53422335
---------------------------------------------------
free energy TOTEN = -22.37395321 eV
energy without entropy = -22.37395321
----------------------------------------- Iteration 1( 13) ---------------------------------------
POT+DIJ: cpu time 0.1672: real time 0.1679
HAMIL1: cpu time 20.6765: real time 20.7438
LRDIAG: cpu time 1.3050: real time 1.3087
LRDIIS: cpu time 77.1784: real time 77.4672
LRDIAG: cpu time 1.2931: real time 1.3120
MIXING: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 102.9098: real time 103.2962
Broyden mixing:
rms(total) = 0.99988E-06 rms(broyden)= 0.99984E-06
rms(prec ) = 0.11853E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7477
2.9735 2.7449 2.4618 2.3288 1.9736 1.9736 1.0715 0.9972 0.9972 0.9400
0.7620
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42418854
-V(xc)+E(xc) XCENC = 1.56909400
PAW double counting = 9.97201267 -9.95664773
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53422377
---------------------------------------------------
free energy TOTEN = -22.37395338 eV
energy without entropy = -22.37395338
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 44.350 -0.000 -0.000
dielectric tensor component 1 : 7.008 -0.000 -0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0626: real time 0.0628
FORNL : cpu time 23.5105: real time 23.6175
STRESS: cpu time 81.8291: real time 82.1324
FORCOR: cpu time 0.1230: real time 0.1233
OFIELD: cpu time 0.0009: real time 0.0009
FORLOC: cpu time 0.0622: real time 0.0624
FORNL : cpu time 23.5084: real time 23.6589
STRESS: cpu time 81.9601: real time 82.4998
FORCOR: cpu time 0.1238: real time 0.1245
OFIELD: cpu time 0.0009: real time 0.0009
FORNLD: cpu time 73.7071: real time 74.1425
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.00105 -0.38288 48.57829 ( -0.00002 -0.00920 1.91302)
-0.38284 0.00065 -0.00016 ( -0.00920 -0.00002 -0.00000)
48.57857 -0.00006 0.00058 ( 1.91302 -0.00000 -0.00002)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00001 -0.00459 0.58263
-0.00459 0.00001 -0.00000
0.58263 -0.00000 0.00001
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89144 2.54650 2.67134 0.00001 0.00000 ( 0.21299 4.00000)
1.54402 4.45720 7.56139 2.66843 0.00000 0.00001 ( 0.21270 4.00000)
0.00000 10.69730 0.00817 2.66858 0.00001 0.00001 ( 0.21266 4.00000)
0.00000 0.00000 5.04366 2.68657 -0.00000 0.00000 ( 0.21288 4.00000)
0.00000 3.56576 2.54650 2.67134 0.00001 0.00001 ( 0.21299 4.00000)
0.00000 1.78288 7.56139 2.66844 -0.00001 -0.00000 ( 0.21270 4.00000)
1.54402 2.67433 0.00817 2.66859 0.00000 -0.00001 ( 0.21266 4.00000)
1.54402 2.67433 5.04366 2.68656 -0.00000 0.00001 ( 0.21288 4.00000)
1.54402 6.24009 2.54650 2.67134 -0.00000 0.00001 ( 0.21299 4.00000)
1.54402 9.80585 7.56139 2.66843 -0.00000 -0.00001 ( 0.21270 4.00000)
0.00000 5.34865 0.00817 2.66859 0.00001 0.00001 ( 0.21266 4.00000)
0.00000 5.34865 5.04366 2.68657 -0.00000 0.00001 ( 0.21288 4.00000)
0.00000 8.91441 2.54650 2.67134 -0.00001 0.00001 ( 0.21299 4.00000)
0.00000 7.13153 7.56139 2.66843 -0.00001 0.00001 ( 0.21270 4.00000)
1.54402 8.02298 0.00817 2.66858 0.00000 0.00001 ( 0.21266 4.00000)
1.54402 8.02298 5.04366 2.68658 -0.00001 0.00001 ( 0.21288 4.00000)
4.63208 0.89144 2.54650 2.67134 0.00001 0.00001 ( 0.21299 4.00000)
4.63208 4.45720 7.56139 2.66843 -0.00001 0.00002 ( 0.21270 4.00000)
3.08805 10.69730 0.00817 2.66859 0.00001 -0.00000 ( 0.21266 4.00000)
3.08805 0.00000 5.04366 2.68658 -0.00001 0.00001 ( 0.21288 4.00000)
3.08805 3.56576 2.54650 2.67134 0.00001 -0.00000 ( 0.21299 4.00000)
3.08805 1.78288 7.56139 2.66843 -0.00001 0.00001 ( 0.21270 4.00000)
4.63208 2.67433 0.00817 2.66859 0.00001 0.00000 ( 0.21266 4.00000)
4.63208 2.67433 5.04366 2.68658 -0.00001 -0.00000 ( 0.21288 4.00000)
4.63208 6.24009 2.54650 2.67134 -0.00000 0.00000 ( 0.21299 4.00000)
4.63208 9.80585 7.56139 2.66844 0.00000 0.00000 ( 0.21270 4.00000)
3.08805 5.34865 0.00817 2.66859 -0.00001 0.00001 ( 0.21266 4.00000)
3.08805 5.34865 5.04366 2.68657 0.00001 0.00001 ( 0.21288 4.00000)
3.08805 8.91441 2.54650 2.67135 0.00000 0.00001 ( 0.21299 4.00000)
3.08805 7.13153 7.56139 2.66843 -0.00000 0.00000 ( 0.21270 4.00000)
4.63208 8.02298 0.00817 2.66859 0.00000 0.00001 ( 0.21266 4.00000)
4.63208 8.02298 5.04366 2.68657 0.00001 0.00000 ( 0.21288 4.00000)
7.72012 0.89144 2.54650 2.67134 0.00000 0.00000 ( 0.21299 4.00000)
7.72012 4.45720 7.56139 2.66844 -0.00001 0.00000 ( 0.21270 4.00000)
6.17610 10.69730 0.00817 2.66859 -0.00001 0.00001 ( 0.21266 4.00000)
6.17610 0.00000 5.04366 2.68658 0.00001 0.00000 ( 0.21288 4.00000)
6.17610 3.56576 2.54650 2.67134 -0.00001 0.00001 ( 0.21299 4.00000)
6.17610 1.78288 7.56139 2.66843 -0.00000 0.00001 ( 0.21270 4.00000)
7.72012 2.67433 0.00817 2.66857 -0.00000 0.00001 ( 0.21266 4.00000)
7.72012 2.67433 5.04366 2.68658 0.00001 -0.00001 ( 0.21288 4.00000)
7.72012 6.24009 2.54650 2.67135 0.00001 0.00001 ( 0.21299 4.00000)
7.72012 9.80585 7.56139 2.66842 -0.00001 0.00001 ( 0.21270 4.00000)
6.17610 5.34865 0.00817 2.66858 0.00001 -0.00000 ( 0.21266 4.00000)
6.17610 5.34865 5.04366 2.68657 -0.00001 0.00000 ( 0.21288 4.00000)
6.17610 8.91441 2.54650 2.67135 0.00001 0.00000 ( 0.21299 4.00000)
6.17610 7.13153 7.56139 2.66843 -0.00000 -0.00000 ( 0.21270 4.00000)
7.72012 8.02298 0.00817 2.66859 0.00000 0.00000 ( 0.21266 4.00000)
7.72012 8.02298 5.04366 2.68658 -0.00001 0.00000 ( 0.21288 4.00000)
10.80818 0.89144 2.54650 2.67134 0.00001 0.00001 ( 0.21299 4.00000)
10.80818 4.45720 7.56139 2.66843 0.00001 -0.00000 ( 0.21270 4.00000)
9.26415 10.69730 0.00817 2.66859 0.00000 0.00001 ( 0.21266 4.00000)
9.26415 0.00000 5.04366 2.68657 0.00000 0.00001 ( 0.21288 4.00000)
9.26415 3.56576 2.54650 2.67134 0.00000 0.00001 ( 0.21299 4.00000)
9.26415 1.78288 7.56139 2.66843 -0.00000 -0.00000 ( 0.21270 4.00000)
10.80818 2.67433 0.00817 2.66859 0.00001 0.00001 ( 0.21266 4.00000)
10.80818 2.67433 5.04366 2.68657 0.00000 0.00001 ( 0.21288 4.00000)
10.80818 6.24009 2.54650 2.67134 -0.00000 0.00002 ( 0.21299 4.00000)
10.80818 9.80585 7.56139 2.66844 -0.00000 0.00001 ( 0.21270 4.00000)
9.26415 5.34865 0.00817 2.66859 -0.00000 0.00001 ( 0.21266 4.00000)
9.26415 5.34865 5.04366 2.68658 -0.00001 -0.00000 ( 0.21288 4.00000)
9.26415 8.91441 2.54650 2.67134 0.00002 -0.00001 ( 0.21299 4.00000)
9.26415 7.13153 7.56139 2.66843 -0.00001 0.00001 ( 0.21270 4.00000)
10.80818 8.02298 0.00817 2.66859 -0.00000 0.00000 ( 0.21266 4.00000)
10.80818 8.02298 5.04366 2.68657 -0.00001 0.00000 ( 0.21288 4.00000)
1.54402 0.89144 4.43242 -2.70689 0.00002 -0.00002 ( -0.09070 4.00000)
1.54402 4.45721 9.47746 -2.68252 -0.00002 0.00001 ( -0.08877 4.00000)
0.00000 10.69730 1.91187 -2.65301 0.00001 0.00003 ( -0.08927 4.00000)
0.00000 10.69730 6.93007 -2.64698 0.00002 0.00002 ( -0.08988 4.00000)
0.00000 3.56577 4.43242 -2.70690 0.00002 0.00001 ( -0.09070 4.00000)
0.00000 1.78289 9.47746 -2.68250 -0.00000 0.00000 ( -0.08877 4.00000)
1.54402 2.67433 1.91187 -2.65302 0.00001 0.00001 ( -0.08927 4.00000)
1.54402 2.67433 6.93007 -2.64700 0.00001 0.00000 ( -0.08988 4.00000)
1.54402 6.24010 4.43242 -2.70689 0.00000 0.00000 ( -0.09070 4.00000)
1.54402 9.80586 9.47746 -2.68250 0.00001 0.00000 ( -0.08877 4.00000)
0.00000 5.34865 1.91187 -2.65303 -0.00002 0.00001 ( -0.08927 4.00000)
0.00000 5.34865 6.93007 -2.64698 -0.00001 0.00000 ( -0.08988 4.00000)
0.00000 8.91442 4.43242 -2.70691 0.00000 0.00001 ( -0.09070 4.00000)
0.00000 7.13154 9.47746 -2.68250 -0.00002 -0.00001 ( -0.08877 4.00000)
1.54402 8.02298 1.91187 -2.65303 -0.00003 0.00000 ( -0.08927 4.00000)
1.54402 8.02298 6.93007 -2.64698 0.00002 0.00000 ( -0.08988 4.00000)
4.63208 0.89144 4.43242 -2.70689 -0.00000 0.00001 ( -0.09070 4.00000)
4.63208 4.45721 9.47746 -2.68251 -0.00001 0.00001 ( -0.08877 4.00000)
3.08805 10.69730 1.91187 -2.65303 -0.00000 0.00000 ( -0.08927 4.00000)
3.08805 10.69730 6.93007 -2.64698 0.00002 -0.00002 ( -0.08988 4.00000)
3.08805 3.56577 4.43242 -2.70689 -0.00001 -0.00001 ( -0.09070 4.00000)
3.08805 1.78289 9.47746 -2.68253 0.00000 -0.00001 ( -0.08877 4.00000)
4.63208 2.67433 1.91187 -2.65302 -0.00001 0.00001 ( -0.08927 4.00000)
4.63208 2.67433 6.93007 -2.64696 -0.00000 0.00003 ( -0.08988 4.00000)
4.63208 6.24010 4.43242 -2.70690 -0.00000 0.00002 ( -0.09070 4.00000)
4.63208 9.80586 9.47746 -2.68251 0.00001 -0.00000 ( -0.08877 4.00000)
3.08805 5.34865 1.91187 -2.65300 -0.00000 0.00002 ( -0.08927 4.00000)
3.08805 5.34865 6.93007 -2.64699 -0.00000 0.00002 ( -0.08988 4.00000)
3.08805 8.91442 4.43242 -2.70689 0.00002 0.00002 ( -0.09070 4.00000)
