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ufo/test/raman-extract/0/115/-/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 23:15:38
running 28 mpi-ranks, on 1 nodes
distrk: each k-point on 28 cores, 1 groups
distr: one band on NCORE= 1 cores, 28 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 0.249- 71 1.89 67 1.89 83 1.89 65 1.89 7 3.07 3 3.07 19 3.07 8 3.08
4 3.08 20 3.08 13 3.09 29 3.09 21 3.09 5 3.09 17 3.09 49 3.09
2 0.125 0.417 0.751- 76 1.90 92 1.90 72 1.90 66 1.91 6 3.09 14 3.09 22 3.09 30 3.09
18 3.09 50 3.09 11 3.10 27 3.10 7 3.10 12 3.12 28 3.12 8 3.12
3 0.000 1.000 0.002- 67 1.88 74 1.89 122 1.89 70 1.89 13 3.07 1 3.07 49 3.07 7 3.09
55 3.09 15 3.09 63 3.09 19 3.09 51 3.09 58 3.10 10 3.10 6 3.10
4 0.000 1.000 0.498- 77 1.89 65 1.89 113 1.89 68 1.91 13 3.08 1 3.08 49 3.08 16 3.09
64 3.09 56 3.09 8 3.09 20 3.09 52 3.09 58 3.12 10 3.12 6 3.12
5 0.000 0.333 0.249- 75 1.89 71 1.89 119 1.89 69 1.89 11 3.07 7 3.07 55 3.07 12 3.08
8 3.08 56 3.08 9 3.09 57 3.09 49 3.09 1 3.09 53 3.09 21 3.09
6 0.000 0.167 0.751- 72 1.90 120 1.90 68 1.90 70 1.91 2 3.09 10 3.09 50 3.09 58 3.09
54 3.09 22 3.09 55 3.10 7 3.10 3 3.10 56 3.12 8 3.12 4 3.12
7 0.125 0.250 0.002- 71 1.88 70 1.89 86 1.89 66 1.89 1 3.07 5 3.07 21 3.07 19 3.09
3 3.09 11 3.09 27 3.09 23 3.09 55 3.09 22 3.10 6 3.10 2 3.10
8 0.125 0.250 0.498- 65 1.89 69 1.89 85 1.89 72 1.91 1 3.08 5 3.08 21 3.08 12 3.09
28 3.09 4 3.09 20 3.09 24 3.09 56 3.09 22 3.12 6 3.12 2 3.12
9 0.125 0.583 0.249- 79 1.89 75 1.89 91 1.89 73 1.89 15 3.07 11 3.07 27 3.07 16 3.08
12 3.08 28 3.08 21 3.09 5 3.09 13 3.09 29 3.09 25 3.09 57 3.09
10 0.125 0.917 0.751- 68 1.90 84 1.90 80 1.90 74 1.91 6 3.09 14 3.09 22 3.09 30 3.09
26 3.09 58 3.09 3 3.10 19 3.10 15 3.10 4 3.12 20 3.12 16 3.12
11 0.000 0.500 0.002- 75 1.88 66 1.89 114 1.89 78 1.89 5 3.07 9 3.07 57 3.07 15 3.09
55 3.09 7 3.09 63 3.09 59 3.09 27 3.09 2 3.10 50 3.10 14 3.10
12 0.000 0.500 0.498- 73 1.89 121 1.89 69 1.89 76 1.91 5 3.08 9 3.08 57 3.08 16 3.09
56 3.09 8 3.09 64 3.09 60 3.09 28 3.09 2 3.12 50 3.12 14 3.12
13 0.000 0.833 0.249- 67 1.89 79 1.89 127 1.89 77 1.89 3 3.07 15 3.07 63 3.07 4 3.08
16 3.08 64 3.08 1 3.09 49 3.09 9 3.09 57 3.09 29 3.09 61 3.09
14 0.000 0.667 0.751- 80 1.90 128 1.90 76 1.90 78 1.91 2 3.09 10 3.09 50 3.09 58 3.09
30 3.09 62 3.09 15 3.10 63 3.10 11 3.10 16 3.12 64 3.12 12 3.12
15 0.125 0.750 0.002- 79 1.88 78 1.89 94 1.89 74 1.89 9 3.07 13 3.07 29 3.07 27 3.09
11 3.09 3 3.09 19 3.09 31 3.09 63 3.09 14 3.10 30 3.10 10 3.10
16 0.125 0.750 0.498- 77 1.89 93 1.89 73 1.89 80 1.91 9 3.08 13 3.08 29 3.08 20 3.09
4 3.09 28 3.09 12 3.09 32 3.09 64 3.09 14 3.12 30 3.12 10 3.12
17 0.375 0.083 0.249- 87 1.89 83 1.89 99 1.89 81 1.89 23 3.07 19 3.07 35 3.07 24 3.08
20 3.08 36 3.08 29 3.09 45 3.09 37 3.09 21 3.09 1 3.09 33 3.09
18 0.375 0.417 0.751- 92 1.90 108 1.90 88 1.90 82 1.91 22 3.09 30 3.09 38 3.09 46 3.09
2 3.09 34 3.09 43 3.10 27 3.10 23 3.10 44 3.12 28 3.12 24 3.12
19 0.250 1.000 0.002- 83 1.88 74 1.89 90 1.89 86 1.89 29 3.07 17 3.07 1 3.07 23 3.09
7 3.09 15 3.09 31 3.09 3 3.09 35 3.09 26 3.10 10 3.10 22 3.10
20 0.250 1.000 0.498- 93 1.89 81 1.89 65 1.89 84 1.91 29 3.08 17 3.08 1 3.08 16 3.09
32 3.09 8 3.09 24 3.09 4 3.09 36 3.09 26 3.12 10 3.12 22 3.12
21 0.250 0.333 0.249- 91 1.89 87 1.89 71 1.89 85 1.89 27 3.07 23 3.07 7 3.07 28 3.08
8 3.08 24 3.08 9 3.09 25 3.09 17 3.09 1 3.09 5 3.09 37 3.09
22 0.250 0.167 0.751- 72 1.90 88 1.90 84 1.90 86 1.91 2 3.09 10 3.09 18 3.09 26 3.09
6 3.09 38 3.09 7 3.10 23 3.10 19 3.10 8 3.12 24 3.12 20 3.12
23 0.375 0.250 0.002- 87 1.88 86 1.89 102 1.89 82 1.89 17 3.07 21 3.07 37 3.07 35 3.09
19 3.09 27 3.09 43 3.09 39 3.09 7 3.09 22 3.10 38 3.10 18 3.10
24 0.375 0.250 0.498- 81 1.89 85 1.89 101 1.89 88 1.91 17 3.08 21 3.08 37 3.08 28 3.09
44 3.09 20 3.09 36 3.09 40 3.09 8 3.09 22 3.12 38 3.12 18 3.12
25 0.375 0.583 0.249- 95 1.89 91 1.89 107 1.89 89 1.89 31 3.07 27 3.07 43 3.07 32 3.08
28 3.08 44 3.08 37 3.09 21 3.09 29 3.09 45 3.09 41 3.09 9 3.09
26 0.375 0.917 0.751- 84 1.90 100 1.90 96 1.90 90 1.91 22 3.09 30 3.09 38 3.09 46 3.09
42 3.09 10 3.09 35 3.10 19 3.10 31 3.10 36 3.12 20 3.12 32 3.12
27 0.250 0.500 0.002- 91 1.88 82 1.89 66 1.89 94 1.89 21 3.07 9 3.07 25 3.07 7 3.09
23 3.09 15 3.09 31 3.09 11 3.09 43 3.09 18 3.10 2 3.10 30 3.10
28 0.250 0.500 0.498- 73 1.89 89 1.89 85 1.89 92 1.91 21 3.08 9 3.08 25 3.08 8 3.09
24 3.09 16 3.09 32 3.09 12 3.09 44 3.09 18 3.12 2 3.12 30 3.12
29 0.250 0.833 0.249- 83 1.89 79 1.89 95 1.89 93 1.89 19 3.07 15 3.07 31 3.07 20 3.08
16 3.08 32 3.08 1 3.09 17 3.09 9 3.09 25 3.09 13 3.09 45 3.09
30 0.250 0.667 0.751- 80 1.90 96 1.90 92 1.90 94 1.91 2 3.09 10 3.09 18 3.09 26 3.09
14 3.09 46 3.09 31 3.10 15 3.10 27 3.10 32 3.12 16 3.12 28 3.12
31 0.375 0.750 0.002- 95 1.88 94 1.89 110 1.89 90 1.89 25 3.07 29 3.07 45 3.07 43 3.09
27 3.09 19 3.09 35 3.09 15 3.09 47 3.09 46 3.10 30 3.10 26 3.10
32 0.375 0.750 0.498- 93 1.89 109 1.89 89 1.89 96 1.91 25 3.08 29 3.08 45 3.08 36 3.09
20 3.09 44 3.09 28 3.09 16 3.09 48 3.09 46 3.12 30 3.12 26 3.12
33 0.625 0.083 0.249- 103 1.89 99 1.89 115 1.89 97 1.89 39 3.07 35 3.07 51 3.07 40 3.08
36 3.08 52 3.08 45 3.09 61 3.09 53 3.09 37 3.09 17 3.09 49 3.09
34 0.625 0.417 0.751- 108 1.90 124 1.90 104 1.90 98 1.91 38 3.09 46 3.09 54 3.09 62 3.09
18 3.09 50 3.09 59 3.10 43 3.10 39 3.10 60 3.12 44 3.12 40 3.12
35 0.500 1.000 0.002- 99 1.88 90 1.89 106 1.89 102 1.89 45 3.07 33 3.07 17 3.07 39 3.09
23 3.09 31 3.09 47 3.09 19 3.09 51 3.09 42 3.10 26 3.10 38 3.10
36 0.500 1.000 0.498- 109 1.89 97 1.89 81 1.89 100 1.91 45 3.08 33 3.08 17 3.08 32 3.09
48 3.09 24 3.09 40 3.09 20 3.09 52 3.09 42 3.12 26 3.12 38 3.12
37 0.500 0.333 0.249- 107 1.89 103 1.89 87 1.89 101 1.89 43 3.07 39 3.07 23 3.07 44 3.08
24 3.08 40 3.08 25 3.09 41 3.09 33 3.09 17 3.09 21 3.09 53 3.09
38 0.500 0.167 0.751- 88 1.90 104 1.90 100 1.90 102 1.91 18 3.09 26 3.09 34 3.09 42 3.09
22 3.09 54 3.09 23 3.10 39 3.10 35 3.10 24 3.12 40 3.12 36 3.12
39 0.625 0.250 0.002- 103 1.88 102 1.89 118 1.89 98 1.89 33 3.07 37 3.07 53 3.07 51 3.09
35 3.09 43 3.09 59 3.09 55 3.09 23 3.09 38 3.10 54 3.10 34 3.10
40 0.625 0.250 0.498- 97 1.89 101 1.89 117 1.89 104 1.91 33 3.08 37 3.08 53 3.08 44 3.09
60 3.09 36 3.09 52 3.09 56 3.09 24 3.09 38 3.12 54 3.12 34 3.12
41 0.625 0.583 0.249- 111 1.89 107 1.89 123 1.89 105 1.89 47 3.07 43 3.07 59 3.07 48 3.08
44 3.08 60 3.08 53 3.09 37 3.09 45 3.09 61 3.09 57 3.09 25 3.09
42 0.625 0.917 0.751- 100 1.90 116 1.90 112 1.90 106 1.91 38 3.09 46 3.09 54 3.09 62 3.09
58 3.09 26 3.09 51 3.10 35 3.10 47 3.10 52 3.12 36 3.12 48 3.12
43 0.500 0.500 0.002- 107 1.88 98 1.89 82 1.89 110 1.89 37 3.07 25 3.07 41 3.07 23 3.09
39 3.09 31 3.09 47 3.09 27 3.09 59 3.09 34 3.10 18 3.10 46 3.10
44 0.500 0.500 0.498- 89 1.89 105 1.89 101 1.89 108 1.91 37 3.08 25 3.08 41 3.08 24 3.09
40 3.09 32 3.09 48 3.09 28 3.09 60 3.09 34 3.12 18 3.12 46 3.12
45 0.500 0.833 0.249- 99 1.89 95 1.89 111 1.89 109 1.89 35 3.07 31 3.07 47 3.07 36 3.08
32 3.08 48 3.08 17 3.09 33 3.09 25 3.09 41 3.09 29 3.09 61 3.09
46 0.500 0.667 0.751- 96 1.90 112 1.90 108 1.90 110 1.91 18 3.09 26 3.09 34 3.09 42 3.09
30 3.09 62 3.09 47 3.10 31 3.10 43 3.10 48 3.12 32 3.12 44 3.12
47 0.625 0.750 0.002- 111 1.88 110 1.89 126 1.89 106 1.89 41 3.07 45 3.07 61 3.07 59 3.09
43 3.09 35 3.09 51 3.09 31 3.09 63 3.09 62 3.10 46 3.10 42 3.10
48 0.625 0.750 0.498- 109 1.89 125 1.89 105 1.89 112 1.91 41 3.08 45 3.08 61 3.08 52 3.09
36 3.09 60 3.09 44 3.09 32 3.09 64 3.09 62 3.12 46 3.12 42 3.12
49 0.875 0.083 0.249- 119 1.89 115 1.89 67 1.89 113 1.89 55 3.07 51 3.07 3 3.07 56 3.08
4 3.08 52 3.08 13 3.09 61 3.09 53 3.09 5 3.09 1 3.09 33 3.09
50 0.875 0.417 0.751- 76 1.90 124 1.90 120 1.90 114 1.91 6 3.09 14 3.09 54 3.09 62 3.09
2 3.09 34 3.09 59 3.10 11 3.10 55 3.10 60 3.12 12 3.12 56 3.12
51 0.750 1.000 0.002- 115 1.88 106 1.89 122 1.89 118 1.89 61 3.07 49 3.07 33 3.07 55 3.09
39 3.09 47 3.09 63 3.09 3 3.09 35 3.09 42 3.10 58 3.10 54 3.10
52 0.750 1.000 0.498- 125 1.89 113 1.89 97 1.89 116 1.91 61 3.08 49 3.08 33 3.08 48 3.09
64 3.09 40 3.09 56 3.09 4 3.09 36 3.09 42 3.12 58 3.12 54 3.12
53 0.750 0.333 0.249- 123 1.89 119 1.89 103 1.89 117 1.89 59 3.07 55 3.07 39 3.07 60 3.08
40 3.08 56 3.08 41 3.09 57 3.09 49 3.09 33 3.09 37 3.09 5 3.09
54 0.750 0.167 0.751- 104 1.90 120 1.90 116 1.90 118 1.91 34 3.09 42 3.09 50 3.09 58 3.09
38 3.09 6 3.09 55 3.10 39 3.10 51 3.10 56 3.12 40 3.12 52 3.12
55 0.875 0.250 0.002- 119 1.88 118 1.89 70 1.89 114 1.89 49 3.07 5 3.07 53 3.07 51 3.09
3 3.09 11 3.09 59 3.09 7 3.09 39 3.09 54 3.10 6 3.10 50 3.10
56 0.875 0.250 0.498- 113 1.89 69 1.89 117 1.89 120 1.91 49 3.08 5 3.08 53 3.08 12 3.09
60 3.09 4 3.09 52 3.09 8 3.09 40 3.09 54 3.12 6 3.12 50 3.12
57 0.875 0.583 0.249- 127 1.89 123 1.89 75 1.89 121 1.89 63 3.07 59 3.07 11 3.07 64 3.08
12 3.08 60 3.08 13 3.09 61 3.09 53 3.09 5 3.09 9 3.09 41 3.09
58 0.875 0.917 0.751- 68 1.90 116 1.90 128 1.90 122 1.91 6 3.09 14 3.09 54 3.09 62 3.09
10 3.09 42 3.09 3 3.10 51 3.10 63 3.10 52 3.12 4 3.12 64 3.12
59 0.750 0.500 0.002- 123 1.88 114 1.89 98 1.89 126 1.89 53 3.07 41 3.07 57 3.07 39 3.09
55 3.09 47 3.09 63 3.09 43 3.09 11 3.09 34 3.10 50 3.10 62 3.10
60 0.750 0.500 0.498- 105 1.89 121 1.89 117 1.89 124 1.91 53 3.08 41 3.08 57 3.08 40 3.09
56 3.09 48 3.09 64 3.09 44 3.09 12 3.09 34 3.12 50 3.12 62 3.12
61 0.750 0.833 0.249- 115 1.89 111 1.89 127 1.89 125 1.89 51 3.07 47 3.07 63 3.07 52 3.08
48 3.08 64 3.08 33 3.09 49 3.09 41 3.09 57 3.09 13 3.09 45 3.09
62 0.750 0.667 0.751- 112 1.90 128 1.90 124 1.90 126 1.91 34 3.09 42 3.09 50 3.09 58 3.09
14 3.09 46 3.09 47 3.10 63 3.10 59 3.10 48 3.12 64 3.12 60 3.12
63 0.875 0.750 0.002- 127 1.88 126 1.89 78 1.89 122 1.89 57 3.07 13 3.07 61 3.07 59 3.09
11 3.09 51 3.09 3 3.09 15 3.09 47 3.09 14 3.10 62 3.10 58 3.10
64 0.875 0.750 0.498- 77 1.89 125 1.89 121 1.89 128 1.91 57 3.08 13 3.08 61 3.08 4 3.09
52 3.09 60 3.09 12 3.09 16 3.09 48 3.09 14 3.12 62 3.12 58 3.12
65 0.125 0.083 0.436- 8 1.89 4 1.89 20 1.89 1 1.89
66 0.125 0.417 0.940- 11 1.89 27 1.89 7 1.89 2 1.91
67 0.000 0.000 0.188- 3 1.88 13 1.89 1 1.89 49 1.89
68 0.000 0.000 0.687- 10 1.90 58 1.90 6 1.90 4 1.91
69 0.000 0.333 0.436- 8 1.89 56 1.89 12 1.89 5 1.89
70 0.000 0.167 0.940- 3 1.89 7 1.89 55 1.89 6 1.91
71 0.125 0.250 0.188- 7 1.88 1 1.89 5 1.89 21 1.89
72 0.125 0.250 0.687- 6 1.90 22 1.90 2 1.90 8 1.91
73 0.125 0.583 0.436- 12 1.89 28 1.89 16 1.89 9 1.89
74 0.125 0.917 0.940- 3 1.89 19 1.89 15 1.89 10 1.91
75 0.000 0.500 0.188- 11 1.88 5 1.89 9 1.89 57 1.89
76 0.000 0.500 0.687- 2 1.90 50 1.90 14 1.90 12 1.91
77 0.000 0.833 0.436- 4 1.89 16 1.89 64 1.89 13 1.89
78 0.000 0.667 0.940- 15 1.89 63 1.89 11 1.89 14 1.91
79 0.125 0.750 0.188- 15 1.88 9 1.89 13 1.89 29 1.89
80 0.125 0.750 0.687- 14 1.90 30 1.90 10 1.90 16 1.91
81 0.375 0.083 0.436- 24 1.89 20 1.89 36 1.89 17 1.89
82 0.375 0.417 0.940- 27 1.89 43 1.89 23 1.89 18 1.91
83 0.250 0.000 0.188- 19 1.88 29 1.89 1 1.89 17 1.89
84 0.250 0.000 0.687- 10 1.90 26 1.90 22 1.90 20 1.91
85 0.250 0.333 0.436- 8 1.89 24 1.89 28 1.89 21 1.89
86 0.250 0.167 0.940- 19 1.89 7 1.89 23 1.89 22 1.91
87 0.375 0.250 0.188- 23 1.88 17 1.89 21 1.89 37 1.89
88 0.375 0.250 0.687- 22 1.90 38 1.90 18 1.90 24 1.91
89 0.375 0.583 0.436- 28 1.89 44 1.89 32 1.89 25 1.89
90 0.375 0.917 0.940- 19 1.89 35 1.89 31 1.89 26 1.91
91 0.250 0.500 0.188- 27 1.88 21 1.89 25 1.89 9 1.89
92 0.250 0.500 0.687- 2 1.90 18 1.90 30 1.90 28 1.91
93 0.250 0.833 0.436- 20 1.89 16 1.89 32 1.89 29 1.89
94 0.250 0.667 0.940- 15 1.89 31 1.89 27 1.89 30 1.91
95 0.375 0.750 0.188- 31 1.88 25 1.89 29 1.89 45 1.89
96 0.375 0.750 0.687- 30 1.90 46 1.90 26 1.90 32 1.91
97 0.625 0.083 0.436- 40 1.89 36 1.89 52 1.89 33 1.89
98 0.625 0.417 0.940- 43 1.89 59 1.89 39 1.89 34 1.91
99 0.500 0.000 0.188- 35 1.88 45 1.89 17 1.89 33 1.89
100 0.500 0.000 0.687- 26 1.90 42 1.90 38 1.90 36 1.91
101 0.500 0.333 0.436- 24 1.89 40 1.89 44 1.89 37 1.89
102 0.500 0.167 0.940- 35 1.89 23 1.89 39 1.89 38 1.91
103 0.625 0.250 0.188- 39 1.88 33 1.89 37 1.89 53 1.89
104 0.625 0.250 0.687- 38 1.90 54 1.90 34 1.90 40 1.91
105 0.625 0.583 0.436- 44 1.89 60 1.89 48 1.89 41 1.89
106 0.625 0.917 0.940- 35 1.89 51 1.89 47 1.89 42 1.91
107 0.500 0.500 0.188- 43 1.88 37 1.89 41 1.89 25 1.89
108 0.500 0.500 0.687- 18 1.90 34 1.90 46 1.90 44 1.91
109 0.500 0.833 0.436- 36 1.89 32 1.89 48 1.89 45 1.89
110 0.500 0.667 0.940- 31 1.89 47 1.89 43 1.89 46 1.91
111 0.625 0.750 0.188- 47 1.88 41 1.89 45 1.89 61 1.89
112 0.625 0.750 0.687- 46 1.90 62 1.90 42 1.90 48 1.91
113 0.875 0.083 0.436- 56 1.89 52 1.89 4 1.89 49 1.89
114 0.875 0.417 0.940- 11 1.89 59 1.89 55 1.89 50 1.91
115 0.750 0.000 0.188- 51 1.88 61 1.89 33 1.89 49 1.89
116 0.750 0.000 0.687- 42 1.90 58 1.90 54 1.90 52 1.91
117 0.750 0.333 0.436- 40 1.89 56 1.89 60 1.89 53 1.89
118 0.750 0.167 0.940- 51 1.89 39 1.89 55 1.89 54 1.91
119 0.875 0.250 0.188- 55 1.88 49 1.89 53 1.89 5 1.89
120 0.875 0.250 0.687- 6 1.90 54 1.90 50 1.90 56 1.91
121 0.875 0.583 0.436- 12 1.89 60 1.89 64 1.89 57 1.89
122 0.875 0.917 0.940- 3 1.89 51 1.89 63 1.89 58 1.91
123 0.750 0.500 0.188- 59 1.88 53 1.89 57 1.89 41 1.89
124 0.750 0.500 0.687- 34 1.90 50 1.90 62 1.90 60 1.91
125 0.750 0.833 0.436- 52 1.89 48 1.89 64 1.89 61 1.89
126 0.750 0.667 0.940- 47 1.89 63 1.89 59 1.89 62 1.91
127 0.875 0.750 0.188- 63 1.88 57 1.89 61 1.89 13 1.89
128 0.875 0.750 0.687- 14 1.90 62 1.90 58 1.90 64 1.91
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 0.083333700 0.248947000
0.125000000 0.416667000 0.750863000
0.000000000 0.999999314 0.001826200
0.000000000 0.999999575 0.497870000
0.000000000 0.333334000 0.248947000
0.000000000 0.166667000 0.750863000
0.125000000 0.249999000 0.001826200
0.125000000 0.250000000 0.497870000
0.125000000 0.583334000 0.248947000
0.125000000 0.916667000 0.750863000
0.000000000 0.499999000 0.001826200
0.000000000 0.500000000 0.497870000
0.000000000 0.833334000 0.248947000
0.000000000 0.666667000 0.750863000
0.125000000 0.749999000 0.001826200
0.125000000 0.750000000 0.497870000
0.375000000 0.083333700 0.248947000
0.375000000 0.416667000 0.750863000
0.250000000 0.999999314 0.001826200
0.250000000 0.999999575 0.497870000
0.250000000 0.333334000 0.248947000
0.250000000 0.166667000 0.750863000
0.375000000 0.249999000 0.001826200
0.375000000 0.250000000 0.497870000
0.375000000 0.583334000 0.248947000
0.375000000 0.916667000 0.750863000
0.250000000 0.499999000 0.001826200
0.250000000 0.500000000 0.497870000
0.250000000 0.833334000 0.248947000
0.250000000 0.666667000 0.750863000
0.375000000 0.749999000 0.001826200
0.375000000 0.750000000 0.497870000
0.625000000 0.083333700 0.248947000
0.625000000 0.416667000 0.750863000
0.500000000 0.999999314 0.001826200
0.500000000 0.999999575 0.497870000
0.500000000 0.333334000 0.248947000
0.500000000 0.166667000 0.750863000
0.625000000 0.249999000 0.001826200
0.625000000 0.250000000 0.497870000
0.625000000 0.583334000 0.248947000
0.625000000 0.916667000 0.750863000
0.500000000 0.499999000 0.001826200
0.500000000 0.500000000 0.497870000
0.500000000 0.833334000 0.248947000
0.500000000 0.666667000 0.750863000
0.625000000 0.749999000 0.001826200
0.625000000 0.750000000 0.497870000
0.875000000 0.083333700 0.248947000
0.875000000 0.416667000 0.750863000
0.750000000 0.999999314 0.001826200
0.750000000 0.999999575 0.497870000
0.750000000 0.333334000 0.248947000
0.750000000 0.166667000 0.750863000
0.875000000 0.249999000 0.001826200
0.875000000 0.250000000 0.497870000
0.875000000 0.583334000 0.248947000
0.875000000 0.916667000 0.750863000
0.750000000 0.499999000 0.001826200
0.750000000 0.500000000 0.497870000
0.750000000 0.833334000 0.248947000
0.750000000 0.666667000 0.750863000
0.875000000 0.749999000 0.001826200
0.875000000 0.750000000 0.497870000
0.125000000 0.083333400 0.436090000
0.125000000 0.416667000 0.939791000
0.000000000 0.000000061 0.187787000
0.000000000 0.000000073 0.686805000
0.000000000 0.333333000 0.436090000
0.000000000 0.166666000 0.939791000
0.125000000 0.250000000 0.187787000
0.125000000 0.250000000 0.686805000
0.125000000 0.583333000 0.436090000
0.125000000 0.916667000 0.939791000
0.000000000 0.500000000 0.187787000
0.000000000 0.500000000 0.686805000
0.000000000 0.833333000 0.436090000
0.000000000 0.666666000 0.939791000
0.125000000 0.750000000 0.187787000
0.125000000 0.750000000 0.686805000
0.375000000 0.083333400 0.436090000
0.375000000 0.416667000 0.939791000
0.250000000 0.000000061 0.187787000
0.250000000 0.000000073 0.686805000
0.250000000 0.333333000 0.436090000
0.250000000 0.166666000 0.939791000
0.375000000 0.250000000 0.187787000
0.375000000 0.250000000 0.686805000
0.375000000 0.583333000 0.436090000
0.375000000 0.916667000 0.939791000
0.250000000 0.500000000 0.187787000
0.250000000 0.500000000 0.686805000
0.250000000 0.833333000 0.436090000
0.250000000 0.666666000 0.939791000
0.375000000 0.750000000 0.187787000
0.375000000 0.750000000 0.686805000
0.625000000 0.083333400 0.436090000
0.625000000 0.416667000 0.939791000
0.500000000 0.000000061 0.187787000
0.500000000 0.000000073 0.686805000
0.500000000 0.333333000 0.436090000
0.500000000 0.166666000 0.939791000
0.625000000 0.250000000 0.187787000
0.625000000 0.250000000 0.686805000
0.625000000 0.583333000 0.436090000
0.625000000 0.916667000 0.939791000
0.500000000 0.500000000 0.187787000
0.500000000 0.500000000 0.686805000
0.500000000 0.833333000 0.436090000
0.500000000 0.666666000 0.939791000
0.625000000 0.750000000 0.187787000
0.625000000 0.750000000 0.686805000
0.875000000 0.083333400 0.436090000
0.875000000 0.416667000 0.939791000
0.750000000 0.000000061 0.187787000
0.750000000 0.000000073 0.686805000
0.750000000 0.333333000 0.436090000
0.750000000 0.166666000 0.939791000
0.875000000 0.250000000 0.187787000
0.875000000 0.250000000 0.686805000
0.875000000 0.583333000 0.436090000
0.875000000 0.916667000 0.939791000
0.750000000 0.500000000 0.187787000
0.750000000 0.500000000 0.686805000
0.750000000 0.833333000 0.436090000
0.750000000 0.666666000 0.939791000
0.875000000 0.750000000 0.187787000
0.875000000 0.750000000 0.686805000
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 0.08333370 0.24894700
0.12500000 0.41666700 0.75086300
0.00000000 0.99999931 0.00182620
0.00000000 0.99999957 0.49787000
0.00000000 0.33333400 0.24894700
0.00000000 0.16666700 0.75086300
0.12500000 0.24999900 0.00182620
0.12500000 0.25000000 0.49787000
0.12500000 0.58333400 0.24894700
0.12500000 0.91666700 0.75086300
0.00000000 0.49999900 0.00182620
0.00000000 0.50000000 0.49787000
0.00000000 0.83333400 0.24894700
0.00000000 0.66666700 0.75086300
0.12500000 0.74999900 0.00182620
0.12500000 0.75000000 0.49787000
0.37500000 0.08333370 0.24894700
0.37500000 0.41666700 0.75086300
0.25000000 0.99999931 0.00182620
0.25000000 0.99999957 0.49787000
0.25000000 0.33333400 0.24894700
0.25000000 0.16666700 0.75086300
0.37500000 0.24999900 0.00182620
0.37500000 0.25000000 0.49787000
0.37500000 0.58333400 0.24894700
0.37500000 0.91666700 0.75086300
0.25000000 0.49999900 0.00182620
0.25000000 0.50000000 0.49787000
0.25000000 0.83333400 0.24894700
0.25000000 0.66666700 0.75086300
0.37500000 0.74999900 0.00182620
0.37500000 0.75000000 0.49787000
0.62500000 0.08333370 0.24894700
0.62500000 0.41666700 0.75086300
0.50000000 0.99999931 0.00182620
0.50000000 0.99999957 0.49787000
0.50000000 0.33333400 0.24894700
0.50000000 0.16666700 0.75086300
0.62500000 0.24999900 0.00182620
0.62500000 0.25000000 0.49787000
0.62500000 0.58333400 0.24894700
0.62500000 0.91666700 0.75086300
0.50000000 0.49999900 0.00182620
0.50000000 0.50000000 0.49787000
0.50000000 0.83333400 0.24894700
0.50000000 0.66666700 0.75086300
0.62500000 0.74999900 0.00182620
0.62500000 0.75000000 0.49787000
0.87500000 0.08333370 0.24894700
0.87500000 0.41666700 0.75086300
0.75000000 0.99999931 0.00182620
0.75000000 0.99999957 0.49787000
0.75000000 0.33333400 0.24894700
0.75000000 0.16666700 0.75086300
0.87500000 0.24999900 0.00182620
0.87500000 0.25000000 0.49787000
0.87500000 0.58333400 0.24894700
0.87500000 0.91666700 0.75086300
0.75000000 0.49999900 0.00182620
0.75000000 0.50000000 0.49787000
0.75000000 0.83333400 0.24894700
0.75000000 0.66666700 0.75086300
0.87500000 0.74999900 0.00182620
0.87500000 0.75000000 0.49787000
0.12500000 0.08333340 0.43609000
0.12500000 0.41666700 0.93979100
0.00000000 0.00000006 0.18778700
0.00000000 0.00000007 0.68680500
0.00000000 0.33333300 0.43609000
0.00000000 0.16666600 0.93979100
0.12500000 0.25000000 0.18778700
0.12500000 0.25000000 0.68680500
0.12500000 0.58333300 0.43609000
0.12500000 0.91666700 0.93979100
0.00000000 0.50000000 0.18778700
0.00000000 0.50000000 0.68680500
0.00000000 0.83333300 0.43609000
0.00000000 0.66666600 0.93979100
0.12500000 0.75000000 0.18778700
0.12500000 0.75000000 0.68680500
0.37500000 0.08333340 0.43609000
0.37500000 0.41666700 0.93979100
0.25000000 0.00000006 0.18778700
0.25000000 0.00000007 0.68680500
0.25000000 0.33333300 0.43609000
0.25000000 0.16666600 0.93979100
0.37500000 0.25000000 0.18778700
0.37500000 0.25000000 0.68680500
0.37500000 0.58333300 0.43609000
0.37500000 0.91666700 0.93979100
0.25000000 0.50000000 0.18778700
0.25000000 0.50000000 0.68680500
0.25000000 0.83333300 0.43609000
0.25000000 0.66666600 0.93979100
0.37500000 0.75000000 0.18778700
0.37500000 0.75000000 0.68680500
0.62500000 0.08333340 0.43609000
0.62500000 0.41666700 0.93979100
0.50000000 0.00000006 0.18778700
0.50000000 0.00000007 0.68680500
0.50000000 0.33333300 0.43609000
0.50000000 0.16666600 0.93979100
0.62500000 0.25000000 0.18778700
0.62500000 0.25000000 0.68680500
0.62500000 0.58333300 0.43609000
0.62500000 0.91666700 0.93979100
0.50000000 0.50000000 0.18778700
0.50000000 0.50000000 0.68680500
0.50000000 0.83333300 0.43609000
0.50000000 0.66666600 0.93979100
0.62500000 0.75000000 0.18778700
0.62500000 0.75000000 0.68680500
0.87500000 0.08333340 0.43609000
0.87500000 0.41666700 0.93979100
0.75000000 0.00000006 0.18778700
0.75000000 0.00000007 0.68680500
0.75000000 0.33333300 0.43609000
0.75000000 0.16666600 0.93979100
0.87500000 0.25000000 0.18778700
0.87500000 0.25000000 0.68680500
0.87500000 0.58333300 0.43609000
0.87500000 0.91666700 0.93979100
0.75000000 0.50000000 0.18778700
0.75000000 0.50000000 0.68680500
0.75000000 0.83333300 0.43609000
0.75000000 0.66666600 0.93979100
0.87500000 0.75000000 0.18778700
0.87500000 0.75000000 0.68680500
position of ions in cartesian coordinates (Angst):
1.54402500 0.89144559 2.51680438
1.54402500 4.45721190 7.59107476
0.00000000 10.69729267 0.01846252
0.00000000 10.69729545 5.03336613
0.00000000 3.56577380 2.51680438
0.00000000 1.78288690 7.59107476
1.54402500 2.67431430 0.01846252
1.54402500 2.67432500 5.03336613
1.54402500 6.24009880 2.51680438
1.54402500 9.80586190 7.59107476
0.00000000 5.34863930 0.01846252
0.00000000 5.34865000 5.03336613
0.00000000 8.91442380 2.51680438
0.00000000 7.13153690 7.59107476
1.54402500 8.02296430 0.01846252
1.54402500 8.02297500 5.03336613
4.63207500 0.89144559 2.51680438
4.63207500 4.45721190 7.59107476
3.08805000 10.69729267 0.01846252
3.08805000 10.69729545 5.03336613
3.08805000 3.56577380 2.51680438
3.08805000 1.78288690 7.59107476
4.63207500 2.67431430 0.01846252
4.63207500 2.67432500 5.03336613
4.63207500 6.24009880 2.51680438
4.63207500 9.80586190 7.59107476
3.08805000 5.34863930 0.01846252
3.08805000 5.34865000 5.03336613
3.08805000 8.91442380 2.51680438
3.08805000 7.13153690 7.59107476
4.63207500 8.02296430 0.01846252
4.63207500 8.02297500 5.03336613
7.72012500 0.89144559 2.51680438
7.72012500 4.45721190 7.59107476
6.17610000 10.69729267 0.01846252
6.17610000 10.69729545 5.03336613
6.17610000 3.56577380 2.51680438
6.17610000 1.78288690 7.59107476
7.72012500 2.67431430 0.01846252
7.72012500 2.67432500 5.03336613
7.72012500 6.24009880 2.51680438
7.72012500 9.80586190 7.59107476
6.17610000 5.34863930 0.01846252
6.17610000 5.34865000 5.03336613
6.17610000 8.91442380 2.51680438
6.17610000 7.13153690 7.59107476
7.72012500 8.02296430 0.01846252
7.72012500 8.02297500 5.03336613
10.80817500 0.89144559 2.51680438
10.80817500 4.45721190 7.59107476
9.26415000 10.69729267 0.01846252
9.26415000 10.69729545 5.03336613
9.26415000 3.56577380 2.51680438
9.26415000 1.78288690 7.59107476
10.80817500 2.67431430 0.01846252
10.80817500 2.67432500 5.03336613
10.80817500 6.24009880 2.51680438
10.80817500 9.80586190 7.59107476
9.26415000 5.34863930 0.01846252
9.26415000 5.34865000 5.03336613
9.26415000 8.91442380 2.51680438
9.26415000 7.13153690 7.59107476
10.80817500 8.02296430 0.01846252
10.80817500 8.02297500 5.03336613
1.54402500 0.89144238 4.40878268
1.54402500 4.45721190 9.50109905
0.00000000 0.00000065 1.89848901
0.00000000 0.00000078 6.94346119
0.00000000 3.56576310 4.40878268
0.00000000 1.78287620 9.50109905
1.54402500 2.67432500 1.89848901
1.54402500 2.67432500 6.94346119
1.54402500 6.24008810 4.40878268
1.54402500 9.80586190 9.50109905
0.00000000 5.34865000 1.89848901
0.00000000 5.34865000 6.94346119
0.00000000 8.91441310 4.40878268
0.00000000 7.13152620 9.50109905
1.54402500 8.02297500 1.89848901
1.54402500 8.02297500 6.94346119
4.63207500 0.89144238 4.40878268
4.63207500 4.45721190 9.50109905
3.08805000 0.00000065 1.89848901
3.08805000 0.00000078 6.94346119
3.08805000 3.56576310 4.40878268
3.08805000 1.78287620 9.50109905
4.63207500 2.67432500 1.89848901
4.63207500 2.67432500 6.94346119
4.63207500 6.24008810 4.40878268
4.63207500 9.80586190 9.50109905
3.08805000 5.34865000 1.89848901
3.08805000 5.34865000 6.94346119
3.08805000 8.91441310 4.40878268
3.08805000 7.13152620 9.50109905
4.63207500 8.02297500 1.89848901
4.63207500 8.02297500 6.94346119
7.72012500 0.89144238 4.40878268
7.72012500 4.45721190 9.50109905
6.17610000 0.00000065 1.89848901
6.17610000 0.00000078 6.94346119
6.17610000 3.56576310 4.40878268
6.17610000 1.78287620 9.50109905
7.72012500 2.67432500 1.89848901
7.72012500 2.67432500 6.94346119
7.72012500 6.24008810 4.40878268
7.72012500 9.80586190 9.50109905
6.17610000 5.34865000 1.89848901
6.17610000 5.34865000 6.94346119
6.17610000 8.91441310 4.40878268
6.17610000 7.13152620 9.50109905
7.72012500 8.02297500 1.89848901
7.72012500 8.02297500 6.94346119
10.80817500 0.89144238 4.40878268
10.80817500 4.45721190 9.50109905
9.26415000 0.00000065 1.89848901
9.26415000 0.00000078 6.94346119
9.26415000 3.56576310 4.40878268
9.26415000 1.78287620 9.50109905
10.80817500 2.67432500 1.89848901
10.80817500 2.67432500 6.94346119
10.80817500 6.24008810 4.40878268
10.80817500 9.80586190 9.50109905
9.26415000 5.34865000 1.89848901
9.26415000 5.34865000 6.94346119
9.26415000 8.91441310 4.40878268
9.26415000 7.13152620 9.50109905
10.80817500 8.02297500 1.89848901
10.80817500 8.02297500 6.94346119
--------------------------------------------------------------------------------------------------------
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 220748. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 93327. kBytes
fftplans : 5705. kBytes
grid : 23210. kBytes
one-center: 393. kBytes
wavefun : 68113. kBytes
INWAV: cpu time 3.6020: real time 3.6096
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 559 (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 0.0042: real time 0.0042
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0861: real time 0.0973
SETDIJ: cpu time 0.0116: real time 0.0191
EDDAV: cpu time 60.6894: real time 60.8167
DOS: cpu time 0.0064: real time 0.0135
CHARGE: cpu time 1.7120: real time 1.7131
MIXING: cpu time 0.0083: real time 0.0161
--------------------------------------------
LOOP: cpu time 62.5139: real time 62.6758
eigenvalue-minimisations : 10892
total energy-change (2. order) :-0.9568279E+03 (-0.1134528E+03)
number of electron 512.0000017 magnetization
augmentation part -8.1879845 magnetization
Broyden mixing:
rms(total) = 0.35531E+01 rms(broyden)= 0.35530E+01
rms(prec ) = 0.40599E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.85547741
-Hartree energ DENC = -2058.72422921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.04850537
PAW double counting = 84282.47242676 -83203.85512344
entropy T*S EENTRO = -0.14745197
eigenvalues EBANDS = 1098.69360864
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.82794372 eV
energy without entropy = -956.68049175 energy(sigma->0) = -956.75421774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
POTLOK: cpu time 0.0796: real time 0.0814
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 62.1827: real time 62.3086
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 1.6881: real time 1.6922
MIXING: cpu time 0.0057: real time 0.0072
--------------------------------------------
LOOP: cpu time 63.9682: real time 64.1014
eigenvalue-minimisations : 11228
total energy-change (2. order) :-0.9035178E+01 (-0.2225537E+02)
number of electron 512.0000017 magnetization
augmentation part -7.7657836 magnetization
Broyden mixing:
rms(total) = 0.19902E+01 rms(broyden)= 0.19901E+01
rms(prec ) = 0.22013E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7173
0.7173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.85547741
-Hartree energ DENC = -2032.92223713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.08902873
PAW double counting = 82612.86125668 -81533.94903616
entropy T*S EENTRO = -0.00000105
eigenvalues EBANDS = 1065.37354723
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -965.86312157 eV
energy without entropy = -965.86312052 energy(sigma->0) = -965.86312105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
POTLOK: cpu time 0.0782: real time 0.0784
SETDIJ: cpu time 0.0077: real time 0.0078
EDDAV: cpu time 65.9422: real time 66.1145
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 1.6797: real time 1.6817
MIXING: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 67.7156: real time 67.8901
eigenvalue-minimisations : 12096
total energy-change (2. order) : 0.1330324E+01 (-0.1561248E+01)
number of electron 512.0000016 magnetization
augmentation part -7.7723059 magnetization
Broyden mixing:
rms(total) = 0.14888E+01 rms(broyden)= 0.14888E+01
rms(prec ) = 0.15531E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
1.1025 1.8306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.85547741
-Hartree energ DENC = -2043.64334685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.86615524
PAW double counting = 77967.89497448 -76889.18270762
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1076.84780743
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.53279719 eV
energy without entropy = -964.53279719 energy(sigma->0) = -964.53279719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
POTLOK: cpu time 0.0782: real time 0.0785
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 65.7538: real time 65.8897
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 1.6805: real time 1.6850
MIXING: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 67.5280: real time 67.6687
eigenvalue-minimisations : 12096
total energy-change (2. order) : 0.5581773E+00 (-0.4284795E+00)
number of electron 512.0000015 magnetization
augmentation part -7.9363706 magnetization
Broyden mixing:
rms(total) = 0.47491E+00 rms(broyden)= 0.47484E+00
rms(prec ) = 0.48861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4272
2.1517 0.9316 1.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.85547741
-Hartree energ DENC = -2066.73903157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.54481494
PAW double counting = 69513.81635095 -68435.55689847
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1099.27582416
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.97461986 eV
energy without entropy = -963.97461986 energy(sigma->0) = -963.97461986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
POTLOK: cpu time 0.0783: real time 0.0785
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 63.6590: real time 63.8775
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 1.6840: real time 1.6862
MIXING: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 65.4368: real time 65.6577
eigenvalue-minimisations : 11620
total energy-change (2. order) :-0.1427198E+00 (-0.2187111E+00)
number of electron 512.0000015 magnetization
augmentation part -7.8842957 magnetization
Broyden mixing:
rms(total) = 0.21515E+00 rms(broyden)= 0.21509E+00
rms(prec ) = 0.22639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2703
2.1339 1.3807 1.0067 0.5597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.85547741
-Hartree energ DENC = -2061.48381018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13218877
PAW double counting = 66695.41959978 -65617.24456461
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.37492648
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.11733963 eV
energy without entropy = -964.11733963 energy(sigma->0) = -964.11733963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0782: real time 0.0785
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 62.5324: real time 62.6781
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 1.7085: real time 1.7099
MIXING: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 64.3347: real time 64.4821
eigenvalue-minimisations : 11340
total energy-change (2. order) : 0.2101229E-01 (-0.8309833E-02)
number of electron 512.0000015 magnetization
augmentation part -7.8781500 magnetization
Broyden mixing:
rms(total) = 0.13239E+00 rms(broyden)= 0.13238E+00
rms(prec ) = 0.13846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3909
2.3066 1.3732 1.3732 0.8678 1.0335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.85547741
-Hartree energ DENC = -2060.86054623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.07967366
PAW double counting = 66102.40748558 -65024.22395331
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.81669284
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.09632733 eV
energy without entropy = -964.09632733 energy(sigma->0) = -964.09632733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0786: real time 0.0789
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 64.0328: real time 64.2455
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 1.6836: real time 1.6855
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 65.8103: real time 66.0252
eigenvalue-minimisations : 11704
total energy-change (2. order) : 0.9429600E-02 (-0.2452097E-02)
number of electron 512.0000015 magnetization
augmentation part -7.8768711 magnetization
Broyden mixing:
rms(total) = 0.50733E-01 rms(broyden)= 0.50731E-01
rms(prec ) = 0.52933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4282
2.5465 1.6264 1.6264 0.7428 1.0135 1.0135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.85547741
-Hartree energ DENC = -2060.60048951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.06205009
PAW double counting = 66039.41469848 -64961.20542128
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.55794437
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.08689773 eV
energy without entropy = -964.08689773 energy(sigma->0) = -964.08689773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0790: real time 0.0793