3.08805 7.13154 9.47746 -2.68250 -0.00001 0.00001 ( -0.08877 4.00000)
4.63208 8.02298 1.91187 -2.65302 -0.00000 0.00003 ( -0.08927 4.00000)
4.63208 8.02298 6.93007 -2.64698 0.00001 -0.00000 ( -0.08988 4.00000)
7.72012 0.89144 4.43242 -2.70691 -0.00001 0.00000 ( -0.09070 4.00000)
7.72012 4.45721 9.47746 -2.68250 0.00000 -0.00000 ( -0.08877 4.00000)
6.17610 10.69730 1.91187 -2.65302 -0.00002 -0.00000 ( -0.08927 4.00000)
6.17610 10.69730 6.93007 -2.64699 -0.00003 0.00003 ( -0.08988 4.00000)
6.17610 3.56577 4.43242 -2.70688 0.00001 0.00000 ( -0.09070 4.00000)
6.17610 1.78289 9.47746 -2.68250 0.00001 0.00001 ( -0.08877 4.00000)
7.72012 2.67433 1.91187 -2.65304 -0.00002 0.00002 ( -0.08927 4.00000)
7.72012 2.67433 6.93007 -2.64700 0.00002 -0.00001 ( -0.08988 4.00000)
7.72012 6.24010 4.43242 -2.70690 0.00003 0.00001 ( -0.09070 4.00000)
7.72012 9.80586 9.47746 -2.68251 0.00000 0.00001 ( -0.08877 4.00000)
6.17610 5.34865 1.91187 -2.65303 0.00001 0.00002 ( -0.08927 4.00000)
6.17610 5.34865 6.93007 -2.64698 0.00003 0.00001 ( -0.08988 4.00000)
6.17610 8.91442 4.43242 -2.70689 0.00001 -0.00002 ( -0.09070 4.00000)
6.17610 7.13154 9.47746 -2.68252 0.00001 0.00000 ( -0.08877 4.00000)
7.72012 8.02298 1.91187 -2.65301 -0.00001 0.00001 ( -0.08927 4.00000)
7.72012 8.02298 6.93007 -2.64697 -0.00000 0.00001 ( -0.08988 4.00000)
10.80818 0.89144 4.43242 -2.70690 0.00002 0.00001 ( -0.09070 4.00000)
10.80818 4.45721 9.47746 -2.68252 0.00001 -0.00001 ( -0.08877 4.00000)
9.26415 10.69730 1.91187 -2.65301 -0.00001 0.00001 ( -0.08927 4.00000)
9.26415 10.69730 6.93007 -2.64698 0.00002 -0.00001 ( -0.08988 4.00000)
9.26415 3.56577 4.43242 -2.70690 0.00002 -0.00001 ( -0.09070 4.00000)
9.26415 1.78289 9.47746 -2.68251 -0.00000 0.00001 ( -0.08877 4.00000)
10.80818 2.67433 1.91187 -2.65302 -0.00000 0.00000 ( -0.08927 4.00000)
10.80818 2.67433 6.93007 -2.64698 0.00001 -0.00000 ( -0.08988 4.00000)
10.80818 6.24010 4.43242 -2.70689 0.00000 -0.00000 ( -0.09070 4.00000)
10.80818 9.80586 9.47746 -2.68251 -0.00001 0.00001 ( -0.08877 4.00000)
9.26415 5.34865 1.91187 -2.65304 -0.00001 0.00000 ( -0.08927 4.00000)
9.26415 5.34865 6.93007 -2.64698 0.00001 -0.00001 ( -0.08988 4.00000)
9.26415 8.91442 4.43242 -2.70691 0.00000 0.00001 ( -0.09070 4.00000)
9.26415 7.13154 9.47746 -2.68252 0.00001 -0.00001 ( -0.08877 4.00000)
10.80818 8.02298 1.91187 -2.65302 0.00000 0.00001 ( -0.08927 4.00000)
10.80818 8.02298 6.93007 -2.64698 0.00001 0.00003 ( -0.08988 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.08844 0.00020 0.00072
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 0.1782: real time 0.1791
HAMIL1: cpu time 20.5515: real time 20.6968
LRDIAG: cpu time 1.3126: real time 1.3190
LRDIIS: cpu time 72.3536: real time 72.8426
LRDIAG: cpu time 1.3152: real time 1.3223
--------------------------------------------
LOOP: cpu time 95.7116: real time 96.3604
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.47381687
---------------------------------------------------
free energy TOTEN = -22.47381687 eV
energy without entropy = -22.47381687
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 0.1687: real time 0.1697
HAMIL1: cpu time 20.5357: real time 20.7344
LRDIAG: cpu time 1.3176: real time 1.3339
LRDIIS: cpu time 58.6497: real time 59.0925
LRDIAG: cpu time 1.3066: real time 1.3142
MIXING: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 84.2529: real time 84.9402
Broyden mixing:
rms(total) = 0.69593E+00 rms(broyden)= 0.69563E+00
rms(prec ) = 0.82015E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.05828010
---------------------------------------------------
free energy TOTEN = -23.05828010 eV
energy without entropy = -23.05828010
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 0.1646: real time 0.1658
HAMIL1: cpu time 20.6061: real time 20.7666
LRDIAG: cpu time 1.2961: real time 1.3025
LRDIIS: cpu time 58.7356: real time 59.0513
LRDIAG: cpu time 1.2849: real time 1.2893
MIXING: cpu time 0.0027: real time 0.0027
--------------------------------------------
LOOP: cpu time 84.3769: real time 84.8752
Broyden mixing:
rms(total) = 0.41089E+00 rms(broyden)= 0.41087E+00
rms(prec ) = 0.47803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3584
2.3584
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43835526
-V(xc)+E(xc) XCENC = 0.25266363
PAW double counting = 1.95176265 -1.94960049
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.22367516
---------------------------------------------------
free energy TOTEN = -22.40720463 eV
energy without entropy = -22.40720463
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 0.1647: real time 0.1654
HAMIL1: cpu time 20.5962: real time 20.6670
LRDIAG: cpu time 1.2982: real time 1.3016
LRDIIS: cpu time 59.5774: real time 59.8540
LRDIAG: cpu time 1.3573: real time 1.3673
MIXING: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 85.2816: real time 85.6504
Broyden mixing:
rms(total) = 0.64041E-01 rms(broyden)= 0.64035E-01
rms(prec ) = 0.72737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2120
2.0429 2.3810
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.32766151
-V(xc)+E(xc) XCENC = 1.41625979
PAW double counting = 10.45498926 -10.44163283
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.41840171
---------------------------------------------------
free energy TOTEN = -22.31644701 eV
energy without entropy = -22.31644701
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 0.1645: real time 0.1653
HAMIL1: cpu time 20.5527: real time 20.7518
LRDIAG: cpu time 1.3338: real time 1.3389
LRDIIS: cpu time 59.6321: real time 60.0268
LRDIAG: cpu time 1.3102: real time 1.3157
MIXING: cpu time 0.0026: real time 0.0027
--------------------------------------------
LOOP: cpu time 85.2747: real time 85.8906
Broyden mixing:
rms(total) = 0.78875E-02 rms(broyden)= 0.78858E-02
rms(prec ) = 0.85941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0231
1.5115 2.4606 2.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40559763
-V(xc)+E(xc) XCENC = 1.54797816
PAW double counting = 10.36922620 -10.35370471
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.50958720
---------------------------------------------------
free energy TOTEN = -22.35168518 eV
energy without entropy = -22.35168518
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 0.1647: real time 0.1654
HAMIL1: cpu time 20.5735: real time 20.7208
LRDIAG: cpu time 1.2945: real time 1.2983
LRDIIS: cpu time 61.4176: real time 61.7601
LRDIAG: cpu time 1.2837: real time 1.2871
MIXING: cpu time 0.0027: real time 0.0028
--------------------------------------------
LOOP: cpu time 87.0162: real time 87.5274
Broyden mixing:
rms(total) = 0.37265E-02 rms(broyden)= 0.37259E-02
rms(prec ) = 0.40054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1027
1.0509 2.9901 1.8626 2.5071
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41769974
-V(xc)+E(xc) XCENC = 1.56143220
PAW double counting = 10.14806041 -10.13260907
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51596295
---------------------------------------------------
free energy TOTEN = -22.35677915 eV
energy without entropy = -22.35677915
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 0.1647: real time 0.1655
HAMIL1: cpu time 20.5923: real time 20.6606
LRDIAG: cpu time 1.3295: real time 1.3345
LRDIIS: cpu time 59.9929: real time 60.2872
LRDIAG: cpu time 1.3265: real time 1.3303
MIXING: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 85.6631: real time 86.0779
Broyden mixing:
rms(total) = 0.66156E-03 rms(broyden)= 0.66130E-03
rms(prec ) = 0.77613E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8687
2.8252 2.4316 1.9613 0.9377 1.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42166806
-V(xc)+E(xc) XCENC = 1.56801190
PAW double counting = 9.94432585 -9.92898689
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52188833
---------------------------------------------------
free energy TOTEN = -22.36020553 eV
energy without entropy = -22.36020553
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 0.1645: real time 0.1651
HAMIL1: cpu time 20.5692: real time 20.6465
LRDIAG: cpu time 1.2935: real time 1.2972
LRDIIS: cpu time 62.0008: real time 62.2532
LRDIAG: cpu time 1.2821: real time 1.2857
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 87.5982: real time 87.9435
Broyden mixing:
rms(total) = 0.20986E-03 rms(broyden)= 0.20974E-03
rms(prec ) = 0.24399E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8744
2.9053 2.4608 1.9585 1.9585 0.9815 0.9815
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42424036
-V(xc)+E(xc) XCENC = 1.56885145
PAW double counting = 9.96835741 -9.95300579
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52007383
---------------------------------------------------
free energy TOTEN = -22.36011112 eV
energy without entropy = -22.36011112
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 0.1648: real time 0.1655
HAMIL1: cpu time 20.5890: real time 20.6794
LRDIAG: cpu time 1.3353: real time 1.3394
LRDIIS: cpu time 62.6214: real time 62.8993
LRDIAG: cpu time 1.2850: real time 1.2888
MIXING: cpu time 0.0037: real time 0.0037
--------------------------------------------
LOOP: cpu time 88.2825: real time 88.6679
Broyden mixing:
rms(total) = 0.49980E-04 rms(broyden)= 0.49954E-04
rms(prec ) = 0.54909E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8247
2.8863 2.4929 2.3167 1.8993 1.2173 1.0330 0.9274
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42375463
-V(xc)+E(xc) XCENC = 1.56879204
PAW double counting = 9.96809797 -9.95273860
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52057958
---------------------------------------------------
free energy TOTEN = -22.36018280 eV
energy without entropy = -22.36018280
----------------------------------------- Iteration 2( 10) ---------------------------------------
POT+DIJ: cpu time 0.1651: real time 0.1657
HAMIL1: cpu time 20.6144: real time 20.7019
LRDIAG: cpu time 1.2949: real time 1.2985
LRDIIS: cpu time 67.0567: real time 67.4153
LRDIAG: cpu time 1.2803: real time 1.2837
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 92.6980: real time 93.1593
Broyden mixing:
rms(total) = 0.18677E-04 rms(broyden)= 0.18672E-04
rms(prec ) = 0.20411E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8376
2.9193 2.5592 2.4688 2.0252 1.7139 0.9694 0.9694 1.0752
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42378451
-V(xc)+E(xc) XCENC = 1.56878173
PAW double counting = 9.96931182 -9.95395166
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52054081
---------------------------------------------------
free energy TOTEN = -22.36018343 eV
energy without entropy = -22.36018343
----------------------------------------- Iteration 2( 11) ---------------------------------------
POT+DIJ: cpu time 0.1636: real time 0.1642
HAMIL1: cpu time 20.5582: real time 20.6424
LRDIAG: cpu time 1.2938: real time 1.2973
LRDIIS: cpu time 70.5195: real time 70.8633
LRDIAG: cpu time 1.2863: real time 1.2897
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 96.0973: real time 96.5524
Broyden mixing:
rms(total) = 0.82989E-05 rms(broyden)= 0.82977E-05
rms(prec ) = 0.99706E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7950
2.9233 2.7168 2.4415 2.0965 1.9146 1.1715 1.0386 0.9601 0.8922
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42376683
-V(xc)+E(xc) XCENC = 1.56878811
PAW double counting = 9.97019812 -9.95483678
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52056911
---------------------------------------------------
free energy TOTEN = -22.36018649 eV
energy without entropy = -22.36018649
----------------------------------------- Iteration 2( 12) ---------------------------------------
POT+DIJ: cpu time 0.1638: real time 0.1644
HAMIL1: cpu time 20.6518: real time 20.7179
LRDIAG: cpu time 1.2923: real time 1.2957
LRDIIS: cpu time 74.7477: real time 75.1147
LRDIAG: cpu time 1.2746: real time 1.2780
MIXING: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 100.4178: real time 100.8680
Broyden mixing:
rms(total) = 0.13170E-05 rms(broyden)= 0.13155E-05
rms(prec ) = 0.14049E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7473
2.9359 2.6931 2.4408 2.1775 1.8707 1.2477 1.2477 0.9520 0.9520 0.9551
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42377472
-V(xc)+E(xc) XCENC = 1.56878623
PAW double counting = 9.97020413 -9.95484310
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52055900
---------------------------------------------------
free energy TOTEN = -22.36018647 eV
energy without entropy = -22.36018647
----------------------------------------- Iteration 2( 13) ---------------------------------------
POT+DIJ: cpu time 0.1639: real time 0.1645
HAMIL1: cpu time 20.6130: real time 20.7009
LRDIAG: cpu time 1.3278: real time 1.3670
LRDIIS: cpu time 77.9356: real time 78.2194
LRDIAG: cpu time 1.2676: real time 1.2711
MIXING: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 103.5949: real time 104.0188
Broyden mixing:
rms(total) = 0.10836E-05 rms(broyden)= 0.10836E-05
rms(prec ) = 0.12897E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7278
2.9436 2.7183 2.4341 2.3050 1.8529 1.7941 1.1891 1.0031 1.0031 0.9528
0.8092
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42377456
-V(xc)+E(xc) XCENC = 1.56878701
PAW double counting = 9.97023708 -9.95487603
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52056012
---------------------------------------------------
free energy TOTEN = -22.36018663 eV
energy without entropy = -22.36018663
----------------------------------------- Iteration 2( 14) ---------------------------------------
POT+DIJ: cpu time 0.1636: real time 0.1640
HAMIL1: cpu time 20.5956: real time 20.6667
LRDIAG: cpu time 1.2957: real time 1.2993
LRDIIS: cpu time 78.5436: real time 78.8949
LRDIAG: cpu time 1.2733: real time 1.2767
MIXING: cpu time 0.0036: real time 0.0036
--------------------------------------------
LOOP: cpu time 104.1574: real time 104.5965
Broyden mixing:
rms(total) = 0.26202E-06 rms(broyden)= 0.26187E-06
rms(prec ) = 0.28880E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6867
2.9506 2.7450 2.3981 2.3981 1.9083 1.9083 1.1972 1.0500 1.0500 0.9612
0.8369 0.8369
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42377610
-V(xc)+E(xc) XCENC = 1.56878719
PAW double counting = 9.97023993 -9.95487891
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52055869
---------------------------------------------------
free energy TOTEN = -22.36018658 eV
energy without entropy = -22.36018658
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.000 44.323 0.000
dielectric tensor component 2 : -0.000 7.004 0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0617: real time 0.0618
FORNL : cpu time 23.6419: real time 23.7178
STRESS: cpu time 81.9307: real time 82.2986
FORCOR: cpu time 0.1238: real time 0.1241
OFIELD: cpu time 0.0007: real time 0.0007
FORLOC: cpu time 0.0626: real time 0.0628
FORNL : cpu time 23.5871: real time 23.6842
STRESS: cpu time 81.9470: real time 82.2445
FORCOR: cpu time 0.1236: real time 0.1239
OFIELD: cpu time 0.0007: real time 0.0007
FORNLD: cpu time 73.6410: real time 74.0131
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
-0.38268 0.00006 0.00001 ( -0.00920 0.00000 -0.00000)
0.00007 0.38324 48.57552 ( 0.00000 0.00917 1.91309)
0.00002 48.57539 0.00067 ( -0.00000 1.91309 -0.00002)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
-0.00459 0.00000 0.00000
0.00000 0.00460 0.58260
0.00000 0.58259 0.00001
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89144 2.54650 0.00001 2.67151 0.00002 ( 0.21299 4.00000)
1.54402 4.45720 7.56139 -0.00001 2.66863 -0.00001 ( 0.21270 4.00000)
0.00000 10.69730 0.00817 -0.00001 2.66876 -0.00000 ( 0.21266 4.00000)
0.00000 0.00000 5.04366 -0.00001 2.68672 -0.00001 ( 0.21288 4.00000)
0.00000 3.56576 2.54650 0.00000 2.67151 0.00000 ( 0.21299 4.00000)
0.00000 1.78288 7.56139 -0.00000 2.66863 -0.00001 ( 0.21270 4.00000)
1.54402 2.67433 0.00817 -0.00001 2.66877 -0.00000 ( 0.21266 4.00000)
1.54402 2.67433 5.04366 -0.00000 2.68671 -0.00001 ( 0.21288 4.00000)
1.54402 6.24009 2.54650 -0.00000 2.67151 0.00001 ( 0.21299 4.00000)
1.54402 9.80585 7.56139 0.00000 2.66862 -0.00001 ( 0.21270 4.00000)
0.00000 5.34865 0.00817 0.00001 2.66875 0.00001 ( 0.21266 4.00000)
0.00000 5.34865 5.04366 0.00001 2.68673 -0.00001 ( 0.21288 4.00000)
0.00000 8.91441 2.54650 0.00000 2.67151 0.00000 ( 0.21299 4.00000)
0.00000 7.13153 7.56139 0.00000 2.66864 -0.00001 ( 0.21270 4.00000)
1.54402 8.02298 0.00817 0.00000 2.66876 0.00000 ( 0.21266 4.00000)
1.54402 8.02298 5.04366 0.00000 2.68671 -0.00002 ( 0.21288 4.00000)
4.63208 0.89144 2.54650 0.00000 2.67150 0.00001 ( 0.21299 4.00000)
4.63208 4.45720 7.56139 0.00000 2.66863 -0.00001 ( 0.21270 4.00000)
3.08805 10.69730 0.00817 0.00001 2.66876 0.00000 ( 0.21266 4.00000)
3.08805 0.00000 5.04366 -0.00000 2.68671 -0.00003 ( 0.21288 4.00000)
3.08805 3.56576 2.54650 -0.00000 2.67153 -0.00000 ( 0.21299 4.00000)