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 68.4001: real time 68.5634
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 1.6911: real time 1.6933
MIXING: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 70.1857: real time 70.3515
eigenvalue-minimisations : 12712
total energy-change (2. order) : 0.1154303E-02 (-0.1664465E-03)
number of electron 512.0000015 magnetization
augmentation part -7.8796687 magnetization
Broyden mixing:
rms(total) = 0.19239E-01 rms(broyden)= 0.19239E-01
rms(prec ) = 0.20134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4765
2.5376 2.2424 1.3702 1.3702 0.8066 1.0522 0.9564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.85547741
-Hartree energ DENC = -2061.22754682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10786193
PAW double counting = 65941.30413149 -64863.08869124
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.13418108
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.08574343 eV
energy without entropy = -964.08574343 energy(sigma->0) = -964.08574343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0786: real time 0.0788
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 67.6190: real time 67.8607
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 1.6794: real time 1.6815
MIXING: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 69.3925: real time 69.6364
eigenvalue-minimisations : 12516
total energy-change (2. order) : 0.8611069E-04 (-0.1395859E-03)
number of electron 512.0000015 magnetization
augmentation part -7.8824909 magnetization
Broyden mixing:
rms(total) = 0.68899E-02 rms(broyden)= 0.68893E-02
rms(prec ) = 0.71440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3630
2.5180 2.3340 1.3975 1.3975 1.0551 0.9356 0.8209 0.4452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.85547741
-Hartree energ DENC = -2061.41952553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12121803
PAW double counting = 65921.39598998 -64843.17475231
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.30709239
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.08565732 eV
energy without entropy = -964.08565732 energy(sigma->0) = -964.08565732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0787: real time 0.0789
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 61.6996: real time 61.7993
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 1.6865: real time 1.6884
MIXING: cpu time 0.0038: real time 0.0038
--------------------------------------------
LOOP: cpu time 63.4807: real time 63.5825
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.1256515E-04 (-0.2409784E-04)
number of electron 512.0000015 magnetization
augmentation part -7.8820955 magnetization
Broyden mixing:
rms(total) = 0.55604E-02 rms(broyden)= 0.55603E-02
rms(prec ) = 0.57376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
2.6123 2.4437 1.3723 1.3723 1.0217 0.9341 0.8090 0.9691 0.9691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.85547741
-Hartree energ DENC = -2061.35108093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11563673
PAW double counting = 65910.17360787 -64831.95209723
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.24394355
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.08566988 eV
energy without entropy = -964.08566988 energy(sigma->0) = -964.08566988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0783: real time 0.0786
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 63.5336: real time 63.7027
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 1.6738: real time 1.6782
MIXING: cpu time 0.0036: real time 0.0036
--------------------------------------------
LOOP: cpu time 65.3015: real time 65.4753
eigenvalue-minimisations : 11564
total energy-change (2. order) : 0.1876535E-05 (-0.2753205E-05)
number of electron 512.0000015 magnetization
augmentation part -7.8822563 magnetization
Broyden mixing:
rms(total) = 0.32817E-02 rms(broyden)= 0.32816E-02
rms(prec ) = 0.33787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4937
2.9586 2.2465 2.2465 1.1834 1.1834 1.3010 1.1625 0.8349 0.8349 0.9856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.85547741
-Hartree energ DENC = -2061.39078431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11808142
PAW double counting = 65899.99325965 -64821.77145392
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.28090903
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.08566801 eV
energy without entropy = -964.08566801 energy(sigma->0) = -964.08566801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0789: real time 0.0791
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 66.7913: real time 66.9321
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 1.6986: real time 1.7006
MIXING: cpu time 0.0039: real time 0.0039
--------------------------------------------
LOOP: cpu time 68.5849: real time 68.7279
eigenvalue-minimisations : 12320
total energy-change (2. order) :-0.5487404E-05 (-0.3930723E-05)
number of electron 512.0000015 magnetization
augmentation part -7.8817367 magnetization
Broyden mixing:
rms(total) = 0.15677E-02 rms(broyden)= 0.15675E-02
rms(prec ) = 0.17320E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4086
2.9308 2.4211 2.3193 1.1318 1.1318 1.1408 1.1408 1.0240 0.7817 0.7817
0.6903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.85547741
-Hartree energ DENC = -2061.35175705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11410292
PAW double counting = 65879.71494190 -64801.49356467
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.24628328
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.08567350 eV
energy without entropy = -964.08567350 energy(sigma->0) = -964.08567350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0778: real time 0.0784
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 61.1161: real time 61.2830
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 1.6751: real time 1.6848
MIXING: cpu time 0.0040: real time 0.0040
--------------------------------------------
LOOP: cpu time 62.8852: real time 63.0624
eigenvalue-minimisations : 11004
total energy-change (2. order) : 0.1580374E-05 (-0.7996181E-06)
number of electron 512.0000015 magnetization
augmentation part -7.8818176 magnetization
Broyden mixing:
rms(total) = 0.14891E-02 rms(broyden)= 0.14891E-02
rms(prec ) = 0.15966E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4277
2.8466 2.8466 2.2095 1.1362 1.1362 1.2875 1.2875 1.1265 0.9345 0.9345
0.8059 0.5811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.85547741
-Hartree energ DENC = -2061.36065209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11471942
PAW double counting = 65879.37223778 -64801.15087585
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.25457870
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.08567192 eV
energy without entropy = -964.08567192 energy(sigma->0) = -964.08567192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0786: real time 0.0788
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 60.9736: real time 61.1830
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 1.6861: real time 1.6896
MIXING: cpu time 0.0040: real time 0.0040
--------------------------------------------
LOOP: cpu time 62.7545: real time 62.9676
eigenvalue-minimisations : 10976
total energy-change (2. order) : 0.1842287E-05 (-0.1040750E-05)
number of electron 512.0000015 magnetization
augmentation part -7.8819244 magnetization
Broyden mixing:
rms(total) = 0.60865E-03 rms(broyden)= 0.60856E-03
rms(prec ) = 0.61971E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3975
2.6184 2.6184 2.3255 1.4878 1.4878 1.1348 1.1348 1.1596 0.9982 0.8453
0.8453 0.7560 0.7560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.85547741
-Hartree energ DENC = -2061.37066769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11545284
PAW double counting = 65879.35833902 -64801.13702411
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.26390975
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.08567007 eV
energy without entropy = -964.08567007 energy(sigma->0) = -964.08567007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.0782: real time 0.0786
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 63.1674: real time 63.2927
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 1.6846: real time 1.6867
MIXING: cpu time 0.0043: real time 0.0043
--------------------------------------------
LOOP: cpu time 64.9467: real time 65.0744
eigenvalue-minimisations : 11480
total energy-change (2. order) : 0.2981687E-07 (-0.1076437E-06)
number of electron 512.0000015 magnetization
augmentation part -7.8819025 magnetization
Broyden mixing:
rms(total) = 0.31045E-03 rms(broyden)= 0.31044E-03
rms(prec ) = 0.32195E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4408
2.8697 2.8697 2.1445 2.1445 1.0660 1.0660 1.2854 1.2854 1.0153 1.0153
1.0039 0.9145 0.8044 0.6863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.85547741
-Hartree energ DENC = -2061.36700188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11522631
PAW double counting = 65880.26682225 -64802.04545595
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.26041910
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.08567004 eV
energy without entropy = -964.08567004 energy(sigma->0) = -964.08567004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.0787: real time 0.0789
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 65.2142: real time 65.3434
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 1.6655: real time 1.6903
MIXING: cpu time 0.0043: real time 0.0043
--------------------------------------------
LOOP: cpu time 66.9750: real time 67.1293
eigenvalue-minimisations : 11956
total energy-change (2. order) : 0.5382753E-07 (-0.2109340E-07)
number of electron 512.0000015 magnetization
augmentation part -7.8818986 magnetization
Broyden mixing:
rms(total) = 0.10827E-03 rms(broyden)= 0.10826E-03
rms(prec ) = 0.11148E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3959
2.7667 2.7667 2.2586 1.6517 1.6517 1.1032 1.1032 1.2345 1.2345 1.0946
0.9365 0.9365 0.8083 0.6961 0.6961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.85547741
-Hartree energ DENC = -2061.36703548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11522543
PAW double counting = 65880.40865592 -64802.18720375
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.26036777
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.08566999 eV
energy without entropy = -964.08566999 energy(sigma->0) = -964.08566999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.1226: real time 0.1230
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 61.3307: real time 61.4333
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 1.6756: real time 1.6798
MIXING: cpu time 0.0044: real time 0.0044
--------------------------------------------
LOOP: cpu time 63.1456: real time 63.2528
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.1555600E-07 (-0.4332915E-08)
number of electron 512.0000015 magnetization
augmentation part -7.8818990 magnetization
Broyden mixing:
rms(total) = 0.92768E-04 rms(broyden)= 0.92765E-04
rms(prec ) = 0.96199E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4065
2.7913 2.7913 2.2916 1.8162 1.8162 1.1700 1.1700 1.2443 1.1491 1.1491
1.0075 0.9363 0.7893 0.7223 0.8300 0.8300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.85547741
-Hartree energ DENC = -2061.36710706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11523571
PAW double counting = 65880.39526599 -64802.17382237
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.26043761
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.08567000 eV
energy without entropy = -964.08567000 energy(sigma->0) = -964.08567000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.0787: real time 0.0790
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 61.6482: real time 61.8358
DOS: cpu time 0.0045: real time 0.0045
--------------------------------------------
LOOP: cpu time 61.7390: real time 61.9269
eigenvalue-minimisations : 11144
total energy-change (2. order) : 0.4365575E-10 (-0.5511722E-09)
number of electron 512.0000015 magnetization
augmentation part -7.8818990 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18156.85547741
-Hartree energ DENC = -2061.36716375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11524484
PAW double counting = 65880.46464607 -64802.24320680
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.26048951
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.08567000 eV
energy without entropy = -964.08567000 energy(sigma->0) = -964.08567000
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991
(the norm of the test charge is 1.0000)
1 -80.5609 2 -80.4741 3 -80.4566 4 -80.4938 5 -80.5609
6 -80.4741 7 -80.4566 8 -80.4938 9 -80.5609 10 -80.4741
11 -80.4566 12 -80.4938 13 -80.5609 14 -80.4741 15 -80.4566
16 -80.4938 17 -80.5609 18 -80.4741 19 -80.4566 20 -80.4938
21 -80.5609 22 -80.4741 23 -80.4566 24 -80.4938 25 -80.5609
26 -80.4741 27 -80.4566 28 -80.4938 29 -80.5609 30 -80.4741
31 -80.4566 32 -80.4938 33 -80.5609 34 -80.4741 35 -80.4566
36 -80.4938 37 -80.5609 38 -80.4741 39 -80.4566 40 -80.4938
41 -80.5609 42 -80.4741 43 -80.4566 44 -80.4938 45 -80.5609
46 -80.4741 47 -80.4566 48 -80.4938 49 -80.5609 50 -80.4741
51 -80.4566 52 -80.4938 53 -80.5609 54 -80.4741 55 -80.4566
56 -80.4938 57 -80.5609 58 -80.4741 59 -80.4566 60 -80.4938
61 -80.5609 62 -80.4741 63 -80.4566 64 -80.4938 65 -44.9081
66 -44.8968 67 -45.0078 68 -44.9198 69 -44.9081 70 -44.8968
71 -45.0078 72 -44.9198 73 -44.9081 74 -44.8968 75 -45.0078
76 -44.9198 77 -44.9082 78 -44.8968 79 -45.0078 80 -44.9198
81 -44.9081 82 -44.8968 83 -45.0078 84 -44.9198 85 -44.9081
86 -44.8968 87 -45.0078 88 -44.9198 89 -44.9081 90 -44.8968
91 -45.0078 92 -44.9198 93 -44.9082 94 -44.8968 95 -45.0078
96 -44.9198 97 -44.9081 98 -44.8968 99 -45.0078 100 -44.9198
101 -44.9081 102 -44.8968 103 -45.0078 104 -44.9198 105 -44.9081
106 -44.8968 107 -45.0078 108 -44.9198 109 -44.9082 110 -44.8968
111 -45.0078 112 -44.9198 113 -44.9081 114 -44.8968 115 -45.0078
116 -44.9198 117 -44.9081 118 -44.8968 119 -45.0078 120 -44.9198
121 -44.9081 122 -44.8968 123 -45.0078 124 -44.9198 125 -44.9082
126 -44.8968 127 -45.0078 128 -44.9198
E-fermi : 9.0206 XC(G=0): -11.3151 alpha+bet :-16.2924
Fermi energy: 9.0206266680
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -7.3492 2.00000
2 -6.5512 2.00000
3 -6.5512 2.00000
4 -6.2916 2.00000
5 -6.2916 2.00000
6 -6.1604 2.00000
7 -6.1346 2.00000
8 -5.5339 2.00000
9 -5.5339 2.00000
10 -5.5339 2.00000
11 -5.5339 2.00000
12 -5.3932 2.00000
13 -5.3932 2.00000
14 -5.3628 2.00000
15 -5.3628 2.00000
16 -5.1470 2.00000
17 -5.1470 2.00000
18 -5.1144 2.00000
19 -5.1144 2.00000
20 -4.4408 2.00000
21 -4.4408 2.00000
22 -4.4408 2.00000
23 -4.4408 2.00000
24 -4.4004 2.00000
25 -4.4004 2.00000
26 -4.4004 2.00000
27 -4.4004 2.00000
28 -4.3694 2.00000
29 -4.3694 2.00000
30 -3.9710 2.00000
31 -3.9710 2.00000
32 -3.9710 2.00000
33 -3.8043 2.00000
34 -3.4323 2.00000
35 -3.4323 2.00000
36 -3.4135 2.00000
37 -3.4135 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.084 25.228 -0.000 -0.001 -0.000 -0.000 -0.002 -0.000
25.228 35.200 -0.000 -0.001 -0.000 -0.000 -0.003 -0.000
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-0.000 -0.000 0.000 0.000 7.682 0.000 0.000 14.323
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 1.6741: real time 1.6757
FORLOC: cpu time 0.0560: real time 0.0561
FORNL : cpu time 19.8989: real time 19.9179
STRESS: cpu time 53.8226: real time 53.8994
FORCOR: cpu time 0.1230: real time 0.1235
FORHAR: cpu time 0.0693: real time 0.0723
MIXING: cpu time 0.0057: real time 0.0057
OFIELD: cpu time 0.0004: real time 0.0026
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 710.18971 710.18971 710.18971
Ewald -6075.02890 -6075.03776 -6006.95620 0.00000 -0.00367 0.00000
Hartree 674.89704 674.90035 711.56793 -0.00000 -0.00054 0.00000
E(xc) -1819.55262 -1819.55297 -1817.92352 -0.00000 0.00002 0.00000
Local -1298.59343 -1298.59060 -1394.27592 0.00000 0.00398 -0.00000
n-local 2163.23041 2163.22332 2149.68605 0.00000 -0.00051 -0.00000
augment -367.28112 -367.28477 -366.63037 0.00000 -0.00003 0.00000
Kinetic 6012.83188 6012.82376 6015.34323 0.00000 0.00059 -0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.69296 0.67105 1.00092 0.00000 -0.00017 -0.00000
in kB 0.83111 0.80483 1.20046 0.00000 -0.00021 -0.00000
external pressure = 0.95 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1335.86
direct lattice vectors reciprocal lattice vectors
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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
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.650E-06 0.238E-03 -.444E+01 0.137E-11 -.330E-03 0.453E+01 0.767E-07 0.253E-03 0.370E-01 -.734E-06 0.999E-06 -.102E-04
0.971E-06 -.459E-03 0.646E+01 -.120E-11 0.365E-03 -.645E+01 0.474E-07 0.148E-03 -.143E+00 -.959E-06 0.179E-06 0.765E-05
0.821E-06 -.694E-03 -.192E+00 -.177E-14 0.864E-03 0.475E-01 0.167E-06 -.104E-03 0.117E+00 -.941E-06 0.176E-06 0.247E-04
0.506E-06 -.122E-03 0.130E+01 -.533E-13 0.105E-03 -.174E+01 0.864E-07 0.113E-03 0.486E+00 -.606E-06 0.729E-06 -.194E-04
-----------------------------------------------------------------------------------------------
0.104E-05 0.104E-02 -.124E+02 0.177E-12 0.106E-12 0.119E-12 0.590E-07 0.136E-02 0.124E+02 -.970E-06 0.624E-05 0.797E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.54402 0.89145 2.51680 -0.000001 -0.000002 0.157843
1.54402 4.45721 7.59107 -0.000000 -0.000141 -0.162069
0.00000 10.69729 0.01846 0.000000 0.000097 -0.338892
0.00000 10.69730 5.03337 0.000000 0.000063 0.321938
0.00000 3.56577 2.51680 -0.000000 -0.000113 0.157822
0.00000 1.78289 7.59107 -0.000000 -0.000168 -0.162075
1.54402 2.67431 0.01846 -0.000000 0.000207 -0.338924
1.54402 2.67433 5.03337 0.000000 -0.000078 0.321943
1.54402 6.24010 2.51680 -0.000001 -0.000113 0.157817
1.54402 9.80586 7.59107 -0.000000 -0.000127 -0.162056
0.00000 5.34864 0.01846 -0.000000 0.000183 -0.338878
0.00000 5.34865 5.03337 -0.000000 -0.000115 0.321947
0.00000 8.91442 2.51680 -0.000000 -0.000100 0.157798
0.00000 7.13154 7.59107 -0.000000 -0.000181 -0.162060
1.54402 8.02296 0.01846 -0.000000 0.000208 -0.338943
1.54402 8.02298 5.03337 0.000000 -0.000126 0.321949
4.63208 0.89145 2.51680 -0.000000 -0.000001 0.157843
4.63208 4.45721 7.59107 0.000000 -0.000141 -0.162069
3.08805 10.69729 0.01846 -0.000001 0.000097 -0.338892
3.08805 10.69730 5.03337 0.000000 0.000063 0.321938
3.08805 3.56577 2.51680 0.000000 -0.000114 0.157823
3.08805 1.78289 7.59107 0.000000 -0.000167 -0.162075
4.63208 2.67431 0.01846 0.000000 0.000207 -0.338924
4.63208 2.67433 5.03337 -0.000000 -0.000078 0.321943
4.63208 6.24010 2.51680 0.000000 -0.000113 0.157818
4.63208 9.80586 7.59107 0.000000 -0.000127 -0.162057
3.08805 5.34864 0.01846 -0.000000 0.000183 -0.338879
3.08805 5.34865 5.03337 0.000000 -0.000115 0.321946
3.08805 8.91442 2.51680 -0.000000 -0.000101 0.157798
3.08805 7.13154 7.59107 -0.000000 -0.000181 -0.162060
4.63208 8.02296 0.01846 0.000000 0.000207 -0.338942
4.63208 8.02298 5.03337 -0.000000 -0.000126 0.321949
7.72012 0.89145 2.51680 0.000000 -0.000000 0.157843
7.72012 4.45721 7.59107 -0.000000 -0.000141 -0.162068
6.17610 10.69729 0.01846 0.000000 0.000097 -0.338893
6.17610 10.69730 5.03337 -0.000000 0.000063 0.321938
6.17610 3.56577 2.51680 0.000000 -0.000114 0.157823
6.17610 1.78289 7.59107 0.000000 -0.000167 -0.162075
7.72012 2.67431 0.01846 -0.000000 0.000208 -0.338924
7.72012 2.67433 5.03337 -0.000000 -0.000078 0.321944
7.72012 6.24010 2.51680 -0.000000 -0.000113 0.157817
7.72012 9.80586 7.59107 -0.000000 -0.000128 -0.162057
6.17610 5.34864 0.01846 0.000001 0.000183 -0.338879
6.17610 5.34865 5.03337 -0.000000 -0.000115 0.321946
6.17610 8.91442 2.51680 0.000000 -0.000101 0.157798
6.17610 7.13154 7.59107 0.000000 -0.000181 -0.162060
7.72012 8.02296 0.01846 -0.000000 0.000208 -0.338942
7.72012 8.02298 5.03337 0.000001 -0.000125 0.321949
10.80818 0.89145 2.51680 0.000001 -0.000001 0.157842
10.80818 4.45721 7.59107 0.000000 -0.000141 -0.162069
9.26415 10.69729 0.01846 0.000000 0.000097 -0.338893
9.26415 10.69730 5.03337 -0.000000 0.000062 0.321938
9.26415 3.56577 2.51680 -0.000000 -0.000114 0.157822
9.26415 1.78289 7.59107 -0.000000 -0.000167 -0.162076
10.80818 2.67431 0.01846 0.000001 0.000208 -0.338924
10.80818 2.67433 5.03337 0.000000 -0.000078 0.321944
10.80818 6.24010 2.51680 0.000000 -0.000113 0.157818
10.80818 9.80586 7.59107 0.000000 -0.000127 -0.162057
9.26415 5.34864 0.01846 -0.000000 0.000182 -0.338879
9.26415 5.34865 5.03337 0.000000 -0.000115 0.321946
9.26415 8.91442 2.51680 0.000000 -0.000101 0.157799
9.26415 7.13154 7.59107 -0.000000 -0.000180 -0.162061
10.80818 8.02296 0.01846 0.000000 0.000208 -0.338942
10.80818 8.02298 5.03337 -0.000001 -0.000126 0.321949
1.54402 0.89144 4.40878 0.000000 0.000022 0.134624
1.54402 4.45721 9.50110 -0.000000 -0.000266 -0.129673
0.00000 0.00000 1.89849 0.000000 -0.000002 -0.026825
0.00000 0.00000 6.94346 -0.000000 0.000034 0.043074
0.00000 3.56576 4.40878 -0.000000 0.000190 0.134619
0.00000 1.78288 9.50110 0.000000 0.000063 -0.129678
1.54402 2.67433 1.89849 -0.000000 0.000016 -0.026830
1.54402 2.67433 6.94346 0.000000 0.000077 0.043108
1.54402 6.24009 4.40878 -0.000000 0.000190 0.134614
1.54402 9.80586 9.50110 0.000000 -0.000239 -0.129656
0.00000 5.34865 1.89849 0.000000 0.000046 -0.026820
0.00000 5.34865 6.94346 -0.000000 0.000073 0.043075
0.00000 8.91441 4.40878 0.000000 0.000143 0.134600
0.00000 7.13153 9.50110 -0.000000 0.000036 -0.129667
1.54402 8.02298 1.89849 -0.000000 0.000048 -0.026818
1.54402 8.02298 6.94346 -0.000000 0.000078 0.043094
4.63208 0.89144 4.40878 -0.000000 0.000022 0.134624
4.63208 4.45721 9.50110 -0.000000 -0.000266 -0.129673
3.08805 0.00000 1.89849 -0.000000 -0.000002 -0.026825
3.08805 0.00000 6.94346 0.000000 0.000034 0.043074
3.08805 3.56576 4.40878 0.000000 0.000189 0.134619
3.08805 1.78288 9.50110 -0.000000 0.000062 -0.129678
4.63208 2.67433 1.89849 -0.000000 0.000016 -0.026830
4.63208 2.67433 6.94346 -0.000000 0.000077 0.043108
4.63208 6.24009 4.40878 -0.000000 0.000190 0.134614
4.63208 9.80586 9.50110 -0.000000 -0.000239 -0.129656
3.08805 5.34865 1.89849 -0.000000 0.000046 -0.026820
3.08805 5.34865 6.94346 0.000000 0.000072 0.043075
3.08805 8.91441 4.40878 0.000000 0.000143 0.134600
3.08805 7.13153 9.50110 -0.000000 0.000036 -0.129668
4.63208 8.02298 1.89849 0.000000 0.000048 -0.026817
4.63208 8.02298 6.94346 0.000000 0.000078 0.043094
7.72012 0.89144 4.40878 -0.000000 0.000022 0.134624
7.72012 4.45721 9.50110 0.000000 -0.000266 -0.129672
6.17610 0.00000 1.89849 -0.000000 -0.000002 -0.026825
6.17610 0.00000 6.94346 -0.000000 0.000034 0.043073
6.17610 3.56576 4.40878 -0.000000 0.000189 0.134619
6.17610 1.78288 9.50110 -0.000000 0.000062 -0.129678
7.72012 2.67433 1.89849 -0.000000 0.000016 -0.026830
7.72012 2.67433 6.94346 -0.000000 0.000077 0.043108
7.72012 6.24009 4.40878 0.000000 0.000190 0.134614
7.72012 9.80586 9.50110 -0.000000 -0.000239 -0.129656
6.17610 5.34865 1.89849 0.000000 0.000046 -0.026820
6.17610 5.34865 6.94346 -0.000000 0.000072 0.043075
6.17610 8.91441 4.40878 -0.000000 0.000143 0.134600
6.17610 7.13153 9.50110 0.000000 0.000036 -0.129667
7.72012 8.02298 1.89849 -0.000000 0.000047 -0.026817
7.72012 8.02298 6.94346 0.000000 0.000078 0.043094
10.80818 0.89144 4.40878 0.000000 0.000022 0.134624
10.80818 4.45721 9.50110 0.000000 -0.000266 -0.129672
9.26415 0.00000 1.89849 0.000000 -0.000002 -0.026825
9.26415 0.00000 6.94346 0.000000 0.000034 0.043073
9.26415 3.56576 4.40878 -0.000000 0.000189 0.134619
9.26415 1.78288 9.50110 0.000000 0.000062 -0.129678
10.80818 2.67433 1.89849 0.000000 0.000016 -0.026830
10.80818 2.67433 6.94346 0.000000 0.000077 0.043108
10.80818 6.24009 4.40878 -0.000000 0.000190 0.134614
10.80818 9.80586 9.50110 -0.000000 -0.000239 -0.129656
9.26415 5.34865 1.89849 0.000000 0.000046 -0.026820
9.26415 5.34865 6.94346 0.000000 0.000073 0.043075
9.26415 8.91441 4.40878 -0.000000 0.000143 0.134600
9.26415 7.13153 9.50110 0.000000 0.000036 -0.129668
10.80818 8.02298 1.89849 0.000000 0.000048 -0.026817
10.80818 8.02298 6.94346 -0.000000 0.000078 0.043094
-----------------------------------------------------------------------------------
total drift: 0.000000 0.002402 0.000972
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -964.08567000 eV
energy without entropy= -964.08567000 energy(sigma->0) = -964.08567000
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0887: real time 0.0888
--------------------------------------------------------------------------------------------------------
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
HAMIL1: cpu time 28.4199: real time 28.4844
LRDIAG: cpu time 1.7360: real time 1.7445
LRDIIS: cpu time 78.8110: real time 78.9914
--------------------------------------------
LOOP: cpu time 108.9672: real time 109.2205
free energy TOTEN = -2836.81997800 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
HAMIL1: cpu time 28.4227: real time 28.4874
LRDIAG: cpu time 1.7028: real time 1.7043
LRDIIS: cpu time 46.1806: real time 46.2494
--------------------------------------------
LOOP: cpu time 76.3062: real time 76.4411
free energy TOTEN = -1861.83527876 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
HAMIL1: cpu time 28.5110: real time 28.5592
LRDIAG: cpu time 1.6752: real time 1.6774
LRDIIS: cpu time 47.9239: real time 48.1066
--------------------------------------------
LOOP: cpu time 78.1100: real time 78.3432
free energy TOTEN = -1865.40728085 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
LRDIAG: cpu time 1.6535: real time 1.6629
LRDIIS: cpu time 49.9670: real time 50.0616
--------------------------------------------
LOOP: cpu time 51.6205: real time 51.7245
free energy TOTEN = -1865.58549622 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
LRDIAG: cpu time 1.6810: real time 1.6827
LRDIIS: cpu time 50.9722: real time 51.0412
--------------------------------------------
LOOP: cpu time 52.6533: real time 52.7239
free energy TOTEN = -1865.59696243 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
LRDIAG: cpu time 1.6846: real time 1.6864
LRDIIS: cpu time 53.9375: real time 54.1556
--------------------------------------------
LOOP: cpu time 55.6221: real time 55.8420
free energy TOTEN = -1865.59834413 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
LRDIAG: cpu time 1.6804: real time 1.6824
LRDIIS: cpu time 57.7021: real time 57.8145
--------------------------------------------
LOOP: cpu time 59.3825: real time 59.4968
free energy TOTEN = -1865.59812876 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
LRDIAG: cpu time 1.6397: real time 1.6421
LRDIIS: cpu time 60.6400: real time 60.7397
--------------------------------------------
LOOP: cpu time 62.2796: real time 62.3819
free energy TOTEN = -1865.59820032 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
LRDIAG: cpu time 1.6427: real time 1.6444
LRDIIS: cpu time 61.7793: real time 61.8663
--------------------------------------------
LOOP: cpu time 63.4220: real time 63.5109
free energy TOTEN = -1865.59807275 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
LRDIAG: cpu time 1.6914: real time 1.7510
LRDIIS: cpu time 62.1494: real time 62.2440
--------------------------------------------
LOOP: cpu time 63.8409: real time 63.9951
free energy TOTEN = -1865.59818874 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
HAMIL1: cpu time 28.5283: real time 28.6137
LRDIAG: cpu time 1.6901: real time 1.6933
LRDIIS: cpu time 77.5157: real time 77.6163
--------------------------------------------
LOOP: cpu time 107.7344: real time 107.9234
free energy TOTEN = -2684.01112426 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
HAMIL1: cpu time 28.5365: real time 28.6111
LRDIAG: cpu time 1.7011: real time 1.7024
LRDIIS: cpu time 46.0737: real time 46.2508
--------------------------------------------
LOOP: cpu time 76.3113: real time 76.5642
free energy TOTEN = -1862.21160971 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
HAMIL1: cpu time 28.5888: real time 28.6876
LRDIAG: cpu time 1.6399: real time 1.6412
LRDIIS: cpu time 48.1867: real time 48.2962
--------------------------------------------
LOOP: cpu time 78.4154: real time 78.6250
free energy TOTEN = -1865.36813041 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
LRDIAG: cpu time 1.6945: real time 1.6962
LRDIIS: cpu time 50.0811: real time 50.2581
--------------------------------------------
LOOP: cpu time 51.7756: real time 51.9542
free energy TOTEN = -1865.39889911 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
LRDIAG: cpu time 1.6781: real time 1.6797
LRDIIS: cpu time 51.6943: real time 51.7999
--------------------------------------------
LOOP: cpu time 53.3724: real time 53.4796
free energy TOTEN = -1865.37553515 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
LRDIAG: cpu time 1.6498: real time 1.6564
LRDIIS: cpu time 54.2141: real time 54.3367
--------------------------------------------
LOOP: cpu time 55.8640: real time 55.9931
free energy TOTEN = -1865.37029633 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
LRDIAG: cpu time 1.6409: real time 1.6427
LRDIIS: cpu time 57.7882: real time 57.9011
--------------------------------------------
LOOP: cpu time 59.4291: real time 59.5438
free energy TOTEN = -1865.36895483 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
LRDIAG: cpu time 1.6397: real time 1.6415
LRDIIS: cpu time 59.8137: real time 59.9166
--------------------------------------------
LOOP: cpu time 61.4534: real time 61.5581
free energy TOTEN = -1865.36860253 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
LRDIAG: cpu time 1.6423: real time 1.6437
LRDIIS: cpu time 61.0331: real time 61.1737
--------------------------------------------
LOOP: cpu time 62.6754: real time 62.8174
free energy TOTEN = -1865.36862037 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
LRDIAG: cpu time 1.6986: real time 1.7055
LRDIIS: cpu time 61.3558: real time 61.8611
--------------------------------------------
LOOP: cpu time 63.0544: real time 63.5710
free energy TOTEN = -1865.36854423 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
HAMIL1: cpu time 28.5581: real time 28.5959
LRDIAG: cpu time 1.6939: real time 1.6954
LRDIIS: cpu time 78.8469: real time 79.0522
--------------------------------------------
LOOP: cpu time 109.0991: real time 109.3438
free energy TOTEN = -2801.90326671 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
HAMIL1: cpu time 28.5117: real time 28.5732
LRDIAG: cpu time 1.7047: real time 1.7061
LRDIIS: cpu time 46.3382: real time 46.3982
--------------------------------------------
LOOP: cpu time 76.5546: real time 76.6775
free energy TOTEN = -1865.47745857 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
HAMIL1: cpu time 28.5601: real time 28.5966
LRDIAG: cpu time 1.6378: real time 1.6397
LRDIIS: cpu time 47.9995: real time 48.1620
--------------------------------------------
LOOP: cpu time 78.1974: real time 78.3983
free energy TOTEN = -1868.92018775 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
LRDIAG: cpu time 1.6857: real time 1.6876
LRDIIS: cpu time 50.2179: real time 50.3618
--------------------------------------------
LOOP: cpu time 51.9037: real time 52.0496
free energy TOTEN = -1869.13597914 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
LRDIAG: cpu time 1.6854: real time 1.6890
LRDIIS: cpu time 51.1523: real time 51.2599
--------------------------------------------
LOOP: cpu time 52.8376: real time 52.9488
free energy TOTEN = -1869.09031125 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
LRDIAG: cpu time 1.6404: real time 1.6441
LRDIIS: cpu time 53.9669: real time 54.0742
--------------------------------------------
LOOP: cpu time 55.6072: real time 55.7183
free energy TOTEN = -1869.03702418 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
LRDIAG: cpu time 1.6416: real time 1.6435
LRDIIS: cpu time 57.6684: real time 57.7698
--------------------------------------------
LOOP: cpu time 59.3100: real time 59.4132
free energy TOTEN = -1869.08779667 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
LRDIAG: cpu time 1.6394: real time 1.6411
LRDIIS: cpu time 60.8128: real time 60.9082
--------------------------------------------
LOOP: cpu time 62.4522: real time 62.5493
free energy TOTEN = -1869.08015161 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
LRDIAG: cpu time 1.6398: real time 1.6414
LRDIIS: cpu time 61.8365: real time 62.0057
--------------------------------------------
LOOP: cpu time 63.4762: real time 63.6471
free energy TOTEN = -1869.08234894 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
LRDIAG: cpu time 1.6399: real time 1.6414
LRDIIS: cpu time 62.5681: real time 62.6670
--------------------------------------------
LOOP: cpu time 64.2080: real time 64.3084
free energy TOTEN = -1869.08308943 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 0.1758: real time 0.1797
HAMIL1: cpu time 16.3559: real time 16.3783
LRDIAG: cpu time 1.6429: real time 1.6445
LRDIIS: cpu time 56.1723: real time 56.3324
LRDIAG: cpu time 1.7077: real time 1.7114
--------------------------------------------
LOOP: cpu time 76.0556: real time 76.2488
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 = -22.48159976
---------------------------------------------------
free energy TOTEN = -22.48159976 eV
energy without entropy = -22.48159976
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 0.1753: real time 0.1756
HAMIL1: cpu time 16.2000: real time 16.2391
LRDIAG: cpu time 1.6905: real time 1.6914
LRDIIS: cpu time 47.0071: real time 47.0692
LRDIAG: cpu time 1.7066: real time 1.7081
--------------------------------------------
LOOP: cpu time 66.7801: real time 66.8839
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 = -23.07310062
---------------------------------------------------
free energy TOTEN = -23.07310062 eV
energy without entropy = -23.07310062
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 0.1757: real time 0.1760
HAMIL1: cpu time 16.1260: real time 16.3422
LRDIAG: cpu time 1.7015: real time 1.7084
LRDIIS: cpu time 47.9153: real time 48.0111
LRDIAG: cpu time 1.6452: real time 1.6486
--------------------------------------------
LOOP: cpu time 67.5642: real time 67.8868
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 = -23.08115779
---------------------------------------------------
free energy TOTEN = -23.08115779 eV
energy without entropy = -23.08115779
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 0.1758: real time 0.1759
HAMIL1: cpu time 16.4122: real time 16.4508
LRDIAG: cpu time 1.6431: real time 1.6440
LRDIIS: cpu time 48.5770: real time 48.6592
LRDIAG: cpu time 1.6778: real time 1.6790
--------------------------------------------