3.08805 1.78288 7.56139 0.00000 2.66863 -0.00001 ( 0.21270 4.00000)
4.63208 2.67433 0.00817 -0.00000 2.66876 -0.00001 ( 0.21266 4.00000)
4.63208 2.67433 5.04366 0.00001 2.68672 -0.00001 ( 0.21288 4.00000)
4.63208 6.24009 2.54650 -0.00000 2.67152 0.00001 ( 0.21299 4.00000)
4.63208 9.80585 7.56139 0.00000 2.66863 -0.00000 ( 0.21270 4.00000)
3.08805 5.34865 0.00817 0.00001 2.66877 -0.00001 ( 0.21266 4.00000)
3.08805 5.34865 5.04366 0.00000 2.68674 -0.00001 ( 0.21288 4.00000)
3.08805 8.91441 2.54650 0.00000 2.67150 0.00002 ( 0.21299 4.00000)
3.08805 7.13153 7.56139 0.00000 2.66862 0.00000 ( 0.21270 4.00000)
4.63208 8.02298 0.00817 -0.00000 2.66876 -0.00001 ( 0.21266 4.00000)
4.63208 8.02298 5.04366 0.00000 2.68673 -0.00001 ( 0.21288 4.00000)
7.72012 0.89144 2.54650 -0.00001 2.67151 0.00001 ( 0.21299 4.00000)
7.72012 4.45720 7.56139 -0.00001 2.66862 -0.00001 ( 0.21270 4.00000)
6.17610 10.69730 0.00817 0.00001 2.66875 0.00002 ( 0.21266 4.00000)
6.17610 0.00000 5.04366 0.00000 2.68673 -0.00001 ( 0.21288 4.00000)
6.17610 3.56576 2.54650 0.00000 2.67152 0.00001 ( 0.21299 4.00000)
6.17610 1.78288 7.56139 -0.00001 2.66863 -0.00001 ( 0.21270 4.00000)
7.72012 2.67433 0.00817 -0.00000 2.66876 0.00001 ( 0.21266 4.00000)
7.72012 2.67433 5.04366 -0.00000 2.68671 -0.00002 ( 0.21288 4.00000)
7.72012 6.24009 2.54650 0.00000 2.67151 0.00001 ( 0.21299 4.00000)
7.72012 9.80585 7.56139 -0.00001 2.66864 -0.00001 ( 0.21270 4.00000)
6.17610 5.34865 0.00817 -0.00000 2.66876 0.00000 ( 0.21266 4.00000)
6.17610 5.34865 5.04366 -0.00002 2.68672 -0.00001 ( 0.21288 4.00000)
6.17610 8.91441 2.54650 0.00000 2.67152 0.00002 ( 0.21299 4.00000)
6.17610 7.13153 7.56139 0.00001 2.66863 -0.00001 ( 0.21270 4.00000)
7.72012 8.02298 0.00817 0.00000 2.66877 -0.00000 ( 0.21266 4.00000)
7.72012 8.02298 5.04366 -0.00001 2.68673 -0.00002 ( 0.21288 4.00000)
10.80818 0.89144 2.54650 -0.00001 2.67151 0.00001 ( 0.21299 4.00000)
10.80818 4.45720 7.56139 0.00000 2.66863 -0.00001 ( 0.21270 4.00000)
9.26415 10.69730 0.00817 0.00000 2.66877 -0.00000 ( 0.21266 4.00000)
9.26415 0.00000 5.04366 -0.00001 2.68674 -0.00001 ( 0.21288 4.00000)
9.26415 3.56576 2.54650 -0.00001 2.67150 0.00000 ( 0.21299 4.00000)
9.26415 1.78288 7.56139 0.00001 2.66862 -0.00001 ( 0.21270 4.00000)
10.80818 2.67433 0.00817 0.00001 2.66876 -0.00000 ( 0.21266 4.00000)
10.80818 2.67433 5.04366 -0.00001 2.68672 -0.00000 ( 0.21288 4.00000)
10.80818 6.24009 2.54650 0.00000 2.67150 0.00000 ( 0.21299 4.00000)
10.80818 9.80585 7.56139 0.00000 2.66863 -0.00001 ( 0.21270 4.00000)
9.26415 5.34865 0.00817 0.00000 2.66876 -0.00000 ( 0.21266 4.00000)
9.26415 5.34865 5.04366 0.00001 2.68672 -0.00002 ( 0.21288 4.00000)
9.26415 8.91441 2.54650 0.00001 2.67152 0.00000 ( 0.21299 4.00000)
9.26415 7.13153 7.56139 -0.00001 2.66863 -0.00001 ( 0.21270 4.00000)
10.80818 8.02298 0.00817 -0.00000 2.66877 -0.00000 ( 0.21266 4.00000)
10.80818 8.02298 5.04366 0.00001 2.68672 -0.00001 ( 0.21288 4.00000)
1.54402 0.89144 4.43242 -0.00000 -2.70648 -0.00002 ( -0.09070 4.00000)
1.54402 4.45721 9.47746 -0.00002 -2.68200 0.00000 ( -0.08877 4.00000)
0.00000 10.69730 1.91187 -0.00002 -2.65250 0.00001 ( -0.08927 4.00000)
0.00000 10.69730 6.93007 -0.00000 -2.64653 -0.00001 ( -0.08988 4.00000)
0.00000 3.56577 4.43242 0.00003 -2.70646 0.00002 ( -0.09070 4.00000)
0.00000 1.78289 9.47746 -0.00000 -2.68200 0.00001 ( -0.08877 4.00000)
1.54402 2.67433 1.91187 0.00001 -2.65249 -0.00000 ( -0.08927 4.00000)
1.54402 2.67433 6.93007 0.00000 -2.64654 -0.00001 ( -0.08988 4.00000)
1.54402 6.24010 4.43242 0.00001 -2.70644 0.00001 ( -0.09070 4.00000)
1.54402 9.80586 9.47746 0.00000 -2.68198 0.00001 ( -0.08877 4.00000)
0.00000 5.34865 1.91187 -0.00001 -2.65252 -0.00002 ( -0.08927 4.00000)
0.00000 5.34865 6.93007 0.00001 -2.64653 0.00001 ( -0.08988 4.00000)
0.00000 8.91442 4.43242 -0.00002 -2.70648 -0.00000 ( -0.09070 4.00000)
0.00000 7.13154 9.47746 0.00001 -2.68198 -0.00000 ( -0.08877 4.00000)
1.54402 8.02298 1.91187 -0.00002 -2.65253 0.00001 ( -0.08927 4.00000)
1.54402 8.02298 6.93007 -0.00000 -2.64653 0.00001 ( -0.08988 4.00000)
4.63208 0.89144 4.43242 -0.00000 -2.70646 0.00001 ( -0.09070 4.00000)
4.63208 4.45721 9.47746 -0.00001 -2.68198 0.00002 ( -0.08877 4.00000)
3.08805 10.69730 1.91187 -0.00000 -2.65252 -0.00000 ( -0.08927 4.00000)
3.08805 10.69730 6.93007 0.00001 -2.64651 -0.00000 ( -0.08988 4.00000)
3.08805 3.56577 4.43242 -0.00001 -2.70645 0.00002 ( -0.09070 4.00000)
3.08805 1.78289 9.47746 0.00001 -2.68199 0.00001 ( -0.08877 4.00000)
4.63208 2.67433 1.91187 -0.00001 -2.65253 -0.00002 ( -0.08927 4.00000)
4.63208 2.67433 6.93007 0.00001 -2.64652 -0.00001 ( -0.08988 4.00000)
4.63208 6.24010 4.43242 0.00001 -2.70645 0.00003 ( -0.09070 4.00000)
4.63208 9.80586 9.47746 -0.00001 -2.68200 0.00000 ( -0.08877 4.00000)
3.08805 5.34865 1.91187 0.00001 -2.65250 0.00000 ( -0.08927 4.00000)
3.08805 5.34865 6.93007 0.00002 -2.64652 0.00002 ( -0.08988 4.00000)
3.08805 8.91442 4.43242 0.00001 -2.70645 0.00001 ( -0.09070 4.00000)
3.08805 7.13154 9.47746 -0.00001 -2.68199 0.00001 ( -0.08877 4.00000)
4.63208 8.02298 1.91187 -0.00001 -2.65251 -0.00000 ( -0.08927 4.00000)
4.63208 8.02298 6.93007 0.00002 -2.64653 0.00001 ( -0.08988 4.00000)
7.72012 0.89144 4.43242 -0.00000 -2.70646 0.00001 ( -0.09070 4.00000)
7.72012 4.45721 9.47746 -0.00000 -2.68199 -0.00002 ( -0.08877 4.00000)
6.17610 10.69730 1.91187 -0.00000 -2.65254 -0.00002 ( -0.08927 4.00000)
6.17610 10.69730 6.93007 0.00001 -2.64653 0.00003 ( -0.08988 4.00000)
6.17610 3.56577 4.43242 -0.00002 -2.70647 -0.00003 ( -0.09070 4.00000)
6.17610 1.78289 9.47746 0.00000 -2.68197 0.00000 ( -0.08877 4.00000)
7.72012 2.67433 1.91187 -0.00001 -2.65253 0.00000 ( -0.08927 4.00000)
7.72012 2.67433 6.93007 0.00001 -2.64655 -0.00000 ( -0.08988 4.00000)
7.72012 6.24010 4.43242 -0.00001 -2.70647 -0.00002 ( -0.09070 4.00000)
7.72012 9.80586 9.47746 -0.00001 -2.68199 0.00002 ( -0.08877 4.00000)
6.17610 5.34865 1.91187 -0.00001 -2.65250 0.00001 ( -0.08927 4.00000)
6.17610 5.34865 6.93007 -0.00002 -2.64655 -0.00002 ( -0.08988 4.00000)
6.17610 8.91442 4.43242 0.00001 -2.70646 0.00001 ( -0.09070 4.00000)
6.17610 7.13154 9.47746 0.00001 -2.68200 -0.00001 ( -0.08877 4.00000)
7.72012 8.02298 1.91187 0.00001 -2.65251 -0.00000 ( -0.08927 4.00000)
7.72012 8.02298 6.93007 -0.00001 -2.64654 -0.00001 ( -0.08988 4.00000)
10.80818 0.89144 4.43242 0.00001 -2.70644 0.00002 ( -0.09070 4.00000)
10.80818 4.45721 9.47746 -0.00000 -2.68198 0.00001 ( -0.08877 4.00000)
9.26415 10.69730 1.91187 0.00002 -2.65248 -0.00002 ( -0.08927 4.00000)
9.26415 10.69730 6.93007 0.00000 -2.64653 -0.00000 ( -0.08988 4.00000)
9.26415 3.56577 4.43242 0.00002 -2.70647 -0.00000 ( -0.09070 4.00000)
9.26415 1.78289 9.47746 -0.00001 -2.68198 0.00001 ( -0.08877 4.00000)
10.80818 2.67433 1.91187 -0.00001 -2.65251 -0.00002 ( -0.08927 4.00000)
10.80818 2.67433 6.93007 -0.00001 -2.64654 0.00001 ( -0.08988 4.00000)
10.80818 6.24010 4.43242 -0.00000 -2.70647 0.00001 ( -0.09070 4.00000)
10.80818 9.80586 9.47746 0.00001 -2.68197 -0.00001 ( -0.08877 4.00000)
9.26415 5.34865 1.91187 -0.00002 -2.65253 -0.00001 ( -0.08927 4.00000)
9.26415 5.34865 6.93007 0.00002 -2.64652 -0.00002 ( -0.08988 4.00000)
9.26415 8.91442 4.43242 -0.00000 -2.70644 0.00001 ( -0.09070 4.00000)
9.26415 7.13154 9.47746 -0.00002 -2.68198 0.00001 ( -0.08877 4.00000)
10.80818 8.02298 1.91187 -0.00001 -2.65253 -0.00003 ( -0.08927 4.00000)
10.80818 8.02298 6.93007 0.00001 -2.64653 0.00001 ( -0.08988 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00002 0.13016 -0.00020
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 0.1744: real time 0.1750
HAMIL1: cpu time 20.5578: real time 20.6261
LRDIAG: cpu time 1.2865: real time 1.2902
LRDIIS: cpu time 72.8789: real time 73.1827
LRDIAG: cpu time 1.3269: real time 1.3895
--------------------------------------------
LOOP: cpu time 96.2251: real time 96.6642
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.42999849
---------------------------------------------------
free energy TOTEN = -23.42999849 eV
energy without entropy = -23.42999849
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 0.1654: real time 0.1660
HAMIL1: cpu time 20.5512: real time 20.6353
LRDIAG: cpu time 1.2962: real time 1.3014
LRDIIS: cpu time 58.2243: real time 58.4542
LRDIAG: cpu time 1.3220: real time 1.3271
MIXING: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 83.8464: real time 84.1777
Broyden mixing:
rms(total) = 0.70111E+00 rms(broyden)= 0.70071E+00
rms(prec ) = 0.82328E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -24.14982802
---------------------------------------------------
free energy TOTEN = -24.14982802 eV
energy without entropy = -24.14982802
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 0.1635: real time 0.1642
HAMIL1: cpu time 20.6006: real time 20.6756
LRDIAG: cpu time 1.3002: real time 1.3049
LRDIIS: cpu time 59.2295: real time 59.4457
LRDIAG: cpu time 1.2721: real time 1.2765
MIXING: cpu time 0.0026: real time 0.0027
--------------------------------------------
LOOP: cpu time 84.8511: real time 85.1589
Broyden mixing:
rms(total) = 0.41503E+00 rms(broyden)= 0.41501E+00
rms(prec ) = 0.48133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3704
2.3704
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43570311
-V(xc)+E(xc) XCENC = 0.25534434
PAW double counting = 1.95515910 -1.95277937
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.34599575
---------------------------------------------------
free energy TOTEN = -23.52397479 eV
energy without entropy = -23.52397479
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 0.1638: real time 0.1643
HAMIL1: cpu time 20.5548: real time 20.6646
LRDIAG: cpu time 1.3311: real time 1.3350
LRDIIS: cpu time 59.9681: real time 60.2610
LRDIAG: cpu time 1.3102: real time 1.3138
MIXING: cpu time 0.0027: real time 0.0027
--------------------------------------------
LOOP: cpu time 85.6149: real time 86.0325
Broyden mixing:
rms(total) = 0.62979E-01 rms(broyden)= 0.62974E-01
rms(prec ) = 0.71704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1825
1.9678 2.3973
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33440012
-V(xc)+E(xc) XCENC = 1.44047189
PAW double counting = 10.68812866 -10.67347873
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.56175015
---------------------------------------------------
free energy TOTEN = -23.44102845 eV
energy without entropy = -23.44102845
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 0.1638: real time 0.1645
HAMIL1: cpu time 20.5578: real time 20.6908
LRDIAG: cpu time 1.3296: real time 1.3334
LRDIIS: cpu time 59.8926: real time 60.1216
LRDIAG: cpu time 1.3175: real time 1.3213
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 85.5513: real time 85.9280
Broyden mixing:
rms(total) = 0.97774E-02 rms(broyden)= 0.97754E-02
rms(prec ) = 0.10823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9970
1.4412 2.4381 2.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41285779
-V(xc)+E(xc) XCENC = 1.56712757
PAW double counting = 10.78075662 -10.76397595
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64494094
---------------------------------------------------
free energy TOTEN = -23.47389049 eV
energy without entropy = -23.47389049
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 0.1636: real time 0.1643
HAMIL1: cpu time 20.6221: real time 20.7455
LRDIAG: cpu time 1.2991: real time 1.3028
LRDIIS: cpu time 61.9724: real time 62.1952
LRDIAG: cpu time 1.3297: real time 1.3362
MIXING: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 87.6762: real time 88.0399
Broyden mixing:
rms(total) = 0.38175E-02 rms(broyden)= 0.38168E-02
rms(prec ) = 0.41518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8811
0.9992 2.4322 2.4322 1.6609
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42347580
-V(xc)+E(xc) XCENC = 1.58221503
PAW double counting = 10.56514595 -10.54837154
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65513136
---------------------------------------------------
free energy TOTEN = -23.47961770 eV
energy without entropy = -23.47961770
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 0.1641: real time 0.1648
HAMIL1: cpu time 20.5978: real time 20.7246
LRDIAG: cpu time 1.3330: real time 1.3368
LRDIIS: cpu time 61.4021: real time 61.6470
LRDIAG: cpu time 1.2849: real time 1.2886
MIXING: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 87.0659: real time 87.4550
Broyden mixing:
rms(total) = 0.13981E-02 rms(broyden)= 0.13979E-02
rms(prec ) = 0.15984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8882
2.7734 2.4242 1.9559 0.9723 1.3151
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42674804
-V(xc)+E(xc) XCENC = 1.58683735
PAW double counting = 10.44462607 -10.42791720
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65862828
---------------------------------------------------
free energy TOTEN = -23.48183010 eV
energy without entropy = -23.48183010
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 0.1636: real time 0.1642
HAMIL1: cpu time 20.5944: real time 20.6566
LRDIAG: cpu time 1.3278: real time 1.3314
LRDIIS: cpu time 61.9762: real time 62.2272
LRDIAG: cpu time 1.2819: real time 1.2855
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 87.6271: real time 87.9547
Broyden mixing:
rms(total) = 0.19042E-03 rms(broyden)= 0.19024E-03
rms(prec ) = 0.21462E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7890
2.8453 2.4532 1.9211 1.3797 1.0675 1.0675
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43112104
-V(xc)+E(xc) XCENC = 1.59031852
PAW double counting = 10.39205354 -10.37537711
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65889928
---------------------------------------------------
free energy TOTEN = -23.48302537 eV
energy without entropy = -23.48302537
----------------------------------------- Iteration 3( 9) ---------------------------------------
POT+DIJ: cpu time 0.1632: real time 0.1636
HAMIL1: cpu time 20.4874: real time 20.5793
LRDIAG: cpu time 1.2974: real time 1.3019
LRDIIS: cpu time 63.7988: real time 64.0966
LRDIAG: cpu time 1.3073: real time 1.3109
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 89.3432: real time 89.7482
Broyden mixing:
rms(total) = 0.95551E-04 rms(broyden)= 0.95525E-04
rms(prec ) = 0.10406E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8146
2.8611 2.3980 2.2237 1.8574 0.9514 1.2964 1.1145
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43090252
-V(xc)+E(xc) XCENC = 1.59034126
PAW double counting = 10.38847571 -10.37179801
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65922056
---------------------------------------------------
free energy TOTEN = -23.48310411 eV
energy without entropy = -23.48310411
----------------------------------------- Iteration 3( 10) ---------------------------------------
POT+DIJ: cpu time 0.1636: real time 0.1642
HAMIL1: cpu time 20.6454: real time 20.7088
LRDIAG: cpu time 1.2992: real time 1.3036
LRDIIS: cpu time 67.1092: real time 67.3753
LRDIAG: cpu time 1.3284: real time 1.3321
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 92.8360: real time 93.1835
Broyden mixing:
rms(total) = 0.28336E-04 rms(broyden)= 0.28327E-04
rms(prec ) = 0.33212E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7810
2.8859 2.4758 2.3468 1.9847 0.9932 0.9932 1.2843 1.2843
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43103734
-V(xc)+E(xc) XCENC = 1.59041499
PAW double counting = 10.39099984 -10.37431846
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65917934
---------------------------------------------------
free energy TOTEN = -23.48312032 eV
energy without entropy = -23.48312032
----------------------------------------- Iteration 3( 11) ---------------------------------------
POT+DIJ: cpu time 0.1639: real time 0.1646
HAMIL1: cpu time 20.8001: real time 20.8855
LRDIAG: cpu time 1.3741: real time 1.3833
LRDIIS: cpu time 70.6867: real time 70.9844
LRDIAG: cpu time 1.3131: real time 1.3169
MIXING: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 96.6301: real time 97.0332
Broyden mixing:
rms(total) = 0.13087E-04 rms(broyden)= 0.13085E-04
rms(prec ) = 0.15799E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7416
2.8844 2.6329 2.4511 1.9180 1.5677 1.1508 1.1508 0.9594 0.9594
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43097821
-V(xc)+E(xc) XCENC = 1.59040024
PAW double counting = 10.39141138 -10.37472916
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65922924
---------------------------------------------------
free energy TOTEN = -23.48312499 eV
energy without entropy = -23.48312499
----------------------------------------- Iteration 3( 12) ---------------------------------------
POT+DIJ: cpu time 0.1642: real time 0.1648
HAMIL1: cpu time 20.7754: real time 20.8454
LRDIAG: cpu time 1.3029: real time 1.3092
LRDIIS: cpu time 73.8199: real time 74.1896
LRDIAG: cpu time 1.2953: real time 1.3006