LOOP: cpu time 68.4865: real time 68.6097
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 = -23.08146937
---------------------------------------------------
free energy TOTEN = -23.08146937 eV
energy without entropy = -23.08146937
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 0.1748: real time 0.1756
HAMIL1: cpu time 16.2573: real time 16.2884
LRDIAG: cpu time 1.6682: real time 1.6773
LRDIIS: cpu time 49.7771: real time 49.8518
LRDIAG: cpu time 1.6428: real time 1.6442
--------------------------------------------
LOOP: cpu time 69.5208: real time 69.6378
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 = -23.08148656
---------------------------------------------------
free energy TOTEN = -23.08148656 eV
energy without entropy = -23.08148656
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 0.1762: real time 0.1765
HAMIL1: cpu time 16.2888: real time 16.3198
LRDIAG: cpu time 1.6912: real time 1.6928
LRDIIS: cpu time 50.9568: real time 51.0467
LRDIAG: cpu time 1.6425: real time 1.6442
--------------------------------------------
LOOP: cpu time 70.7560: real time 70.8806
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 = -23.08148783
---------------------------------------------------
free energy TOTEN = -23.08148783 eV
energy without entropy = -23.08148783
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 0.1749: real time 0.1752
HAMIL1: cpu time 16.2001: real time 16.2243
LRDIAG: cpu time 1.6449: real time 1.6460
LRDIIS: cpu time 53.7411: real time 53.8854
LRDIAG: cpu time 1.6443: real time 1.6455
--------------------------------------------
LOOP: cpu time 73.4058: real time 73.5770
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 = -23.08148795
---------------------------------------------------
free energy TOTEN = -23.08148795 eV
energy without entropy = -23.08148795
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 0.1770: real time 0.1776
HAMIL1: cpu time 16.1164: real time 16.2092
LRDIAG: cpu time 1.6890: real time 1.6916
LRDIIS: cpu time 54.7659: real time 54.8358
LRDIAG: cpu time 1.7164: real time 1.7213
--------------------------------------------
LOOP: cpu time 74.4652: real time 74.6362
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 = -23.08148792
---------------------------------------------------
free energy TOTEN = -23.08148792 eV
energy without entropy = -23.08148792
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 0.1749: real time 0.1753
HAMIL1: cpu time 16.3591: real time 16.3803
LRDIAG: cpu time 1.6454: real time 1.6485
LRDIIS: cpu time 55.7043: real time 55.8493
LRDIAG: cpu time 1.6416: real time 1.6431
--------------------------------------------
LOOP: cpu time 75.5259: real time 75.6971
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 = -23.08148787
---------------------------------------------------
free energy TOTEN = -23.08148787 eV
energy without entropy = -23.08148787
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 46.163 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 0.1848: real time 0.1854
HAMIL1: cpu time 16.4257: real time 16.4537
LRDIAG: cpu time 1.6451: real time 1.6466
LRDIIS: cpu time 56.6233: real time 56.7036
LRDIAG: cpu time 1.7399: real time 1.7432
--------------------------------------------
LOOP: cpu time 76.6195: real time 76.7332
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 = -22.47422392
---------------------------------------------------
free energy TOTEN = -22.47422392 eV
energy without entropy = -22.47422392
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 0.1756: real time 0.1760
HAMIL1: cpu time 16.5389: real time 16.5567
LRDIAG: cpu time 1.6473: real time 1.6484
LRDIIS: cpu time 46.4859: real time 46.6502
LRDIAG: cpu time 1.7457: real time 1.7473
--------------------------------------------
LOOP: cpu time 66.5939: real time 66.7791
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 = -23.05916908
---------------------------------------------------
free energy TOTEN = -23.05916908 eV
energy without entropy = -23.05916908
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 0.1788: real time 0.1791
HAMIL1: cpu time 16.4991: real time 16.5175
LRDIAG: cpu time 1.6468: real time 1.6482
LRDIIS: cpu time 48.1339: real time 48.2026
LRDIAG: cpu time 1.6875: real time 1.6904
--------------------------------------------
LOOP: cpu time 68.1467: real time 68.2384
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 = -23.06709664
---------------------------------------------------
free energy TOTEN = -23.06709664 eV
energy without entropy = -23.06709664
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 0.1759: real time 0.1763
HAMIL1: cpu time 16.4719: real time 16.4958
LRDIAG: cpu time 1.6429: real time 1.6440
LRDIIS: cpu time 48.8438: real time 48.9087
LRDIAG: cpu time 1.6440: real time 1.6454
--------------------------------------------
LOOP: cpu time 68.7789: real time 68.8708
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 = -23.06739987
---------------------------------------------------
free energy TOTEN = -23.06739987 eV
energy without entropy = -23.06739987
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 0.1774: real time 0.1778
HAMIL1: cpu time 16.4308: real time 16.4688
LRDIAG: cpu time 1.6877: real time 1.6893
LRDIIS: cpu time 49.6658: real time 49.7394
LRDIAG: cpu time 1.6891: real time 1.6906
--------------------------------------------
LOOP: cpu time 69.6514: real time 69.7664
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 = -23.06741669
---------------------------------------------------
free energy TOTEN = -23.06741669 eV
energy without entropy = -23.06741669
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 0.1763: real time 0.1766
HAMIL1: cpu time 16.5538: real time 16.5778
LRDIAG: cpu time 1.6431: real time 1.6461
LRDIIS: cpu time 51.0249: real time 51.1972
LRDIAG: cpu time 1.6869: real time 1.6900
--------------------------------------------
LOOP: cpu time 71.0855: real time 71.2886
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 = -23.06741794
---------------------------------------------------
free energy TOTEN = -23.06741794 eV
energy without entropy = -23.06741794
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 0.1759: real time 0.1762
HAMIL1: cpu time 16.3999: real time 16.4497
LRDIAG: cpu time 1.6445: real time 1.6461
LRDIIS: cpu time 53.8917: real time 53.9595
LRDIAG: cpu time 1.6430: real time 1.6443
--------------------------------------------
LOOP: cpu time 73.7556: real time 73.8764
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 = -23.06741807
---------------------------------------------------
free energy TOTEN = -23.06741807 eV
energy without entropy = -23.06741807
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 0.1758: real time 0.1762
HAMIL1: cpu time 16.4937: real time 16.5115
LRDIAG: cpu time 1.6438: real time 1.6452
LRDIIS: cpu time 54.9287: real time 55.0136
LRDIAG: cpu time 1.6470: real time 1.6484
--------------------------------------------
LOOP: cpu time 74.8894: real time 74.9955
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 = -23.06741803
---------------------------------------------------
free energy TOTEN = -23.06741803 eV
energy without entropy = -23.06741803
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 0.2152: real time 0.2157
HAMIL1: cpu time 16.5211: real time 16.5435
LRDIAG: cpu time 1.6444: real time 1.6456
LRDIIS: cpu time 56.0331: real time 56.1359
LRDIAG: cpu time 1.6445: real time 1.6460
--------------------------------------------
LOOP: cpu time 76.0589: real time 76.1872
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 = -23.06741795
---------------------------------------------------
free energy TOTEN = -23.06741795 eV
energy without entropy = -23.06741795
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.000 46.135 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 0.1853: real time 0.1855
HAMIL1: cpu time 16.5627: real time 16.5847
LRDIAG: cpu time 1.6414: real time 1.6430
LRDIIS: cpu time 56.6595: real time 56.8313
LRDIAG: cpu time 1.7046: real time 1.7063
--------------------------------------------
LOOP: cpu time 76.7541: real time 76.9516
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 = -23.42866072
---------------------------------------------------
free energy TOTEN = -23.42866072 eV
energy without entropy = -23.42866072
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 0.1756: real time 0.1761
HAMIL1: cpu time 16.6142: real time 16.6833
LRDIAG: cpu time 1.6470: real time 1.6483
LRDIIS: cpu time 46.7101: real time 46.7711
LRDIAG: cpu time 1.7084: real time 1.7099
--------------------------------------------
LOOP: cpu time 66.8560: real time 66.9893
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 = -24.14855872
---------------------------------------------------
free energy TOTEN = -24.14855872 eV
energy without entropy = -24.14855872
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 0.1760: real time 0.1764
HAMIL1: cpu time 16.6403: real time 16.6640
LRDIAG: cpu time 1.6502: real time 1.6514
LRDIIS: cpu time 47.3506: real time 47.4653
LRDIAG: cpu time 1.6817: real time 1.6830
--------------------------------------------
LOOP: cpu time 67.4993: real time 67.6406
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 = -24.15801963
---------------------------------------------------
free energy TOTEN = -24.15801963 eV
energy without entropy = -24.15801963
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 0.1766: real time 0.1770
HAMIL1: cpu time 16.5772: real time 16.5951
LRDIAG: cpu time 1.6425: real time 1.6438
LRDIIS: cpu time 48.8330: real time 48.9038
LRDIAG: cpu time 1.6454: real time 1.6468
--------------------------------------------
LOOP: cpu time 68.8752: real time 68.9671
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 = -24.15835259
---------------------------------------------------
free energy TOTEN = -24.15835259 eV
energy without entropy = -24.15835259
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 0.1772: real time 0.1776
HAMIL1: cpu time 16.4568: real time 16.4862
LRDIAG: cpu time 1.6896: real time 1.6911
LRDIIS: cpu time 49.2996: real time 49.3849
LRDIAG: cpu time 1.6449: real time 1.6465
--------------------------------------------
LOOP: cpu time 69.2686: real time 69.3869
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 = -24.15837066
---------------------------------------------------
free energy TOTEN = -24.15837066 eV
energy without entropy = -24.15837066
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 0.2180: real time 0.2184
HAMIL1: cpu time 16.4350: real time 16.4653
LRDIAG: cpu time 1.6450: real time 1.6464
LRDIIS: cpu time 50.8035: real time 50.9664
LRDIAG: cpu time 1.6449: real time 1.6479
--------------------------------------------
LOOP: cpu time 70.7470: real time 70.9449
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 = -24.15837184
---------------------------------------------------
free energy TOTEN = -24.15837184 eV
energy without entropy = -24.15837184
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 0.1763: real time 0.1769
HAMIL1: cpu time 16.5128: real time 16.5465
LRDIAG: cpu time 1.6456: real time 1.6472
LRDIIS: cpu time 53.2550: real time 53.3309
LRDIAG: cpu time 1.6792: real time 1.6808
--------------------------------------------
LOOP: cpu time 73.2694: real time 73.3828
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 = -24.15837193
---------------------------------------------------
free energy TOTEN = -24.15837193 eV
energy without entropy = -24.15837193
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 0.1764: real time 0.1771
HAMIL1: cpu time 16.5190: real time 16.5684
LRDIAG: cpu time 1.6450: real time 1.6463
LRDIIS: cpu time 54.6265: real time 54.8195
LRDIAG: cpu time 1.6447: real time 1.6460
--------------------------------------------
LOOP: cpu time 74.6122: real time 74.8579
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 = -24.15837187
---------------------------------------------------
free energy TOTEN = -24.15837187 eV
energy without entropy = -24.15837187
----------------------------------------- Iteration 3( 9) ---------------------------------------
POT+DIJ: cpu time 0.1760: real time 0.1767
HAMIL1: cpu time 16.4624: real time 16.4932
LRDIAG: cpu time 1.7027: real time 1.7048
LRDIIS: cpu time 55.2092: real time 55.3203
LRDIAG: cpu time 1.6910: real time 1.6923
--------------------------------------------
LOOP: cpu time 75.2420: real time 75.3878
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 = -24.15837188
---------------------------------------------------
free energy TOTEN = -24.15837188 eV
energy without entropy = -24.15837188
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 48.317
dielectric tensor component 3 : -0.000 -0.000 7.545
--------------------------------------------------------------------------------------------------------
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
7.253161 0.000005 -0.000003
0.000004 7.249348 -0.000003
-0.000003 0.000011 7.544887
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
POT+DIJ: cpu time 0.1849: real time 0.1857
HAMIL1: cpu time 16.5253: real time 16.5499
LRDIAG: cpu time 1.6409: real time 1.6425
LRDIIS: cpu time 56.3157: real time 56.4500
LRDIAG: cpu time 1.7373: real time 1.7391
--------------------------------------------
LOOP: cpu time 76.4048: real time 76.5681
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 = -22.48159976
---------------------------------------------------
free energy TOTEN = -22.48159976 eV
energy without entropy = -22.48159976
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 0.1763: real time 0.1765
HAMIL1: cpu time 16.5780: real time 16.6011
LRDIAG: cpu time 1.6457: real time 1.6472
LRDIIS: cpu time 47.0448: real time 47.1118
LRDIAG: cpu time 1.7525: real time 1.7586
MIXING: cpu time 0.0027: real time 0.0027
--------------------------------------------
LOOP: cpu time 70.4497: real time 70.5517
Broyden mixing:
rms(total) = 0.69601E+00 rms(broyden)= 0.69590E+00
rms(prec ) = 0.82042E+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 = -23.07310062
---------------------------------------------------
free energy TOTEN = -23.07310062 eV
energy without entropy = -23.07310062
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 0.1778: real time 0.1783
HAMIL1: cpu time 16.4777: real time 16.5046
LRDIAG: cpu time 1.6592: real time 1.6616
LRDIIS: cpu time 47.6816: real time 47.7631
LRDIAG: cpu time 1.6780: real time 1.6791
MIXING: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 70.9135: real time 71.0301
Broyden mixing:
rms(total) = 0.41108E+00 rms(broyden)= 0.41107E+00
rms(prec ) = 0.47825E+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 = -0.43840645
-V(xc)+E(xc) XCENC = 0.25243637
PAW double counting = 1.95163391 -1.94947149
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.23865094
---------------------------------------------------
free energy TOTEN = -22.42245859 eV
energy without entropy = -22.42245859
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 0.1764: real time 0.1768
HAMIL1: cpu time 16.4361: real time 16.4635
LRDIAG: cpu time 1.6987: real time 1.6997
LRDIIS: cpu time 47.8558: real time 48.0044
LRDIAG: cpu time 1.6431: real time 1.6466
MIXING: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 71.0218: real time 71.2072
Broyden mixing:
rms(total) = 0.64098E-01 rms(broyden)= 0.64096E-01
rms(prec ) = 0.72817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2132
2.0501 2.3762
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.32917244
-V(xc)+E(xc) XCENC = 1.41712627
PAW double counting = 10.45236147 -10.43900422
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.43250471
---------------------------------------------------
free energy TOTEN = -22.33119363 eV
energy without entropy = -22.33119363
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 0.1756: real time 0.1759
HAMIL1: cpu time 16.5175: real time 16.5376
LRDIAG: cpu time 1.6964: real time 1.6982
LRDIIS: cpu time 48.4843: real time 48.6390
LRDIAG: cpu time 1.6455: real time 1.6472
MIXING: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 71.7311: real time 71.9152
Broyden mixing:
rms(total) = 0.78531E-02 rms(broyden)= 0.78521E-02
rms(prec ) = 0.85638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0302
1.5362 2.4652 2.0893
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40555947
-V(xc)+E(xc) XCENC = 1.54813896
PAW double counting = 10.36548615 -10.34996623
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52468845
---------------------------------------------------
free energy TOTEN = -22.36658904 eV
energy without entropy = -22.36658904
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 0.1759: real time 0.1764
HAMIL1: cpu time 16.4613: real time 16.5586
LRDIAG: cpu time 1.7013: real time 1.7027
LRDIIS: cpu time 50.2693: real time 50.3696
LRDIAG: cpu time 1.7114: real time 1.7162
MIXING: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 73.4873: real time 73.6969
Broyden mixing:
rms(total) = 0.37202E-02 rms(broyden)= 0.37199E-02
rms(prec ) = 0.39936E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1155
1.0589 3.0350 1.8646 2.5036
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41850661
-V(xc)+E(xc) XCENC = 1.56197690
PAW double counting = 10.14839947 -10.13294564
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53063300
---------------------------------------------------
free energy TOTEN = -22.37170888 eV
energy without entropy = -22.37170888
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 0.1762: real time 0.1765
HAMIL1: cpu time 16.4834: real time 16.5092
LRDIAG: cpu time 1.6524: real time 1.6540
LRDIIS: cpu time 48.5833: real time 48.7833
LRDIAG: cpu time 1.6830: real time 1.7048
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 71.7825: real time 72.0359
Broyden mixing:
rms(total) = 0.68390E-03 rms(broyden)= 0.68377E-03
rms(prec ) = 0.79629E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8682
2.8447 2.4377 1.9563 1.1826 0.9197
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42223480
-V(xc)+E(xc) XCENC = 1.56848627
PAW double counting = 9.94448793 -9.92914342
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53674278
---------------------------------------------------
free energy TOTEN = -22.37514678 eV
energy without entropy = -22.37514678
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 0.1752: real time 0.1756
HAMIL1: cpu time 16.4682: real time 16.5221
LRDIAG: cpu time 1.6563: real time 1.6593
LRDIIS: cpu time 50.5813: real time 50.6820
LRDIAG: cpu time 1.6399: real time 1.6415
MIXING: cpu time 0.0033: real time 0.0032
--------------------------------------------
LOOP: cpu time 73.7215: real time 73.8849
Broyden mixing:
rms(total) = 0.20363E-03 rms(broyden)= 0.20359E-03
rms(prec ) = 0.23724E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9023
2.9071 2.4577 2.1106 1.9812 0.9786 0.9786
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42473315
-V(xc)+E(xc) XCENC = 1.56923420
PAW double counting = 9.96997049 -9.95461319
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53487465
---------------------------------------------------
free energy TOTEN = -22.37501631 eV
energy without entropy = -22.37501631
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 0.1764: real time 0.1771
HAMIL1: cpu time 16.4525: real time 16.4906
LRDIAG: cpu time 1.6562: real time 1.6577
LRDIIS: cpu time 51.2710: real time 51.4700
LRDIAG: cpu time 1.6837: real time 1.6854
MIXING: cpu time 0.0031: real time 0.0031
--------------------------------------------
LOOP: cpu time 74.4347: real time 74.6797
Broyden mixing:
rms(total) = 0.40431E-04 rms(broyden)= 0.40419E-04
rms(prec ) = 0.46459E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8276
2.8881 2.4983 2.3175 1.8943 1.2418 1.0240 0.9291
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42426453
-V(xc)+E(xc) XCENC = 1.56917595
PAW double counting = 9.97147190 -9.95610499
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53535957
---------------------------------------------------
free energy TOTEN = -22.37508125 eV
energy without entropy = -22.37508125
----------------------------------------- Iteration 1( 10) ---------------------------------------
POT+DIJ: cpu time 0.1751: real time 0.1753
HAMIL1: cpu time 16.4033: real time 16.4549
LRDIAG: cpu time 1.6949: real time 1.6967
LRDIIS: cpu time 54.7383: real time 54.8476
LRDIAG: cpu time 1.6837: real time 1.6852
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 77.9034: real time 78.0761
Broyden mixing:
rms(total) = 0.19432E-04 rms(broyden)= 0.19430E-04
rms(prec ) = 0.21218E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8817
2.9470 2.7028 2.4593 2.1631 1.8666 1.0035 0.9554 0.9554
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42428809
-V(xc)+E(xc) XCENC = 1.56915996
PAW double counting = 9.97151355 -9.95614754
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53532087
---------------------------------------------------
free energy TOTEN = -22.37508300 eV
energy without entropy = -22.37508300
----------------------------------------- Iteration 1( 11) ---------------------------------------
POT+DIJ: cpu time 0.1748: real time 0.1756
HAMIL1: cpu time 16.4808: real time 16.5177
LRDIAG: cpu time 1.6509: real time 1.6530
LRDIIS: cpu time 56.5729: real time 56.7143
LRDIAG: cpu time 1.6411: real time 1.6420
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 79.7600: real time 79.9466
Broyden mixing:
rms(total) = 0.68918E-05 rms(broyden)= 0.68912E-05
rms(prec ) = 0.82951E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7878
2.9242 2.7299 2.4432 2.1830 1.9071 1.0470 1.0470 0.9556 0.8528
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42426995
-V(xc)+E(xc) XCENC = 1.56916620
PAW double counting = 9.97251951 -9.95715227
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53534955
---------------------------------------------------
free energy TOTEN = -22.37508607 eV
energy without entropy = -22.37508607
----------------------------------------- Iteration 1( 12) ---------------------------------------
POT+DIJ: cpu time 0.1746: real time 0.1749
HAMIL1: cpu time 16.5208: real time 16.5441
LRDIAG: cpu time 1.6504: real time 1.6513
LRDIIS: cpu time 59.3336: real time 59.3986
LRDIAG: cpu time 1.6419: real time 1.6429
MIXING: cpu time 0.0036: real time 0.0036
--------------------------------------------
LOOP: cpu time 82.5860: real time 82.6788
Broyden mixing:
rms(total) = 0.12268E-05 rms(broyden)= 0.12263E-05
rms(prec ) = 0.13605E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7478
2.9464 2.7141 2.4400 2.1801 1.8765 1.4760 1.0727 0.9474 0.9474 0.8775
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42427783
-V(xc)+E(xc) XCENC = 1.56916555
PAW double counting = 9.97246138 -9.95709439
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53534038
---------------------------------------------------
free energy TOTEN = -22.37508567 eV
energy without entropy = -22.37508567
----------------------------------------- Iteration 1( 13) ---------------------------------------
POT+DIJ: cpu time 0.1749: real time 0.1752
HAMIL1: cpu time 16.3602: real time 16.5469
LRDIAG: cpu time 1.6821: real time 1.6919
LRDIIS: cpu time 60.3766: real time 60.5492
LRDIAG: cpu time 1.6764: real time 1.6791
MIXING: cpu time 0.0036: real time 0.0035
--------------------------------------------
LOOP: cpu time 83.5027: real time 83.8767
Broyden mixing:
rms(total) = 0.10462E-05 rms(broyden)= 0.10461E-05
rms(prec ) = 0.12329E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7297
2.9756 2.7377 2.4344 2.2946 1.9343 1.9343 1.0570 0.9796 0.9796 0.9443
0.7548
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42427894
-V(xc)+E(xc) XCENC = 1.56916637
PAW double counting = 9.97246123 -9.95709426
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53534025
---------------------------------------------------
free energy TOTEN = -22.37508584 eV
energy without entropy = -22.37508584
----------------------------------------- Iteration 1( 14) ---------------------------------------
POT+DIJ: cpu time 0.1752: real time 0.1758
HAMIL1: cpu time 16.5018: real time 16.5286
LRDIAG: cpu time 1.6569: real time 1.6592
LRDIIS: cpu time 61.8823: real time 61.9483
LRDIAG: cpu time 1.6432: real time 1.6702
MIXING: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 85.0508: real time 85.1761
Broyden mixing:
rms(total) = 0.32563E-06 rms(broyden)= 0.32555E-06
rms(prec ) = 0.36525E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6750
2.9753 2.7545 2.3987 2.3987 2.0345 1.9289 1.0433 1.0118 1.0118 0.9426
0.8429 0.7565
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42428028
-V(xc)+E(xc) XCENC = 1.56916654
PAW double counting = 9.97246598 -9.95709904
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53533900
---------------------------------------------------
free energy TOTEN = -22.37508580 eV
energy without entropy = -22.37508580
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 44.353 0.000 -0.000
dielectric tensor component 1 : 7.008 0.000 -0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0557: real time 0.0557
FORNL : cpu time 19.8640: real time 19.8743
STRESS: cpu time 53.3054: real time 53.3780
FORCOR: cpu time 0.1226: real time 0.1225
OFIELD: cpu time 0.0007: real time 0.0007
FORLOC: cpu time 0.0568: real time 0.0568
FORNL : cpu time 19.8697: real time 19.8825
STRESS: cpu time 53.4216: real time 53.4879
FORCOR: cpu time 0.1222: real time 0.1222
OFIELD: cpu time 0.0007: real time 0.0007
FORNLD: cpu time 49.9209: real time 50.0055
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.00093 0.14121 48.58160 ( -0.00002 0.00506 1.91301)
0.14117 0.00044 -0.00009 ( 0.00506 -0.00002 -0.00000)
48.58199 -0.00027 0.00053 ( 1.91301 -0.00000 -0.00002)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00001 0.00169 0.58267
0.00169 0.00001 -0.00000
0.58267 -0.00000 0.00001
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89145 2.51680 2.68201 0.00000 0.00001 ( 0.21299 4.00000)
1.54402 4.45721 7.59107 2.65802 -0.00000 0.00002 ( 0.21269 4.00000)
0.00000 10.69729 0.01846 2.67751 -0.00000 0.00000 ( 0.21292 4.00000)
0.00000 10.69730 5.03337 2.67741 -0.00001 0.00001 ( 0.21264 4.00000)
0.00000 3.56577 2.51680 2.68201 -0.00001 0.00001 ( 0.21299 4.00000)
0.00000 1.78289 7.59107 2.65802 0.00001 -0.00000 ( 0.21269 4.00000)
1.54402 2.67431 0.01846 2.67751 0.00000 0.00001 ( 0.21292 4.00000)
1.54402 2.67433 5.03337 2.67741 -0.00001 0.00001 ( 0.21264 4.00000)
1.54402 6.24010 2.51680 2.68201 -0.00000 0.00003 ( 0.21299 4.00000)
1.54402 9.80586 7.59107 2.65801 -0.00001 -0.00001 ( 0.21269 4.00000)
0.00000 5.34864 0.01846 2.67753 0.00000 -0.00001 ( 0.21292 4.00000)
0.00000 5.34865 5.03337 2.67743 -0.00000 0.00000 ( 0.21264 4.00000)
0.00000 8.91442 2.51680 2.68201 -0.00000 0.00001 ( 0.21299 4.00000)
0.00000 7.13154 7.59107 2.65802 -0.00002 0.00003 ( 0.21269 4.00000)
1.54402 8.02296 0.01846 2.67749 -0.00000 -0.00000 ( 0.21292 4.00000)
1.54402 8.02298 5.03337 2.67742 0.00000 -0.00000 ( 0.21264 4.00000)
4.63208 0.89145 2.51680 2.68201 0.00000 0.00001 ( 0.21299 4.00000)
4.63208 4.45721 7.59107 2.65800 -0.00000 0.00000 ( 0.21269 4.00000)
3.08805 10.69729 0.01846 2.67751 -0.00001 -0.00000 ( 0.21292 4.00000)
3.08805 10.69730 5.03337 2.67741 0.00000 0.00000 ( 0.21264 4.00000)
3.08805 3.56577 2.51680 2.68200 -0.00001 0.00001 ( 0.21299 4.00000)
3.08805 1.78289 7.59107 2.65802 -0.00000 -0.00002 ( 0.21269 4.00000)
4.63208 2.67431 0.01846 2.67752 0.00000 0.00000 ( 0.21292 4.00000)
4.63208 2.67433 5.03337 2.67741 -0.00000 0.00002 ( 0.21264 4.00000)
4.63208 6.24010 2.51680 2.68201 -0.00001 0.00000 ( 0.21299 4.00000)
4.63208 9.80586 7.59107 2.65802 -0.00000 -0.00000 ( 0.21269 4.00000)
3.08805 5.34864 0.01846 2.67750 -0.00002 0.00001 ( 0.21292 4.00000)
3.08805 5.34865 5.03337 2.67741 -0.00000 0.00001 ( 0.21264 4.00000)
3.08805 8.91442 2.51680 2.68200 0.00000 0.00001 ( 0.21299 4.00000)
3.08805 7.13154 7.59107 2.65801 0.00000 0.00000 ( 0.21269 4.00000)
4.63208 8.02296 0.01846 2.67750 0.00000 -0.00001 ( 0.21292 4.00000)
4.63208 8.02298 5.03337 2.67741 -0.00001 -0.00000 ( 0.21264 4.00000)
7.72012 0.89145 2.51680 2.68200 -0.00000 -0.00000 ( 0.21299 4.00000)
7.72012 4.45721 7.59107 2.65802 0.00000 0.00000 ( 0.21269 4.00000)
6.17610 10.69729 0.01846 2.67751 -0.00000 -0.00002 ( 0.21292 4.00000)
6.17610 10.69730 5.03337 2.67739 0.00001 -0.00000 ( 0.21264 4.00000)
6.17610 3.56577 2.51680 2.68200 0.00001 0.00001 ( 0.21299 4.00000)
6.17610 1.78289 7.59107 2.65801 -0.00001 0.00003 ( 0.21269 4.00000)
7.72012 2.67431 0.01846 2.67751 -0.00002 -0.00001 ( 0.21292 4.00000)
7.72012 2.67433 5.03337 2.67743 -0.00001 0.00001 ( 0.21264 4.00000)
7.72012 6.24010 2.51680 2.68201 0.00000 -0.00000 ( 0.21299 4.00000)
7.72012 9.80586 7.59107 2.65801 0.00000 0.00002 ( 0.21269 4.00000)
6.17610 5.34864 0.01846 2.67751 0.00000 -0.00001 ( 0.21292 4.00000)
6.17610 5.34865 5.03337 2.67741 -0.00001 0.00002 ( 0.21264 4.00000)
6.17610 8.91442 2.51680 2.68201 0.00001 0.00000 ( 0.21299 4.00000)
6.17610 7.13154 7.59107 2.65801 0.00001 0.00001 ( 0.21269 4.00000)
7.72012 8.02296 0.01846 2.67751 0.00001 -0.00001 ( 0.21292 4.00000)
7.72012 8.02298 5.03337 2.67741 -0.00000 0.00002 ( 0.21264 4.00000)
10.80818 0.89145 2.51680 2.68200 -0.00000 -0.00001 ( 0.21299 4.00000)
10.80818 4.45721 7.59107 2.65802 -0.00001 -0.00000 ( 0.21269 4.00000)
9.26415 10.69729 0.01846 2.67750 0.00001 -0.00001 ( 0.21292 4.00000)
9.26415 10.69730 5.03337 2.67741 -0.00001 0.00003 ( 0.21264 4.00000)
9.26415 3.56577 2.51680 2.68201 0.00001 0.00000 ( 0.21299 4.00000)
9.26415 1.78289 7.59107 2.65802 -0.00002 0.00003 ( 0.21269 4.00000)
10.80818 2.67431 0.01846 2.67749 0.00000 -0.00001 ( 0.21292 4.00000)
10.80818 2.67433 5.03337 2.67741 0.00000 0.00000 ( 0.21264 4.00000)
10.80818 6.24010 2.51680 2.68201 0.00000 -0.00000 ( 0.21299 4.00000)
10.80818 9.80586 7.59107 2.65801 -0.00000 0.00002 ( 0.21269 4.00000)
9.26415 5.34864 0.01846 2.67751 -0.00000 -0.00000 ( 0.21292 4.00000)
9.26415 5.34865 5.03337 2.67741 -0.00000 -0.00000 ( 0.21264 4.00000)
9.26415 8.91442 2.51680 2.68202 -0.00000 -0.00002 ( 0.21299 4.00000)
9.26415 7.13154 7.59107 2.65803 0.00001 -0.00001 ( 0.21269 4.00000)
10.80818 8.02296 0.01846 2.67751 0.00000 -0.00000 ( 0.21292 4.00000)
10.80818 8.02298 5.03337 2.67743 -0.00001 0.00002 ( 0.21264 4.00000)
1.54402 0.89144 4.40878 -2.69538 0.00002 0.00002 ( -0.09006 4.00000)
1.54402 4.45721 9.50110 -2.69498 0.00002 0.00000 ( -0.08942 4.00000)
0.00000 0.00000 1.89849 -2.66094 0.00001 0.00000 ( -0.09053 4.00000)
0.00000 0.00000 6.94346 -2.63831 -0.00001 -0.00003 ( -0.08861 4.00000)
0.00000 3.56576 4.40878 -2.69539 0.00000 0.00002 ( -0.09006 4.00000)
0.00000 1.78288 9.50110 -2.69497 -0.00001 -0.00000 ( -0.08942 4.00000)
1.54402 2.67433 1.89849 -2.66091 0.00001 0.00001 ( -0.09053 4.00000)
1.54402 2.67433 6.94346 -2.63832 -0.00002 0.00001 ( -0.08861 4.00000)
1.54402 6.24009 4.40878 -2.69538 0.00002 -0.00000 ( -0.09006 4.00000)
1.54402 9.80586 9.50110 -2.69501 -0.00003 0.00000 ( -0.08942 4.00000)
0.00000 5.34865 1.89849 -2.66092 -0.00002 0.00005 ( -0.09053 4.00000)
0.00000 5.34865 6.94346 -2.63829 0.00003 0.00003 ( -0.08861 4.00000)
0.00000 8.91441 4.40878 -2.69538 0.00001 -0.00002 ( -0.09006 4.00000)
0.00000 7.13153 9.50110 -2.69499 0.00001 0.00000 ( -0.08942 4.00000)
1.54402 8.02298 1.89849 -2.66094 -0.00001 -0.00001 ( -0.09053 4.00000)
1.54402 8.02298 6.94346 -2.63830 0.00004 -0.00002 ( -0.08861 4.00000)
4.63208 0.89144 4.40878 -2.69538 -0.00002 -0.00001 ( -0.09006 4.00000)
4.63208 4.45721 9.50110 -2.69499 -0.00002 -0.00000 ( -0.08942 4.00000)
3.08805 0.00000 1.89849 -2.66091 -0.00002 0.00001 ( -0.09053 4.00000)
3.08805 0.00000 6.94346 -2.63832 0.00002 -0.00001 ( -0.08861 4.00000)
3.08805 3.56576 4.40878 -2.69539 -0.00002 -0.00001 ( -0.09006 4.00000)
3.08805 1.78288 9.50110 -2.69498 -0.00002 -0.00001 ( -0.08942 4.00000)
4.63208 2.67433 1.89849 -2.66093 -0.00001 0.00003 ( -0.09053 4.00000)
4.63208 2.67433 6.94346 -2.63831 0.00001 -0.00001 ( -0.08861 4.00000)
4.63208 6.24009 4.40878 -2.69537 -0.00001 0.00000 ( -0.09006 4.00000)
4.63208 9.80586 9.50110 -2.69499 -0.00001 0.00001 ( -0.08942 4.00000)
3.08805 5.34865 1.89849 -2.66092 -0.00003 -0.00002 ( -0.09053 4.00000)
3.08805 5.34865 6.94346 -2.63832 -0.00000 0.00000 ( -0.08861 4.00000)
3.08805 8.91441 4.40878 -2.69542 0.00001 -0.00003 ( -0.09006 4.00000)
3.08805 7.13153 9.50110 -2.69501 0.00003 -0.00001 ( -0.08942 4.00000)
4.63208 8.02298 1.89849 -2.66089 -0.00003 -0.00001 ( -0.09053 4.00000)
4.63208 8.02298 6.94346 -2.63832 0.00001 -0.00001 ( -0.08861 4.00000)
7.72012 0.89144 4.40878 -2.69541 0.00002 -0.00000 ( -0.09006 4.00000)
7.72012 4.45721 9.50110 -2.69498 -0.00000 -0.00003 ( -0.08942 4.00000)
6.17610 0.00000 1.89849 -2.66090 0.00000 -0.00001 ( -0.09053 4.00000)
6.17610 0.00000 6.94346 -2.63831 0.00001 0.00003 ( -0.08861 4.00000)
6.17610 3.56576 4.40878 -2.69540 0.00003 0.00001 ( -0.09006 4.00000)
6.17610 1.78288 9.50110 -2.69499 0.00001 0.00000 ( -0.08942 4.00000)
7.72012 2.67433 1.89849 -2.66090 -0.00004 -0.00001 ( -0.09053 4.00000)
7.72012 2.67433 6.94346 -2.63831 0.00001 -0.00001 ( -0.08861 4.00000)
7.72012 6.24009 4.40878 -2.69539 0.00001 0.00000 ( -0.09006 4.00000)
7.72012 9.80586 9.50110 -2.69501 0.00000 -0.00002 ( -0.08942 4.00000)
6.17610 5.34865 1.89849 -2.66091 -0.00002 0.00000 ( -0.09053 4.00000)
6.17610 5.34865 6.94346 -2.63832 0.00001 -0.00001 ( -0.08861 4.00000)
6.17610 8.91441 4.40878 -2.69540 0.00000 -0.00002 ( -0.09006 4.00000)
6.17610 7.13153 9.50110 -2.69501 -0.00001 -0.00002 ( -0.08942 4.00000)
7.72012 8.02298 1.89849 -2.66090 0.00001 -0.00001 ( -0.09053 4.00000)
7.72012 8.02298 6.94346 -2.63831 0.00001 -0.00001 ( -0.08861 4.00000)
10.80818 0.89144 4.40878 -2.69537 0.00001 0.00001 ( -0.09006 4.00000)
10.80818 4.45721 9.50110 -2.69500 -0.00003 0.00000 ( -0.08942 4.00000)
9.26415 0.00000 1.89849 -2.66093 -0.00002 0.00003 ( -0.09053 4.00000)
9.26415 0.00000 6.94346 -2.63830 0.00002 0.00004 ( -0.08861 4.00000)
9.26415 3.56576 4.40878 -2.69538 0.00002 -0.00001 ( -0.09006 4.00000)
9.26415 1.78288 9.50110 -2.69498 -0.00001 -0.00001 ( -0.08942 4.00000)
10.80818 2.67433 1.89849 -2.66092 -0.00001 -0.00001 ( -0.09053 4.00000)
10.80818 2.67433 6.94346 -2.63829 0.00002 0.00000 ( -0.08861 4.00000)
10.80818 6.24009 4.40878 -2.69539 -0.00001 -0.00001 ( -0.09006 4.00000)
10.80818 9.80586 9.50110 -2.69500 -0.00001 0.00001 ( -0.08942 4.00000)
9.26415 5.34865 1.89849 -2.66094 0.00000 -0.00002 ( -0.09053 4.00000)
9.26415 5.34865 6.94346 -2.63832 0.00001 -0.00001 ( -0.08861 4.00000)
9.26415 8.91441 4.40878 -2.69540 0.00002 0.00003 ( -0.09006 4.00000)
9.26415 7.13153 9.50110 -2.69499 -0.00004 -0.00003 ( -0.08942 4.00000)
10.80818 8.02298 1.89849 -2.66092 0.00000 -0.00000 ( -0.09053 4.00000)
10.80818 8.02298 6.94346 -2.63830 0.00001 0.00002 ( -0.08861 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.08541 -0.00008 0.00015