MIXING: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 99.6529: real time 100.1112
Broyden mixing:
rms(total) = 0.42483E-05 rms(broyden)= 0.42466E-05
rms(prec ) = 0.50953E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7409
2.9300 2.6403 2.4784 2.1318 1.9263 1.3170 1.0453 1.0453 0.9473 0.9473
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43099536
-V(xc)+E(xc) XCENC = 1.59040378
PAW double counting = 10.39171432 -10.37503208
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65921578
---------------------------------------------------
free energy TOTEN = -23.48312512 eV
energy without entropy = -23.48312512
----------------------------------------- Iteration 3( 13) ---------------------------------------
POT+DIJ: cpu time 0.1645: real time 0.1650
HAMIL1: cpu time 20.8483: real time 20.9203
LRDIAG: cpu time 1.3079: real time 1.3126
LRDIIS: cpu time 76.6375: real time 77.0168
LRDIAG: cpu time 1.2814: real time 1.2851
MIXING: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 102.5321: real time 103.0019
Broyden mixing:
rms(total) = 0.19866E-05 rms(broyden)= 0.19860E-05
rms(prec ) = 0.25007E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7023
2.9992 2.7172 2.4106 2.2245 1.8992 1.3162 1.3162 1.0434 1.0434 0.9668
0.7891
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43099531
-V(xc)+E(xc) XCENC = 1.59040502
PAW double counting = 10.39183440 -10.37515214
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65921770
---------------------------------------------------
free energy TOTEN = -23.48312573 eV
energy without entropy = -23.48312573
----------------------------------------- Iteration 3( 14) ---------------------------------------
POT+DIJ: cpu time 0.1636: real time 0.1642
HAMIL1: cpu time 20.5462: real time 20.6344
LRDIAG: cpu time 1.2972: real time 1.3009
LRDIIS: cpu time 78.8184: real time 79.1334
LRDIAG: cpu time 1.3109: real time 1.3145
MIXING: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 104.4243: real time 104.8438
Broyden mixing:
rms(total) = 0.63755E-06 rms(broyden)= 0.63685E-06
rms(prec ) = 0.78874E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6913
2.9907 2.7592 2.4180 2.2504 1.9750 1.6889 1.1951 1.1951 1.1868 0.9473
0.9473 0.7422
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43099379
-V(xc)+E(xc) XCENC = 1.59040437
PAW double counting = 10.39182686 -10.37514463
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65921874
---------------------------------------------------
free energy TOTEN = -23.48312592 eV
energy without entropy = -23.48312592
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 46.568
dielectric tensor component 3 : -0.000 -0.000 7.308
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0619: real time 0.0623
FORNL : cpu time 23.7192: real time 23.8436
STRESS: cpu time 82.1853: real time 82.5842
FORCOR: cpu time 0.1240: real time 0.1243
OFIELD: cpu time 0.0007: real time 0.0007
FORLOC: cpu time 0.0634: real time 0.0635
FORNL : cpu time 23.8147: real time 23.8899
STRESS: cpu time 81.8644: real time 82.2545
FORCOR: cpu time 0.1237: real time 0.1242
OFIELD: cpu time 0.0008: real time 0.0008
FORNLD: cpu time 73.9857: real time 74.3543
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
43.46023 -0.00004 -0.00021 ( 1.94643 0.00000 0.00000)
-0.00004 43.45992 0.00001 ( 0.00000 1.94640 -0.00002)
-0.00022 0.00006-81.57292 ( 0.00000 -0.00002 -3.82882)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.52124 -0.00000 -0.00000
-0.00000 0.52124 0.00000
-0.00000 0.00000 -0.97835
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89144 2.54650 0.00001 -0.00000 2.61254 ( 0.21299 4.00000)
1.54402 4.45720 7.56139 -0.00000 -0.00000 2.64696 ( 0.21270 4.00000)
0.00000 10.69730 0.00817 -0.00000 0.00002 2.85139 ( 0.21266 4.00000)
0.00000 0.00000 5.04366 -0.00001 -0.00001 2.96819 ( 0.21288 4.00000)
0.00000 3.56576 2.54650 -0.00001 -0.00001 2.61254 ( 0.21299 4.00000)
0.00000 1.78288 7.56139 -0.00000 0.00000 2.64694 ( 0.21270 4.00000)
1.54402 2.67433 0.00817 0.00001 -0.00000 2.85139 ( 0.21266 4.00000)
1.54402 2.67433 5.04366 0.00001 -0.00002 2.96817 ( 0.21288 4.00000)
1.54402 6.24009 2.54650 -0.00000 0.00002 2.61254 ( 0.21299 4.00000)
1.54402 9.80585 7.56139 0.00000 0.00001 2.64697 ( 0.21270 4.00000)
0.00000 5.34865 0.00817 -0.00001 -0.00000 2.85139 ( 0.21266 4.00000)
0.00000 5.34865 5.04366 -0.00001 0.00001 2.96817 ( 0.21288 4.00000)
0.00000 8.91441 2.54650 -0.00001 0.00001 2.61254 ( 0.21299 4.00000)
0.00000 7.13153 7.56139 0.00002 0.00001 2.64696 ( 0.21270 4.00000)
1.54402 8.02298 0.00817 0.00000 0.00001 2.85139 ( 0.21266 4.00000)
1.54402 8.02298 5.04366 0.00001 0.00001 2.96817 ( 0.21288 4.00000)
4.63208 0.89144 2.54650 -0.00001 -0.00001 2.61254 ( 0.21299 4.00000)
4.63208 4.45720 7.56139 0.00002 0.00002 2.64696 ( 0.21270 4.00000)
3.08805 10.69730 0.00817 -0.00000 0.00002 2.85138 ( 0.21266 4.00000)
3.08805 0.00000 5.04366 0.00000 0.00000 2.96818 ( 0.21288 4.00000)
3.08805 3.56576 2.54650 0.00001 -0.00000 2.61255 ( 0.21299 4.00000)
3.08805 1.78288 7.56139 -0.00000 0.00000 2.64698 ( 0.21270 4.00000)
4.63208 2.67433 0.00817 0.00000 0.00000 2.85138 ( 0.21266 4.00000)
4.63208 2.67433 5.04366 -0.00001 0.00001 2.96818 ( 0.21288 4.00000)
4.63208 6.24009 2.54650 0.00001 -0.00000 2.61256 ( 0.21299 4.00000)
4.63208 9.80585 7.56139 0.00000 0.00000 2.64696 ( 0.21270 4.00000)
3.08805 5.34865 0.00817 0.00002 0.00001 2.85137 ( 0.21266 4.00000)
3.08805 5.34865 5.04366 0.00001 -0.00000 2.96818 ( 0.21288 4.00000)
3.08805 8.91441 2.54650 0.00000 0.00001 2.61253 ( 0.21299 4.00000)
3.08805 7.13153 7.56139 -0.00001 -0.00000 2.64697 ( 0.21270 4.00000)
4.63208 8.02298 0.00817 0.00000 0.00001 2.85138 ( 0.21266 4.00000)
4.63208 8.02298 5.04366 0.00000 -0.00001 2.96817 ( 0.21288 4.00000)
7.72012 0.89144 2.54650 0.00000 0.00001 2.61253 ( 0.21299 4.00000)
7.72012 4.45720 7.56139 -0.00001 0.00001 2.64695 ( 0.21270 4.00000)
6.17610 10.69730 0.00817 0.00001 0.00000 2.85138 ( 0.21266 4.00000)
6.17610 0.00000 5.04366 0.00001 -0.00000 2.96817 ( 0.21288 4.00000)
6.17610 3.56576 2.54650 0.00000 0.00000 2.61254 ( 0.21299 4.00000)
6.17610 1.78288 7.56139 0.00001 0.00001 2.64696 ( 0.21270 4.00000)
7.72012 2.67433 0.00817 -0.00000 0.00002 2.85139 ( 0.21266 4.00000)
7.72012 2.67433 5.04366 -0.00000 -0.00000 2.96818 ( 0.21288 4.00000)
7.72012 6.24009 2.54650 -0.00000 0.00001 2.61253 ( 0.21299 4.00000)
7.72012 9.80585 7.56139 -0.00000 0.00001 2.64697 ( 0.21270 4.00000)
6.17610 5.34865 0.00817 -0.00001 0.00001 2.85138 ( 0.21266 4.00000)
6.17610 5.34865 5.04366 -0.00001 0.00000 2.96817 ( 0.21288 4.00000)
6.17610 8.91441 2.54650 0.00000 -0.00001 2.61255 ( 0.21299 4.00000)
6.17610 7.13153 7.56139 0.00001 0.00001 2.64696 ( 0.21270 4.00000)
7.72012 8.02298 0.00817 -0.00000 0.00001 2.85139 ( 0.21266 4.00000)
7.72012 8.02298 5.04366 -0.00001 -0.00000 2.96818 ( 0.21288 4.00000)
10.80818 0.89144 2.54650 -0.00000 -0.00001 2.61255 ( 0.21299 4.00000)
10.80818 4.45720 7.56139 0.00001 0.00001 2.64698 ( 0.21270 4.00000)
9.26415 10.69730 0.00817 0.00002 0.00000 2.85137 ( 0.21266 4.00000)
9.26415 0.00000 5.04366 0.00001 0.00001 2.96817 ( 0.21288 4.00000)
9.26415 3.56576 2.54650 0.00000 -0.00000 2.61254 ( 0.21299 4.00000)
9.26415 1.78288 7.56139 -0.00000 -0.00000 2.64697 ( 0.21270 4.00000)
10.80818 2.67433 0.00817 -0.00000 0.00001 2.85138 ( 0.21266 4.00000)
10.80818 2.67433 5.04366 0.00000 0.00000 2.96817 ( 0.21288 4.00000)
10.80818 6.24009 2.54650 -0.00000 -0.00001 2.61254 ( 0.21299 4.00000)
10.80818 9.80585 7.56139 0.00000 0.00002 2.64697 ( 0.21270 4.00000)
9.26415 5.34865 0.00817 0.00001 0.00001 2.85138 ( 0.21266 4.00000)
9.26415 5.34865 5.04366 0.00002 -0.00000 2.96817 ( 0.21288 4.00000)
9.26415 8.91441 2.54650 0.00000 -0.00000 2.61254 ( 0.21299 4.00000)
9.26415 7.13153 7.56139 -0.00001 0.00001 2.64696 ( 0.21270 4.00000)
10.80818 8.02298 0.00817 0.00000 0.00001 2.85138 ( 0.21266 4.00000)
10.80818 8.02298 5.04366 0.00000 -0.00000 2.96817 ( 0.21288 4.00000)
1.54402 0.89144 4.43242 0.00002 0.00000 -2.76843 ( -0.09070 4.00000)
1.54402 4.45721 9.47746 0.00000 -0.00005 -2.69621 ( -0.08877 4.00000)
0.00000 10.69730 1.91187 0.00001 -0.00001 -2.78864 ( -0.08927 4.00000)
0.00000 10.69730 6.93007 0.00001 0.00001 -2.82026 ( -0.08988 4.00000)
0.00000 3.56577 4.43242 -0.00001 -0.00004 -2.76847 ( -0.09070 4.00000)
0.00000 1.78289 9.47746 0.00000 -0.00002 -2.69623 ( -0.08877 4.00000)
1.54402 2.67433 1.91187 0.00000 -0.00002 -2.78859 ( -0.08927 4.00000)
1.54402 2.67433 6.93007 0.00001 0.00002 -2.82030 ( -0.08988 4.00000)