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 0.1848: real time 0.1854
HAMIL1: cpu time 16.4587: real time 16.5057
LRDIAG: cpu time 1.6399: real time 1.6409
LRDIIS: cpu time 56.3667: real time 56.5586
LRDIAG: cpu time 1.7054: real time 1.7064
--------------------------------------------
LOOP: cpu time 76.3562: real time 76.5980
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 = -22.47422392
---------------------------------------------------
free energy TOTEN = -22.47422392 eV
energy without entropy = -22.47422392
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 0.1756: real time 0.1757
HAMIL1: cpu time 16.5025: real time 16.5493
LRDIAG: cpu time 1.6479: real time 1.6489
LRDIIS: cpu time 46.6074: real time 46.6670
LRDIAG: cpu time 1.7047: real time 1.7055
MIXING: cpu time 0.0026: real time 0.0026
--------------------------------------------
LOOP: cpu time 69.8367: real time 69.9474
Broyden mixing:
rms(total) = 0.69594E+00 rms(broyden)= 0.69564E+00
rms(prec ) = 0.82016E+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 = -23.05916908
---------------------------------------------------
free energy TOTEN = -23.05916908 eV
energy without entropy = -23.05916908
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 0.1753: real time 0.1754
HAMIL1: cpu time 16.4734: real time 16.4940
LRDIAG: cpu time 1.6936: real time 1.6947
LRDIIS: cpu time 47.8987: real time 47.9669
LRDIAG: cpu time 1.6434: real time 1.6445
MIXING: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 71.0699: real time 71.1634
Broyden mixing:
rms(total) = 0.41090E+00 rms(broyden)= 0.41088E+00
rms(prec ) = 0.47805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3585
2.3585
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43836735
-V(xc)+E(xc) XCENC = 0.25267395
PAW double counting = 1.95167490 -1.94951232
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.22453611
---------------------------------------------------
free energy TOTEN = -22.40806694 eV
energy without entropy = -22.40806694
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 0.1760: real time 0.1763
HAMIL1: cpu time 16.4104: real time 16.4760
LRDIAG: cpu time 1.6544: real time 1.6554
LRDIIS: cpu time 47.9552: real time 48.0925
LRDIAG: cpu time 1.6441: real time 1.6449
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 71.0209: real time 71.2285
Broyden mixing:
rms(total) = 0.64039E-01 rms(broyden)= 0.64033E-01
rms(prec ) = 0.72736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2119
2.0432 2.3807
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.32782984
-V(xc)+E(xc) XCENC = 1.41637929
PAW double counting = 10.45496506 -10.44160595
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.41922300
---------------------------------------------------
free energy TOTEN = -22.31731445 eV
energy without entropy = -22.31731445
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 0.1752: real time 0.1756
HAMIL1: cpu time 16.5282: real time 16.5393
LRDIAG: cpu time 1.6563: real time 1.6573
LRDIIS: cpu time 48.3830: real time 48.4659
LRDIAG: cpu time 1.6427: real time 1.6436
MIXING: cpu time 0.0027: real time 0.0027
--------------------------------------------
LOOP: cpu time 71.6158: real time 71.7156
Broyden mixing:
rms(total) = 0.78861E-02 rms(broyden)= 0.78844E-02
rms(prec ) = 0.85928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0231
1.5116 2.4605 2.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40568327
-V(xc)+E(xc) XCENC = 1.54804655
PAW double counting = 10.36872396 -10.35320018
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51043344
---------------------------------------------------
free energy TOTEN = -22.35254638 eV
energy without entropy = -22.35254638
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 0.1755: real time 0.1758
HAMIL1: cpu time 16.5547: real time 16.5703
LRDIAG: cpu time 1.6509: real time 1.6520
LRDIIS: cpu time 49.8491: real time 49.8900
LRDIAG: cpu time 1.6451: real time 1.7226
MIXING: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 73.0687: real time 73.2073
Broyden mixing:
rms(total) = 0.37263E-02 rms(broyden)= 0.37257E-02
rms(prec ) = 0.40054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1031
1.0508 2.9916 1.8629 2.5069
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41778262
-V(xc)+E(xc) XCENC = 1.56150054
PAW double counting = 10.14798473 -10.13253116
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51681192
---------------------------------------------------
free energy TOTEN = -22.35764042 eV
energy without entropy = -22.35764042
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 0.1750: real time 0.1754
HAMIL1: cpu time 16.5274: real time 16.5446
LRDIAG: cpu time 1.6529: real time 1.6556
LRDIIS: cpu time 48.8282: real time 48.9371
LRDIAG: cpu time 1.6420: real time 1.6428
MIXING: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 72.0183: real time 72.1503
Broyden mixing:
rms(total) = 0.66202E-03 rms(broyden)= 0.66176E-03
rms(prec ) = 0.77620E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8687
2.8257 2.4318 1.9611 0.9374 1.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42174369
-V(xc)+E(xc) XCENC = 1.56807792
PAW double counting = 9.94449802 -9.92915714
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52274362
---------------------------------------------------
free energy TOTEN = -22.36106852 eV
energy without entropy = -22.36106852
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 0.1756: real time 0.1757
HAMIL1: cpu time 16.5472: real time 16.5918
LRDIAG: cpu time 1.6555: real time 1.6571
LRDIIS: cpu time 50.3853: real time 50.5359
LRDIAG: cpu time 1.6867: real time 1.6876
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 73.6058: real time 73.8416
Broyden mixing:
rms(total) = 0.20964E-03 rms(broyden)= 0.20953E-03
rms(prec ) = 0.24383E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8755
2.9048 2.4600 1.9625 1.9625 0.9817 0.9817
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42431136
-V(xc)+E(xc) XCENC = 1.56891319
PAW double counting = 9.96864912 -9.95329545
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52092751
---------------------------------------------------
free energy TOTEN = -22.36097200 eV
energy without entropy = -22.36097200
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 0.1757: real time 0.1763
HAMIL1: cpu time 16.4860: real time 16.4970
LRDIAG: cpu time 1.6951: real time 1.6969
LRDIIS: cpu time 51.6261: real time 51.7037
LRDIAG: cpu time 1.6426: real time 1.6434
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 74.8150: real time 74.9093
Broyden mixing:
rms(total) = 0.50455E-04 rms(broyden)= 0.50430E-04
rms(prec ) = 0.55873E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8227
2.8849 2.4951 2.3179 1.8950 1.2062 1.0319 0.9277
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42382713
-V(xc)+E(xc) XCENC = 1.56885519
PAW double counting = 9.96851410 -9.95315256
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52143280
---------------------------------------------------
free energy TOTEN = -22.36104321 eV
energy without entropy = -22.36104321
----------------------------------------- Iteration 2( 10) ---------------------------------------
POT+DIJ: cpu time 0.1767: real time 0.1771
HAMIL1: cpu time 16.5269: real time 16.5430
LRDIAG: cpu time 1.6547: real time 1.6561
LRDIIS: cpu time 55.7502: real time 55.8010
LRDIAG: cpu time 1.6446: real time 1.6729
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 78.9305: real time 79.0447
Broyden mixing:
rms(total) = 0.19523E-04 rms(broyden)= 0.19518E-04
rms(prec ) = 0.21407E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8327
2.9198 2.5624 2.4636 2.0233 1.6992 1.0615 0.9660 0.9660
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42386004
-V(xc)+E(xc) XCENC = 1.56884326
PAW double counting = 9.96960654 -9.95424445
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52138917
---------------------------------------------------
free energy TOTEN = -22.36104386 eV
energy without entropy = -22.36104386
----------------------------------------- Iteration 2( 11) ---------------------------------------
POT+DIJ: cpu time 0.1751: real time 0.1754
HAMIL1: cpu time 16.5951: real time 16.6140
LRDIAG: cpu time 1.7003: real time 1.7012
LRDIIS: cpu time 57.8060: real time 57.9025
LRDIAG: cpu time 1.6445: real time 1.6448
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 81.1137: real time 81.2359
Broyden mixing:
rms(total) = 0.89686E-05 rms(broyden)= 0.89673E-05
rms(prec ) = 0.10784E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7930
2.9255 2.7188 2.4439 2.1164 1.9056 1.1564 1.0349 0.9625 0.8727
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42384045
-V(xc)+E(xc) XCENC = 1.56885017
PAW double counting = 9.97050626 -9.95514292
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52142015
---------------------------------------------------
free energy TOTEN = -22.36104710 eV
energy without entropy = -22.36104710
----------------------------------------- Iteration 2( 12) ---------------------------------------
POT+DIJ: cpu time 0.1753: real time 0.1755
HAMIL1: cpu time 16.4798: real time 16.5203
LRDIAG: cpu time 1.6514: real time 1.6526
LRDIIS: cpu time 59.6716: real time 59.7585
LRDIAG: cpu time 1.6465: real time 1.6475
MIXING: cpu time 0.0036: real time 0.0036
--------------------------------------------
LOOP: cpu time 82.8304: real time 82.9618
Broyden mixing:
rms(total) = 0.13099E-05 rms(broyden)= 0.13081E-05
rms(prec ) = 0.13993E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7353
2.9348 2.6912 2.4380 2.1664 1.8735 1.2112 1.2112 0.9430 0.9430 0.9406
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42384946
-V(xc)+E(xc) XCENC = 1.56884865
PAW double counting = 9.97052283 -9.95515983
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52140931
---------------------------------------------------
free energy TOTEN = -22.36104711 eV
energy without entropy = -22.36104711
----------------------------------------- Iteration 2( 13) ---------------------------------------
POT+DIJ: cpu time 0.1750: real time 0.1755
HAMIL1: cpu time 16.4143: real time 16.4567
LRDIAG: cpu time 1.6924: real time 1.6931
LRDIIS: cpu time 61.2620: real time 61.3491
LRDIAG: cpu time 1.6776: real time 1.6785
MIXING: cpu time 0.0036: real time 0.0036
--------------------------------------------
LOOP: cpu time 84.4381: real time 84.5788
Broyden mixing:
rms(total) = 0.11813E-05 rms(broyden)= 0.11812E-05
rms(prec ) = 0.13971E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7060
2.9467 2.7115 2.4196 2.2509 1.8705 1.6606 1.1679 0.9903 0.9903 0.9526
0.8050
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42384950
-V(xc)+E(xc) XCENC = 1.56884939
PAW double counting = 9.97054093 -9.95517790
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52141018
---------------------------------------------------
free energy TOTEN = -22.36104726 eV
energy without entropy = -22.36104726
----------------------------------------- Iteration 2( 14) ---------------------------------------
POT+DIJ: cpu time 0.1745: real time 0.1746
HAMIL1: cpu time 16.5293: real time 16.5538
LRDIAG: cpu time 1.6860: real time 1.6892
LRDIIS: cpu time 62.3868: real time 62.5040
LRDIAG: cpu time 1.6480: real time 1.6496
MIXING: cpu time 0.0038: real time 0.0038
--------------------------------------------
LOOP: cpu time 85.6412: real time 85.7904
Broyden mixing:
rms(total) = 0.39685E-06 rms(broyden)= 0.39671E-06
rms(prec ) = 0.44234E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6698
2.9568 2.7284 2.3889 2.3889 1.8834 1.8834 1.2070 1.0232 1.0232 0.9613
0.8198 0.7729
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42385100
-V(xc)+E(xc) XCENC = 1.56884960
PAW double counting = 9.97053998 -9.95517699
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52140884
---------------------------------------------------
free energy TOTEN = -22.36104725 eV
energy without entropy = -22.36104725
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.000 44.325 0.000
dielectric tensor component 2 : 0.000 7.004 0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0558: real time 0.0558
FORNL : cpu time 19.8225: real time 19.8323
STRESS: cpu time 53.6616: real time 53.7396
FORCOR: cpu time 0.1218: real time 0.1220
OFIELD: cpu time 0.0007: real time 0.0007
FORLOC: cpu time 0.0556: real time 0.0557
FORNL : cpu time 19.8199: real time 19.9040
STRESS: cpu time 53.4387: real time 53.5239
FORCOR: cpu time 0.1220: real time 0.1222
OFIELD: cpu time 0.0007: real time 0.0007
FORNLD: cpu time 49.8602: real time 49.9346
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
0.14145 0.00019 0.00004 ( 0.00505 -0.00000 0.00000)
0.00020 -0.14108 48.57796 ( -0.00000 -0.00506 1.91307)
0.00006 48.57787 0.00010 ( 0.00000 1.91307 -0.00001)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
0.00170 0.00000 0.00000
0.00000 -0.00169 0.58262
0.00000 0.58262 0.00000
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89145 2.51680 0.00000 2.68216 0.00000 ( 0.21299 4.00000)
1.54402 4.45721 7.59107 -0.00001 2.65825 -0.00002 ( 0.21269 4.00000)
0.00000 10.69729 0.01846 0.00002 2.67769 0.00001 ( 0.21292 4.00000)
0.00000 10.69730 5.03337 -0.00000 2.67759 -0.00002 ( 0.21264 4.00000)
0.00000 3.56577 2.51680 -0.00001 2.68216 0.00001 ( 0.21299 4.00000)
0.00000 1.78289 7.59107 -0.00001 2.65825 -0.00001 ( 0.21269 4.00000)
1.54402 2.67431 0.01846 0.00000 2.67767 0.00001 ( 0.21292 4.00000)
1.54402 2.67433 5.03337 -0.00001 2.67759 -0.00002 ( 0.21264 4.00000)
1.54402 6.24010 2.51680 -0.00001 2.68217 0.00001 ( 0.21299 4.00000)
1.54402 9.80586 7.59107 -0.00000 2.65825 0.00000 ( 0.21269 4.00000)
0.00000 5.34864 0.01846 -0.00000 2.67769 0.00001 ( 0.21292 4.00000)
0.00000 5.34865 5.03337 0.00000 2.67759 -0.00002 ( 0.21264 4.00000)
0.00000 8.91442 2.51680 -0.00000 2.68215 -0.00000 ( 0.21299 4.00000)
0.00000 7.13154 7.59107 -0.00001 2.65827 -0.00001 ( 0.21269 4.00000)
1.54402 8.02296 0.01846 -0.00001 2.67767 0.00002 ( 0.21292 4.00000)
1.54402 8.02298 5.03337 -0.00000 2.67758 -0.00002 ( 0.21264 4.00000)
4.63208 0.89145 2.51680 -0.00000 2.68215 -0.00000 ( 0.21299 4.00000)
4.63208 4.45721 7.59107 -0.00000 2.65824 -0.00001 ( 0.21269 4.00000)
3.08805 10.69729 0.01846 -0.00002 2.67767 0.00001 ( 0.21292 4.00000)
3.08805 10.69730 5.03337 -0.00002 2.67757 -0.00003 ( 0.21264 4.00000)
3.08805 3.56577 2.51680 -0.00001 2.68217 0.00000 ( 0.21299 4.00000)
3.08805 1.78289 7.59107 0.00001 2.65825 -0.00001 ( 0.21269 4.00000)
4.63208 2.67431 0.01846 -0.00000 2.67767 0.00001 ( 0.21292 4.00000)
4.63208 2.67433 5.03337 -0.00001 2.67761 -0.00000 ( 0.21264 4.00000)
4.63208 6.24010 2.51680 -0.00000 2.68216 -0.00000 ( 0.21299 4.00000)
4.63208 9.80586 7.59107 0.00001 2.65823 -0.00002 ( 0.21269 4.00000)
3.08805 5.34864 0.01846 -0.00000 2.67768 0.00002 ( 0.21292 4.00000)
3.08805 5.34865 5.03337 -0.00002 2.67758 -0.00003 ( 0.21264 4.00000)
3.08805 8.91442 2.51680 -0.00002 2.68216 0.00001 ( 0.21299 4.00000)
3.08805 7.13154 7.59107 -0.00000 2.65825 -0.00001 ( 0.21269 4.00000)
4.63208 8.02296 0.01846 0.00000 2.67768 0.00001 ( 0.21292 4.00000)
4.63208 8.02298 5.03337 0.00001 2.67760 -0.00001 ( 0.21264 4.00000)
7.72012 0.89145 2.51680 0.00001 2.68216 0.00001 ( 0.21299 4.00000)
7.72012 4.45721 7.59107 0.00000 2.65825 -0.00001 ( 0.21269 4.00000)
6.17610 10.69729 0.01846 0.00000 2.67768 0.00002 ( 0.21292 4.00000)
6.17610 10.69730 5.03337 0.00002 2.67756 -0.00001 ( 0.21264 4.00000)
6.17610 3.56577 2.51680 -0.00000 2.68216 -0.00000 ( 0.21299 4.00000)
6.17610 1.78289 7.59107 -0.00000 2.65826 -0.00000 ( 0.21269 4.00000)
7.72012 2.67431 0.01846 0.00001 2.67767 0.00001 ( 0.21292 4.00000)
7.72012 2.67433 5.03337 0.00000 2.67759 -0.00002 ( 0.21264 4.00000)
7.72012 6.24010 2.51680 0.00001 2.68217 -0.00000 ( 0.21299 4.00000)
7.72012 9.80586 7.59107 -0.00000 2.65825 0.00000 ( 0.21269 4.00000)
6.17610 5.34864 0.01846 0.00002 2.67768 0.00002 ( 0.21292 4.00000)
6.17610 5.34865 5.03337 0.00000 2.67758 -0.00001 ( 0.21264 4.00000)
6.17610 8.91442 2.51680 0.00001 2.68216 0.00001 ( 0.21299 4.00000)
6.17610 7.13154 7.59107 0.00002 2.65824 0.00000 ( 0.21269 4.00000)
7.72012 8.02296 0.01846 0.00001 2.67766 0.00002 ( 0.21292 4.00000)
7.72012 8.02298 5.03337 -0.00001 2.67759 -0.00002 ( 0.21264 4.00000)
10.80818 0.89145 2.51680 -0.00001 2.68216 0.00000 ( 0.21299 4.00000)
10.80818 4.45721 7.59107 0.00000 2.65824 -0.00003 ( 0.21269 4.00000)
9.26415 10.69729 0.01846 -0.00000 2.67770 0.00003 ( 0.21292 4.00000)
9.26415 10.69730 5.03337 -0.00000 2.67759 -0.00001 ( 0.21264 4.00000)
9.26415 3.56577 2.51680 0.00001 2.68217 0.00000 ( 0.21299 4.00000)
9.26415 1.78289 7.59107 0.00001 2.65826 -0.00001 ( 0.21269 4.00000)
10.80818 2.67431 0.01846 -0.00000 2.67767 0.00003 ( 0.21292 4.00000)
10.80818 2.67433 5.03337 0.00000 2.67758 -0.00001 ( 0.21264 4.00000)
10.80818 6.24010 2.51680 0.00000 2.68216 0.00001 ( 0.21299 4.00000)
10.80818 9.80586 7.59107 -0.00002 2.65824 -0.00002 ( 0.21269 4.00000)
9.26415 5.34864 0.01846 -0.00001 2.67768 0.00001 ( 0.21292 4.00000)
9.26415 5.34865 5.03337 0.00001 2.67759 -0.00001 ( 0.21264 4.00000)
9.26415 8.91442 2.51680 0.00001 2.68215 -0.00000 ( 0.21299 4.00000)
9.26415 7.13154 7.59107 0.00001 2.65824 -0.00002 ( 0.21269 4.00000)
10.80818 8.02296 0.01846 -0.00000 2.67765 0.00002 ( 0.21292 4.00000)
10.80818 8.02298 5.03337 0.00000 2.67758 -0.00001 ( 0.21264 4.00000)
1.54402 0.89144 4.40878 0.00001 -2.69491 -0.00001 ( -0.09006 4.00000)