1.54402 6.24010 4.43242 0.00001 -0.00003 -2.76846 ( -0.09070 4.00000)
1.54402 9.80586 9.47746 0.00003 -0.00001 -2.69622 ( -0.08877 4.00000)
0.00000 5.34865 1.91187 0.00001 0.00003 -2.78865 ( -0.08927 4.00000)
0.00000 5.34865 6.93007 -0.00001 0.00001 -2.82025 ( -0.08988 4.00000)
0.00000 8.91442 4.43242 0.00000 0.00000 -2.76846 ( -0.09070 4.00000)
0.00000 7.13154 9.47746 0.00004 0.00001 -2.69625 ( -0.08877 4.00000)
1.54402 8.02298 1.91187 0.00003 -0.00001 -2.78864 ( -0.08927 4.00000)
1.54402 8.02298 6.93007 0.00000 -0.00001 -2.82028 ( -0.08988 4.00000)
4.63208 0.89144 4.43242 -0.00001 -0.00002 -2.76844 ( -0.09070 4.00000)
4.63208 4.45721 9.47746 0.00003 -0.00001 -2.69624 ( -0.08877 4.00000)
3.08805 10.69730 1.91187 0.00002 0.00000 -2.78862 ( -0.08927 4.00000)
3.08805 10.69730 6.93007 -0.00002 0.00000 -2.82026 ( -0.08988 4.00000)
3.08805 3.56577 4.43242 0.00003 -0.00000 -2.76842 ( -0.09070 4.00000)
3.08805 1.78289 9.47746 -0.00001 -0.00003 -2.69620 ( -0.08877 4.00000)
4.63208 2.67433 1.91187 -0.00000 0.00002 -2.78866 ( -0.08927 4.00000)
4.63208 2.67433 6.93007 -0.00002 0.00001 -2.82027 ( -0.08988 4.00000)
4.63208 6.24010 4.43242 0.00003 -0.00002 -2.76845 ( -0.09070 4.00000)
4.63208 9.80586 9.47746 -0.00003 0.00000 -2.69623 ( -0.08877 4.00000)
3.08805 5.34865 1.91187 0.00003 -0.00000 -2.78861 ( -0.08927 4.00000)
3.08805 5.34865 6.93007 0.00003 0.00004 -2.82027 ( -0.08988 4.00000)
3.08805 8.91442 4.43242 0.00001 0.00001 -2.76846 ( -0.09070 4.00000)
3.08805 7.13154 9.47746 -0.00003 -0.00002 -2.69621 ( -0.08877 4.00000)
4.63208 8.02298 1.91187 0.00002 -0.00000 -2.78863 ( -0.08927 4.00000)
4.63208 8.02298 6.93007 0.00002 0.00001 -2.82027 ( -0.08988 4.00000)
7.72012 0.89144 4.43242 0.00002 -0.00004 -2.76849 ( -0.09070 4.00000)
7.72012 4.45721 9.47746 0.00000 0.00001 -2.69623 ( -0.08877 4.00000)
6.17610 10.69730 1.91187 0.00001 0.00002 -2.78863 ( -0.08927 4.00000)
6.17610 10.69730 6.93007 0.00002 0.00001 -2.82026 ( -0.08988 4.00000)
6.17610 3.56577 4.43242 -0.00001 -0.00002 -2.76845 ( -0.09070 4.00000)
6.17610 1.78289 9.47746 0.00001 0.00002 -2.69622 ( -0.08877 4.00000)
7.72012 2.67433 1.91187 0.00002 -0.00001 -2.78860 ( -0.08927 4.00000)
7.72012 2.67433 6.93007 0.00001 -0.00002 -2.82027 ( -0.08988 4.00000)
7.72012 6.24010 4.43242 -0.00000 0.00000 -2.76846 ( -0.09070 4.00000)
7.72012 9.80586 9.47746 0.00001 -0.00003 -2.69621 ( -0.08877 4.00000)
6.17610 5.34865 1.91187 -0.00001 -0.00001 -2.78864 ( -0.08927 4.00000)
6.17610 5.34865 6.93007 0.00000 -0.00002 -2.82028 ( -0.08988 4.00000)
6.17610 8.91442 4.43242 0.00003 -0.00002 -2.76844 ( -0.09070 4.00000)
6.17610 7.13154 9.47746 0.00002 -0.00003 -2.69624 ( -0.08877 4.00000)
7.72012 8.02298 1.91187 -0.00001 0.00001 -2.78863 ( -0.08927 4.00000)
7.72012 8.02298 6.93007 -0.00001 0.00002 -2.82027 ( -0.08988 4.00000)
10.80818 0.89144 4.43242 0.00000 -0.00002 -2.76842 ( -0.09070 4.00000)
10.80818 4.45721 9.47746 0.00000 -0.00002 -2.69623 ( -0.08877 4.00000)
9.26415 10.69730 1.91187 0.00003 0.00001 -2.78863 ( -0.08927 4.00000)
9.26415 10.69730 6.93007 0.00000 0.00002 -2.82026 ( -0.08988 4.00000)
9.26415 3.56577 4.43242 0.00003 -0.00000 -2.76844 ( -0.09070 4.00000)
9.26415 1.78289 9.47746 0.00001 -0.00002 -2.69623 ( -0.08877 4.00000)
10.80818 2.67433 1.91187 0.00000 0.00003 -2.78866 ( -0.08927 4.00000)
10.80818 2.67433 6.93007 0.00001 0.00001 -2.82027 ( -0.08988 4.00000)
10.80818 6.24010 4.43242 0.00002 -0.00005 -2.76844 ( -0.09070 4.00000)
10.80818 9.80586 9.47746 0.00000 0.00001 -2.69621 ( -0.08877 4.00000)
9.26415 5.34865 1.91187 0.00002 -0.00000 -2.78865 ( -0.08927 4.00000)
9.26415 5.34865 6.93007 0.00002 0.00003 -2.82029 ( -0.08988 4.00000)
9.26415 8.91442 4.43242 0.00000 -0.00003 -2.76846 ( -0.09070 4.00000)
9.26415 7.13154 9.47746 -0.00000 -0.00002 -2.69621 ( -0.08877 4.00000)
10.80818 8.02298 1.91187 0.00001 0.00000 -2.78863 ( -0.08927 4.00000)
10.80818 8.02298 6.93007 -0.00000 0.00002 -2.82027 ( -0.08988 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00061 -0.00001 0.08778
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.007600 -0.000005 -0.000012
-0.000005 7.003875 -0.000008
-0.000010 0.000002 7.307945
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.007600 -0.000005 -0.000012
-0.000005 7.003875 -0.000008
-0.000010 0.000002 7.307945
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00105 0.00065 0.00058 -0.38284 -0.00006 48.57829
y -0.38268 0.38324 0.00067 0.00007 48.57539 0.00001
z 43.46023 43.45992 -81.57292 -0.00004 0.00006 -0.00021
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00001 0.00001 0.00001 -0.00459 -0.00000 0.58263
y -0.00459 0.00460 0.00001 0.00000 0.58259 0.00000
z 0.52124 0.52124 -0.97835 -0.00000 0.00000 -0.00000
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 2.67065 0.00001 -0.00000
2 0.00001 2.67049 0.00002
3 0.00000 -0.00000 2.61186
ion 2
1 2.66774 0.00000 0.00001
2 -0.00001 2.66762 -0.00001
3 -0.00001 -0.00000 2.64627
ion 3
1 2.66788 0.00001 0.00000
2 -0.00001 2.66775 0.00000
3 -0.00001 0.00002 2.85070
ion 4
1 2.68588 -0.00001 -0.00000
2 -0.00001 2.68571 -0.00001
3 -0.00001 -0.00001 2.96750
ion 5
1 2.67065 0.00001 0.00000
2 0.00000 2.67050 0.00000
3 -0.00001 -0.00001 2.61186
ion 6
1 2.66775 -0.00001 -0.00001
2 -0.00000 2.66761 -0.00001
3 -0.00001 0.00000 2.64626
ion 7
1 2.66789 0.00000 -0.00001
2 -0.00001 2.66775 -0.00000
3 0.00000 -0.00000 2.85071
ion 8
1 2.68587 -0.00000 0.00000
2 -0.00000 2.68570 -0.00001
3 0.00000 -0.00002 2.96749
ion 9
1 2.67065 -0.00000 0.00000
2 -0.00000 2.67049 0.00001
3 -0.00001 0.00002 2.61186
ion 10
1 2.66774 -0.00000 -0.00002
2 0.00000 2.66761 -0.00001
3 -0.00000 0.00001 2.64629
ion 11
1 2.66790 0.00000 0.00000
2 0.00001 2.66774 0.00001
3 -0.00001 -0.00000 2.85070
ion 12
1 2.68588 -0.00000 0.00000
2 0.00001 2.68571 -0.00001
3 -0.00001 0.00001 2.96749
ion 13
1 2.67065 -0.00001 0.00001
2 0.00000 2.67050 0.00000
3 -0.00002 0.00001 2.61185
ion 14
1 2.66774 -0.00001 0.00000
2 0.00000 2.66762 -0.00001
3 0.00001 0.00001 2.64627
ion 15
1 2.66789 -0.00000 0.00000
2 0.00000 2.66774 0.00000
3 -0.00000 0.00001 2.85071
ion 16
1 2.68589 -0.00001 -0.00000
2 0.00000 2.68569 -0.00002
3 0.00001 0.00001 2.96748
ion 17
1 2.67065 0.00001 0.00001
2 0.00000 2.67048 0.00002
3 -0.00002 -0.00001 2.61185
ion 18
1 2.66774 -0.00001 0.00001
2 0.00000 2.66761 -0.00001
3 0.00001 0.00002 2.64628
ion 19
1 2.66790 0.00001 -0.00001
2 0.00001 2.66775 0.00001
3 -0.00001 0.00002 2.85069
ion 20
1 2.68589 -0.00001 0.00000
2 -0.00000 2.68570 -0.00002
3 -0.00000 0.00000 2.96750
ion 21
1 2.67065 0.00001 -0.00001
2 -0.00000 2.67051 -0.00000
3 0.00001 -0.00000 2.61186
ion 22
1 2.66774 -0.00001 0.00000
2 0.00000 2.66761 -0.00001
3 -0.00001 0.00000 2.64629
ion 23
1 2.66790 0.00000 -0.00000
2 -0.00000 2.66775 -0.00000
3 -0.00000 0.00000 2.85069
ion 24
1 2.68589 -0.00001 -0.00001
2 0.00001 2.68570 -0.00001
3 -0.00001 0.00001 2.96749
ion 25
1 2.67065 -0.00000 -0.00000
2 -0.00000 2.67050 0.00001
3 0.00001 -0.00000 2.61187
ion 26
1 2.66775 0.00000 -0.00000
2 0.00000 2.66761 -0.00000
3 -0.00000 0.00000 2.64628
ion 27
1 2.66790 -0.00001 0.00000
2 0.00001 2.66775 -0.00001
3 0.00001 0.00001 2.85069
ion 28
1 2.68588 0.00001 -0.00000
2 0.00000 2.68572 -0.00001
3 0.00000 -0.00000 2.96749
ion 29
1 2.67066 0.00000 0.00001
2 0.00000 2.67048 0.00002
3 -0.00000 0.00001 2.61184
ion 30
1 2.66774 -0.00000 -0.00000
2 0.00000 2.66760 0.00000
3 -0.00002 -0.00000 2.64629
ion 31
1 2.66790 0.00000 0.00000
2 -0.00000 2.66775 -0.00001
3 0.00000 0.00001 2.85069
ion 32
1 2.68588 0.00001 -0.00000
2 0.00000 2.68571 -0.00001
3 -0.00000 -0.00001 2.96749
ion 33
1 2.67065 0.00000 -0.00000
2 -0.00001 2.67049 0.00001
3 -0.00000 0.00001 2.61185
ion 34
1 2.66775 -0.00001 -0.00000
2 -0.00001 2.66760 -0.00001
3 -0.00002 0.00001 2.64627
ion 35
1 2.66790 -0.00001 0.00000
2 0.00001 2.66774 0.00002
3 0.00000 0.00000 2.85070
ion 36
1 2.68589 0.00001 -0.00000
2 0.00000 2.68571 -0.00001
3 0.00000 -0.00000 2.96749
ion 37
1 2.67065 -0.00001 0.00001
2 0.00000 2.67050 0.00001
3 -0.00000 0.00000 2.61185
ion 38
1 2.66774 -0.00000 0.00001
2 -0.00001 2.66761 -0.00001
3 0.00000 0.00001 2.64627
ion 39
1 2.66788 -0.00000 0.00001
2 -0.00000 2.66774 0.00001
3 -0.00001 0.00002 2.85071
ion 40
1 2.68589 0.00001 -0.00002
2 -0.00000 2.68569 -0.00002
3 -0.00001 -0.00000 2.96749
ion 41
1 2.67066 0.00001 0.00001
2 0.00000 2.67049 0.00001
3 -0.00001 0.00001 2.61185
ion 42
1 2.66773 -0.00001 0.00000
2 -0.00001 2.66762 -0.00001
3 -0.00001 0.00001 2.64629
ion 43
1 2.66789 0.00001 -0.00001
2 -0.00000 2.66774 0.00000
3 -0.00001 0.00001 2.85070
ion 44
1 2.68588 -0.00001 -0.00000
2 -0.00002 2.68570 -0.00001
3 -0.00001 0.00000 2.96749
ion 45
1 2.67066 0.00001 -0.00000
2 0.00000 2.67050 0.00002
3 -0.00000 -0.00001 2.61186
ion 46
1 2.66774 -0.00000 -0.00001
2 0.00001 2.66761 -0.00001
3 0.00001 0.00001 2.64627
ion 47
1 2.66790 0.00000 -0.00000
2 0.00000 2.66775 0.00000
3 -0.00001 0.00001 2.85070
ion 48
1 2.68589 -0.00001 -0.00001
2 -0.00001 2.68571 -0.00002
3 -0.00001 -0.00000 2.96749
ion 49
1 2.67065 0.00000 0.00001
2 -0.00001 2.67050 0.00001
3 -0.00001 -0.00001 2.61187
ion 50
1 2.66774 0.00000 -0.00001
2 0.00000 2.66761 -0.00001
3 0.00000 0.00001 2.64629
ion 51
1 2.66789 -0.00000 0.00000
2 0.00000 2.66775 -0.00000
3 0.00001 0.00000 2.85069
ion 52
1 2.68588 0.00000 0.00000
2 -0.00001 2.68572 -0.00001
3 0.00000 0.00001 2.96749
ion 53
1 2.67065 0.00000 0.00001
2 -0.00001 2.67048 0.00001
3 -0.00000 -0.00000 2.61185
ion 54
1 2.66774 -0.00000 -0.00001
2 0.00001 2.66761 -0.00001
3 -0.00001 -0.00000 2.64628
ion 55
1 2.66790 0.00001 0.00001
2 0.00001 2.66774 -0.00000
3 -0.00001 0.00001 2.85069
ion 56
1 2.68588 0.00000 0.00000
2 -0.00001 2.68571 -0.00000
3 -0.00000 0.00000 2.96749
ion 57
1 2.67065 -0.00001 0.00001
2 0.00000 2.67049 0.00000
3 -0.00001 -0.00001 2.61185
ion 58
1 2.66775 -0.00000 0.00000
2 0.00000 2.66761 -0.00001
3 -0.00000 0.00002 2.64628
ion 59
1 2.66790 -0.00000 0.00000
2 0.00000 2.66774 -0.00000
3 0.00000 0.00001 2.85069
ion 60
1 2.68589 -0.00001 -0.00001
2 0.00001 2.68571 -0.00001
3 0.00001 -0.00000 2.96749
ion 61
1 2.67065 0.00001 -0.00001
2 0.00001 2.67050 0.00000
3 -0.00000 -0.00000 2.61186
ion 62
1 2.66774 -0.00001 -0.00000
2 -0.00001 2.66762 -0.00000
3 -0.00001 0.00001 2.64627
ion 63
1 2.66790 -0.00001 -0.00000
2 -0.00000 2.66775 -0.00000
3 -0.00000 0.00001 2.85069
ion 64
1 2.68588 -0.00001 -0.00000
2 0.00001 2.68570 -0.00001
3 -0.00000 -0.00000 2.96749
ion 65
1 -2.70758 0.00002 -0.00002
2 -0.00000 -2.70749 -0.00002
3 0.00001 0.00000 -2.76912
ion 66
1 -2.68321 -0.00002 0.00001
2 -0.00002 -2.68301 0.00001
3 -0.00000 -0.00005 -2.69689
ion 67
1 -2.65370 0.00001 0.00002
2 -0.00002 -2.65352 0.00001
3 0.00001 -0.00001 -2.78933
ion 68
1 -2.64767 0.00002 0.00001
2 -0.00000 -2.64755 -0.00000
3 0.00000 0.00001 -2.82095
ion 69
1 -2.70759 0.00002 0.00001
2 0.00003 -2.70747 0.00002
3 -0.00001 -0.00004 -2.76916
ion 70
1 -2.68319 -0.00000 -0.00000
2 -0.00000 -2.68301 0.00001
3 -0.00000 -0.00002 -2.69692
ion 71
1 -2.65371 0.00001 0.00001
2 0.00001 -2.65350 0.00000
3 -0.00000 -0.00002 -2.78928
ion 72
1 -2.64769 0.00000 -0.00000
2 0.00000 -2.64756 -0.00001
3 0.00000 0.00002 -2.82099
ion 73
1 -2.70758 0.00000 -0.00000
2 0.00001 -2.70746 0.00002
3 0.00001 -0.00003 -2.76914
ion 74
1 -2.68319 0.00001 -0.00000
2 0.00000 -2.68300 0.00001
3 0.00002 -0.00001 -2.69691
ion 75
1 -2.65372 -0.00002 0.00001
2 -0.00001 -2.65354 -0.00002
3 0.00000 0.00003 -2.78934
ion 76
1 -2.64767 -0.00001 -0.00000
2 0.00001 -2.64755 0.00001
3 -0.00001 0.00001 -2.82093
ion 77
1 -2.70760 0.00000 0.00001
2 -0.00002 -2.70750 -0.00000
3 -0.00000 0.00000 -2.76914
ion 78
1 -2.68319 -0.00002 -0.00002
2 0.00001 -2.68299 -0.00000
3 0.00003 0.00001 -2.69693
ion 79
1 -2.65372 -0.00003 -0.00000
2 -0.00002 -2.65355 0.00001
3 0.00003 -0.00001 -2.78932
ion 80
1 -2.64767 0.00001 -0.00000
2 -0.00000 -2.64754 0.00001
3 -0.00000 -0.00001 -2.82097
ion 81
1 -2.70758 -0.00000 0.00001
2 0.00000 -2.70748 0.00001
3 -0.00002 -0.00002 -2.76912
ion 82
1 -2.68320 -0.00001 0.00001
2 -0.00001 -2.68300 0.00002
3 0.00002 -0.00001 -2.69692
ion 83
1 -2.65372 -0.00000 -0.00001
2 -0.00000 -2.65353 -0.00000
3 0.00002 0.00000 -2.78930
ion 84
1 -2.64767 0.00002 -0.00002
2 0.00001 -2.64753 -0.00000
3 -0.00002 0.00000 -2.82095
ion 85
1 -2.70758 -0.00001 -0.00001
2 -0.00001 -2.70747 0.00003
3 0.00003 -0.00000 -2.76911
ion 86
1 -2.68322 0.00000 -0.00001
2 0.00001 -2.68300 0.00001
3 -0.00001 -0.00003 -2.69689
ion 87
1 -2.65371 -0.00001 0.00000
2 -0.00001 -2.65354 -0.00002
3 -0.00001 0.00002 -2.78935
ion 88
1 -2.64765 -0.00001 0.00002
2 0.00001 -2.64754 -0.00001
3 -0.00003 0.00001 -2.82095
ion 89
1 -2.70759 -0.00001 0.00001
2 0.00001 -2.70747 0.00003
3 0.00003 -0.00002 -2.76913
ion 90
1 -2.68320 0.00000 -0.00001
2 -0.00001 -2.68301 0.00000
3 -0.00003 0.00000 -2.69691
ion 91
1 -2.65369 -0.00001 0.00001
2 0.00001 -2.65351 0.00000
3 0.00003 -0.00000 -2.78930
ion 92
1 -2.64768 -0.00001 0.00001
2 0.00002 -2.64754 0.00002
3 0.00002 0.00004 -2.82096
ion 93
1 -2.70758 0.00002 0.00001
2 0.00001 -2.70746 0.00001
3 0.00000 0.00001 -2.76914
ion 94
1 -2.68319 -0.00001 0.00001
2 -0.00001 -2.68300 0.00001
3 -0.00003 -0.00002 -2.69690
ion 95
1 -2.65371 -0.00000 0.00002
2 -0.00001 -2.65353 0.00000
3 0.00001 -0.00000 -2.78932
ion 96
1 -2.64767 0.00001 -0.00001
2 0.00002 -2.64754 0.00001
3 0.00002 0.00001 -2.82096
ion 97
1 -2.70760 -0.00001 -0.00000
2 -0.00000 -2.70748 0.00001
3 0.00001 -0.00004 -2.76918
ion 98
1 -2.68319 0.00000 -0.00001
2 -0.00000 -2.68301 -0.00002
3 -0.00000 0.00001 -2.69692
ion 99
1 -2.65371 -0.00002 -0.00001
2 -0.00000 -2.65356 -0.00001
3 0.00000 0.00002 -2.78931
ion 100
1 -2.64768 -0.00003 0.00003
2 0.00001 -2.64755 0.00003
3 0.00001 0.00001 -2.82095
ion 101
1 -2.70757 0.00001 -0.00000
2 -0.00002 -2.70749 -0.00002
3 -0.00001 -0.00002 -2.76914
ion 102
1 -2.68319 0.00001 0.00001
2 0.00000 -2.68298 0.00000
3 0.00001 0.00002 -2.69691
ion 103
1 -2.65373 -0.00002 0.00002
2 -0.00001 -2.65355 0.00000
3 0.00002 -0.00001 -2.78929
ion 104
1 -2.64769 0.00001 -0.00001
2 0.00001 -2.64757 0.00000
3 0.00001 -0.00002 -2.82095
ion 105
1 -2.70759 0.00003 0.00000
2 -0.00001 -2.70748 -0.00001
3 -0.00001 0.00000 -2.76915
ion 106
1 -2.68320 0.00000 0.00000
2 -0.00001 -2.68300 0.00002
3 0.00000 -0.00003 -2.69689
ion 107
1 -2.65372 0.00001 0.00001
2 -0.00001 -2.65352 0.00001
3 -0.00001 -0.00001 -2.78932
ion 108
1 -2.64767 0.00003 0.00000
2 -0.00002 -2.64757 -0.00002
3 -0.00000 -0.00002 -2.82097
ion 109
1 -2.70758 0.00000 -0.00002
2 0.00001 -2.70747 0.00001
3 0.00002 -0.00002 -2.76912
ion 110
1 -2.68321 0.00001 -0.00000
2 0.00001 -2.68301 -0.00001
3 0.00002 -0.00003 -2.69693
ion 111
1 -2.65370 -0.00001 0.00000
2 0.00001 -2.65352 0.00000
3 -0.00002 0.00001 -2.78931
ion 112
1 -2.64766 -0.00001 0.00000
2 -0.00001 -2.64756 -0.00001
3 -0.00001 0.00002 -2.82095
ion 113
1 -2.70759 0.00002 0.00000
2 0.00001 -2.70746 0.00002
3 -0.00000 -0.00002 -2.76911
ion 114
1 -2.68321 0.00001 -0.00001
2 -0.00000 -2.68299 0.00001
3 -0.00000 -0.00002 -2.69691
ion 115
1 -2.65370 -0.00001 0.00000
2 0.00002 -2.65349 -0.00002
3 0.00003 0.00001 -2.78931
ion 116
1 -2.64767 0.00002 -0.00001
2 0.00000 -2.64755 -0.00000
3 -0.00000 0.00002 -2.82095
ion 117
1 -2.70759 0.00002 -0.00002
2 0.00002 -2.70749 -0.00000
3 0.00002 -0.00000 -2.76913
ion 118
1 -2.68321 -0.00001 0.00000
2 -0.00001 -2.68300 0.00001
3 0.00001 -0.00002 -2.69692
ion 119
1 -2.65371 -0.00000 -0.00000
2 -0.00001 -2.65353 -0.00002
3 -0.00000 0.00003 -2.78934
ion 120
1 -2.64767 0.00001 -0.00001
2 -0.00001 -2.64755 0.00001
3 0.00001 0.00001 -2.82096
ion 121
1 -2.70758 -0.00000 -0.00001
2 -0.00000 -2.70748 0.00001
3 0.00002 -0.00005 -2.76912
ion 122
1 -2.68320 -0.00001 0.00000
2 0.00001 -2.68299 -0.00000
3 -0.00000 0.00001 -2.69690
ion 123
1 -2.65373 -0.00001 -0.00000
2 -0.00002 -2.65354 -0.00001
3 0.00002 -0.00000 -2.78934
ion 124
1 -2.64768 0.00000 -0.00001
2 0.00002 -2.64754 -0.00002
3 0.00002 0.00003 -2.82098
ion 125
1 -2.70761 0.00000 0.00001
2 -0.00000 -2.70746 0.00001
3 -0.00000 -0.00003 -2.76914
ion 126
1 -2.68321 0.00000 -0.00001
2 -0.00002 -2.68299 0.00001
3 -0.00001 -0.00002 -2.69690
ion 127
1 -2.65371 -0.00000 0.00000
2 -0.00001 -2.65354 -0.00003
3 0.00000 0.00000 -2.78932
ion 128
1 -2.64767 0.00001 0.00003
2 0.00001 -2.64754 0.00001
3 -0.00001 0.00002 -2.82096
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 11327.7734: real time 11379.9542
4ORBIT: cpu time 0.0000: real time 0.0000
total amount of memory used by VASP MPI-rank0 233942. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 93358. kBytes
fftplans : 6383. kBytes
grid : 24330. kBytes
one-center: 393. kBytes
wavefun : 79478. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 11342.961
User time (sec): 11332.875
System time (sec): 10.086
Elapsed time (sec): 11395.575
Maximum memory used (kb): 676408.
Average memory used (kb): N/A
Minor page faults: 2439601
Major page faults: 3
Voluntary context switches: 10700
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