1.54402 4.45721 9.50110 -0.00000 -2.69444 -0.00003 ( -0.08942 4.00000)
0.00000 0.00000 1.89849 -0.00001 -2.66047 0.00001 ( -0.09053 4.00000)
0.00000 0.00000 6.94346 0.00001 -2.63775 0.00001 ( -0.08861 4.00000)
0.00000 3.56576 4.40878 -0.00001 -2.69489 -0.00002 ( -0.09006 4.00000)
0.00000 1.78288 9.50110 0.00000 -2.69444 0.00002 ( -0.08942 4.00000)
1.54402 2.67433 1.89849 -0.00001 -2.66046 0.00000 ( -0.09053 4.00000)
1.54402 2.67433 6.94346 -0.00002 -2.63778 -0.00003 ( -0.08861 4.00000)
1.54402 6.24009 4.40878 -0.00002 -2.69490 0.00002 ( -0.09006 4.00000)
1.54402 9.80586 9.50110 0.00001 -2.69444 0.00001 ( -0.08942 4.00000)
0.00000 5.34865 1.89849 -0.00001 -2.66047 -0.00001 ( -0.09053 4.00000)
0.00000 5.34865 6.94346 -0.00002 -2.63778 0.00000 ( -0.08861 4.00000)
0.00000 8.91441 4.40878 -0.00000 -2.69491 -0.00001 ( -0.09006 4.00000)
0.00000 7.13153 9.50110 0.00000 -2.69446 -0.00001 ( -0.08942 4.00000)
1.54402 8.02298 1.89849 -0.00004 -2.66047 -0.00001 ( -0.09053 4.00000)
1.54402 8.02298 6.94346 0.00002 -2.63778 -0.00001 ( -0.08861 4.00000)
4.63208 0.89144 4.40878 -0.00001 -2.69488 0.00000 ( -0.09006 4.00000)
4.63208 4.45721 9.50110 -0.00001 -2.69446 -0.00001 ( -0.08942 4.00000)
3.08805 0.00000 1.89849 -0.00003 -2.66048 0.00000 ( -0.09053 4.00000)
3.08805 0.00000 6.94346 0.00002 -2.63777 0.00000 ( -0.08861 4.00000)
3.08805 3.56576 4.40878 -0.00000 -2.69488 0.00005 ( -0.09006 4.00000)
3.08805 1.78288 9.50110 -0.00002 -2.69447 -0.00001 ( -0.08942 4.00000)
4.63208 2.67433 1.89849 -0.00001 -2.66045 -0.00003 ( -0.09053 4.00000)
4.63208 2.67433 6.94346 0.00000 -2.63776 0.00002 ( -0.08861 4.00000)
4.63208 6.24009 4.40878 0.00002 -2.69488 -0.00006 ( -0.09006 4.00000)
4.63208 9.80586 9.50110 0.00001 -2.69443 0.00001 ( -0.08942 4.00000)
3.08805 5.34865 1.89849 -0.00002 -2.66045 -0.00001 ( -0.09053 4.00000)
3.08805 5.34865 6.94346 -0.00000 -2.63774 -0.00002 ( -0.08861 4.00000)
3.08805 8.91441 4.40878 -0.00001 -2.69490 0.00003 ( -0.09006 4.00000)
3.08805 7.13153 9.50110 -0.00001 -2.69444 -0.00002 ( -0.08942 4.00000)
4.63208 8.02298 1.89849 0.00000 -2.66046 0.00000 ( -0.09053 4.00000)
4.63208 8.02298 6.94346 0.00001 -2.63777 0.00000 ( -0.08861 4.00000)
7.72012 0.89144 4.40878 -0.00001 -2.69490 0.00001 ( -0.09006 4.00000)
7.72012 4.45721 9.50110 -0.00001 -2.69445 0.00000 ( -0.08942 4.00000)
6.17610 0.00000 1.89849 0.00000 -2.66048 0.00001 ( -0.09053 4.00000)
6.17610 0.00000 6.94346 -0.00001 -2.63779 -0.00002 ( -0.08861 4.00000)
6.17610 3.56576 4.40878 0.00001 -2.69490 0.00001 ( -0.09006 4.00000)
6.17610 1.78288 9.50110 0.00001 -2.69447 -0.00001 ( -0.08942 4.00000)
7.72012 2.67433 1.89849 -0.00002 -2.66045 0.00003 ( -0.09053 4.00000)
7.72012 2.67433 6.94346 0.00004 -2.63777 0.00001 ( -0.08861 4.00000)
7.72012 6.24009 4.40878 0.00002 -2.69490 0.00003 ( -0.09006 4.00000)
7.72012 9.80586 9.50110 0.00001 -2.69444 0.00001 ( -0.08942 4.00000)
6.17610 5.34865 1.89849 -0.00001 -2.66046 -0.00001 ( -0.09053 4.00000)
6.17610 5.34865 6.94346 -0.00000 -2.63779 -0.00003 ( -0.08861 4.00000)
6.17610 8.91441 4.40878 -0.00001 -2.69489 0.00004 ( -0.09006 4.00000)
6.17610 7.13153 9.50110 0.00001 -2.69446 -0.00001 ( -0.08942 4.00000)
7.72012 8.02298 1.89849 -0.00001 -2.66049 0.00001 ( -0.09053 4.00000)
7.72012 8.02298 6.94346 -0.00002 -2.63778 -0.00001 ( -0.08861 4.00000)
10.80818 0.89144 4.40878 0.00000 -2.69489 0.00003 ( -0.09006 4.00000)
10.80818 4.45721 9.50110 0.00002 -2.69444 0.00000 ( -0.08942 4.00000)
9.26415 0.00000 1.89849 0.00001 -2.66045 0.00000 ( -0.09053 4.00000)
9.26415 0.00000 6.94346 0.00001 -2.63776 0.00000 ( -0.08861 4.00000)
9.26415 3.56576 4.40878 -0.00000 -2.69489 0.00005 ( -0.09006 4.00000)
9.26415 1.78288 9.50110 -0.00000 -2.69445 0.00002 ( -0.08942 4.00000)
10.80818 2.67433 1.89849 -0.00002 -2.66047 -0.00001 ( -0.09053 4.00000)
10.80818 2.67433 6.94346 -0.00001 -2.63777 -0.00001 ( -0.08861 4.00000)
10.80818 6.24009 4.40878 -0.00002 -2.69489 0.00004 ( -0.09006 4.00000)
10.80818 9.80586 9.50110 -0.00001 -2.69445 -0.00002 ( -0.08942 4.00000)
9.26415 5.34865 1.89849 0.00001 -2.66048 0.00000 ( -0.09053 4.00000)
9.26415 5.34865 6.94346 0.00004 -2.63774 0.00001 ( -0.08861 4.00000)
9.26415 8.91441 4.40878 0.00001 -2.69488 -0.00003 ( -0.09006 4.00000)
9.26415 7.13153 9.50110 -0.00002 -2.69447 -0.00001 ( -0.08942 4.00000)
10.80818 8.02298 1.89849 -0.00001 -2.66048 -0.00002 ( -0.09053 4.00000)
10.80818 8.02298 6.94346 0.00001 -2.63772 0.00000 ( -0.08861 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00018 0.12958 -0.00002
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 0.1852: real time 0.1859
HAMIL1: cpu time 16.4501: real time 16.5591
LRDIAG: cpu time 1.6409: real time 1.6420
LRDIIS: cpu time 56.5761: real time 56.6921
LRDIAG: cpu time 1.7423: real time 1.7438
--------------------------------------------
LOOP: cpu time 76.5953: real time 76.8236
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 = -23.42866072
---------------------------------------------------
free energy TOTEN = -23.42866072 eV
energy without entropy = -23.42866072
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 0.1762: real time 0.1762
HAMIL1: cpu time 16.4165: real time 16.4570
LRDIAG: cpu time 1.6502: real time 1.6511
LRDIIS: cpu time 46.5882: real time 46.7049
LRDIAG: cpu time 1.7507: real time 1.7525
MIXING: cpu time 0.0026: real time 0.0026
--------------------------------------------
LOOP: cpu time 69.7909: real time 69.9559
Broyden mixing:
rms(total) = 0.70113E+00 rms(broyden)= 0.70073E+00
rms(prec ) = 0.82327E+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 = -24.14855872
---------------------------------------------------
free energy TOTEN = -24.14855872 eV
energy without entropy = -24.14855872
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 0.1756: real time 0.1757
HAMIL1: cpu time 16.4887: real time 16.5364
LRDIAG: cpu time 1.7009: real time 1.7018
LRDIIS: cpu time 46.6869: real time 46.8910
LRDIAG: cpu time 1.6894: real time 1.7113
MIXING: cpu time 0.0026: real time 0.0026
--------------------------------------------
LOOP: cpu time 70.0097: real time 70.2872
Broyden mixing:
rms(total) = 0.41504E+00 rms(broyden)= 0.41501E+00
rms(prec ) = 0.48131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3703
2.3703
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43570968
-V(xc)+E(xc) XCENC = 0.25535407
PAW double counting = 1.95505213 -1.95267269
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.34497596
---------------------------------------------------
free energy TOTEN = -23.52295213 eV
energy without entropy = -23.52295213
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 0.1760: real time 0.1764
HAMIL1: cpu time 16.5617: real time 16.5719
LRDIAG: cpu time 1.6551: real time 1.6558
LRDIIS: cpu time 48.2859: real time 48.4557
LRDIAG: cpu time 1.6421: real time 1.6429
MIXING: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 71.5748: real time 71.7588
Broyden mixing:
rms(total) = 0.62973E-01 rms(broyden)= 0.62968E-01
rms(prec ) = 0.71694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1793
1.9603 2.3983
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33394899
-V(xc)+E(xc) XCENC = 1.44025913
PAW double counting = 10.68676151 -10.67211527
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.56110405
---------------------------------------------------
free energy TOTEN = -23.44014766 eV
energy without entropy = -23.44014766
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 0.1763: real time 0.1768
HAMIL1: cpu time 16.5779: real time 16.5923
LRDIAG: cpu time 1.6564: real time 1.6580
LRDIIS: cpu time 48.4814: real time 48.5607
LRDIAG: cpu time 1.6438: real time 1.6447
MIXING: cpu time 0.0026: real time 0.0026
--------------------------------------------
LOOP: cpu time 71.8705: real time 71.9704
Broyden mixing:
rms(total) = 0.99190E-02 rms(broyden)= 0.99171E-02
rms(prec ) = 0.10991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9932
1.4290 2.4348 2.1158
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41294771
-V(xc)+E(xc) XCENC = 1.56688568
PAW double counting = 10.78526275 -10.76848950
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64346457
---------------------------------------------------
free energy TOTEN = -23.47275335 eV
energy without entropy = -23.47275335
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 0.1755: real time 0.1756
HAMIL1: cpu time 16.4698: real time 16.5207
LRDIAG: cpu time 1.6542: real time 1.6554
LRDIIS: cpu time 49.7090: real time 49.8007
LRDIAG: cpu time 1.6439: real time 1.6448
MIXING: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 72.9215: real time 73.0688
Broyden mixing:
rms(total) = 0.38302E-02 rms(broyden)= 0.38295E-02
rms(prec ) = 0.41671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8856
1.0171 1.6567 2.4343 2.4343
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42329832
-V(xc)+E(xc) XCENC = 1.58214339
PAW double counting = 10.56923211 -10.55245809
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65417935
---------------------------------------------------
free energy TOTEN = -23.47856026 eV
energy without entropy = -23.47856026
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 0.1754: real time 0.1758
HAMIL1: cpu time 16.4853: real time 16.5004
LRDIAG: cpu time 1.6527: real time 1.6536
LRDIIS: cpu time 49.5204: real time 49.6940
LRDIAG: cpu time 1.6415: real time 1.6436
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 72.6969: real time 72.8937
Broyden mixing:
rms(total) = 0.14019E-02 rms(broyden)= 0.14017E-02
rms(prec ) = 0.16016E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8876
2.7803 2.4256 1.9519 0.9699 1.3105
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42670453
-V(xc)+E(xc) XCENC = 1.58682794
PAW double counting = 10.44863266 -10.43192489
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65761388
---------------------------------------------------
free energy TOTEN = -23.48078271 eV
energy without entropy = -23.48078271
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 0.1750: real time 0.1751
HAMIL1: cpu time 16.4851: real time 16.5513
LRDIAG: cpu time 1.6995: real time 1.7004
LRDIIS: cpu time 50.5993: real time 50.6770
LRDIAG: cpu time 1.6441: real time 1.6458
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 73.8265: real time 73.9754
Broyden mixing:
rms(total) = 0.18332E-03 rms(broyden)= 0.18314E-03
rms(prec ) = 0.20657E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7866
2.8458 2.4514 1.9256 1.3549 1.0710 1.0710
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43108283
-V(xc)+E(xc) XCENC = 1.59033779
PAW double counting = 10.39540672 -10.37873200
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65792291
---------------------------------------------------
free energy TOTEN = -23.48199323 eV
energy without entropy = -23.48199323
----------------------------------------- Iteration 3( 9) ---------------------------------------
POT+DIJ: cpu time 0.2145: real time 0.2149
HAMIL1: cpu time 16.6610: real time 16.6724
LRDIAG: cpu time 1.6532: real time 1.6541
LRDIIS: cpu time 52.0143: real time 52.2481
LRDIAG: cpu time 1.6751: real time 1.6803
MIXING: cpu time 0.0031: real time 0.0031
--------------------------------------------
LOOP: cpu time 75.4350: real time 75.6976
Broyden mixing:
rms(total) = 0.93557E-04 rms(broyden)= 0.93532E-04
rms(prec ) = 0.10111E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8077
2.8615 2.4055 2.1923 1.8561 0.9475 1.2539 1.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43090110
-V(xc)+E(xc) XCENC = 1.59036477
PAW double counting = 10.39214913 -10.37547326
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65820731
---------------------------------------------------
free energy TOTEN = -23.48206777 eV
energy without entropy = -23.48206777
----------------------------------------- Iteration 3( 10) ---------------------------------------
POT+DIJ: cpu time 0.1756: real time 0.1761
HAMIL1: cpu time 16.4742: real time 16.5223
LRDIAG: cpu time 1.7048: real time 1.7130
LRDIIS: cpu time 54.4635: real time 54.5731
LRDIAG: cpu time 1.6874: real time 1.6881
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 77.7046: real time 77.8771
Broyden mixing:
rms(total) = 0.26752E-04 rms(broyden)= 0.26744E-04
rms(prec ) = 0.30745E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7918
2.8997 2.5192 2.3683 1.9870 1.0024 1.0024 1.2775 1.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43102382
-V(xc)+E(xc) XCENC = 1.59043428
PAW double counting = 10.39461691 -10.37793742
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65817393
---------------------------------------------------
free energy TOTEN = -23.48208399 eV
energy without entropy = -23.48208399
----------------------------------------- Iteration 3( 11) ---------------------------------------
POT+DIJ: cpu time 0.1764: real time 0.1765
HAMIL1: cpu time 16.5959: real time 16.6080
LRDIAG: cpu time 1.6528: real time 1.6538
LRDIIS: cpu time 56.4220: real time 56.5434
LRDIAG: cpu time 1.6440: real time 1.6450
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 79.7513: real time 79.9085
Broyden mixing:
rms(total) = 0.11599E-04 rms(broyden)= 0.11597E-04
rms(prec ) = 0.13955E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7376
2.8869 2.6375 2.4462 1.9245 1.5328 1.1567 1.1567 0.9486 0.9486
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43096504
-V(xc)+E(xc) XCENC = 1.59042006
PAW double counting = 10.39509641 -10.37841597
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65822495
---------------------------------------------------
free energy TOTEN = -23.48208950 eV
energy without entropy = -23.48208950
----------------------------------------- Iteration 3( 12) ---------------------------------------
POT+DIJ: cpu time 0.1761: real time 0.1764
HAMIL1: cpu time 16.5144: real time 16.5259
LRDIAG: cpu time 1.6544: real time 1.6559
LRDIIS: cpu time 59.2330: real time 59.3311
LRDIAG: cpu time 1.6437: real time 1.6451
MIXING: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 82.4562: real time 82.5714
Broyden mixing:
rms(total) = 0.36858E-05 rms(broyden)= 0.36845E-05
rms(prec ) = 0.43456E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7468
2.9546 2.6626 2.4615 2.1702 1.9087 1.3117 1.0390 1.0390 0.9604 0.9604
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43098469
-V(xc)+E(xc) XCENC = 1.59042414
PAW double counting = 10.39535390 -10.37867349
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65820893
---------------------------------------------------
free energy TOTEN = -23.48208907 eV
energy without entropy = -23.48208907
----------------------------------------- Iteration 3( 13) ---------------------------------------
POT+DIJ: cpu time 0.1764: real time 0.1765
HAMIL1: cpu time 16.4441: real time 16.4880
LRDIAG: cpu time 1.6675: real time 1.6719
LRDIIS: cpu time 60.3336: real time 60.4494
LRDIAG: cpu time 1.6445: real time 1.6453
MIXING: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 83.4744: real time 83.6425
Broyden mixing:
rms(total) = 0.19948E-05 rms(broyden)= 0.19943E-05
rms(prec ) = 0.24950E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7056
3.0088 2.7311 2.4063 2.2252 1.9039 1.3287 1.3287 1.0404 1.0404 0.9564
0.7913
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43098443
-V(xc)+E(xc) XCENC = 1.59042547
PAW double counting = 10.39546749 -10.37878709
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65821126
---------------------------------------------------
free energy TOTEN = -23.48208982 eV
energy without entropy = -23.48208982
----------------------------------------- Iteration 3( 14) ---------------------------------------
POT+DIJ: cpu time 0.1754: real time 0.1756
HAMIL1: cpu time 16.5548: real time 16.5792
LRDIAG: cpu time 1.6899: real time 1.6914
LRDIIS: cpu time 62.3476: real time 62.4189
LRDIAG: cpu time 1.6447: real time 1.6456
MIXING: cpu time 0.0038: real time 0.0038
--------------------------------------------
LOOP: cpu time 85.5902: real time 85.7064
Broyden mixing:
rms(total) = 0.62550E-06 rms(broyden)= 0.62475E-06
rms(prec ) = 0.76879E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6778
3.0019 2.7553 2.4184 2.2695 1.9523 1.5824 1.1950 1.1950 1.1542 0.9517
0.9122 0.7455
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43098362
-V(xc)+E(xc) XCENC = 1.59042481
PAW double counting = 10.39545694 -10.37877657
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65821146
---------------------------------------------------
free energy TOTEN = -23.48208990 eV
energy without entropy = -23.48208990
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 46.565
dielectric tensor component 3 : -0.000 -0.000 7.308
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0564: real time 0.0564
FORNL : cpu time 19.7645: real time 19.8652
STRESS: cpu time 53.4143: real time 53.5055
FORCOR: cpu time 0.1223: real time 0.1225
OFIELD: cpu time 0.0007: real time 0.0007
FORLOC: cpu time 0.0558: real time 0.0558
FORNL : cpu time 19.8796: real time 19.9234
STRESS: cpu time 53.2985: real time 53.4633
FORCOR: cpu time 0.1225: real time 0.1225
OFIELD: cpu time 0.0007: real time 0.0007
FORNLD: cpu time 50.0124: real time 50.0785
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
43.46256 0.00008 -0.00010 ( 1.94653 -0.00000 -0.00000)
0.00009 43.46211 -0.00006 ( -0.00000 1.94649 -0.00000)
-0.00007 -0.00001-81.58147 ( -0.00000 -0.00000 -3.82913)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.52127 0.00000 -0.00000
0.00000 0.52127 -0.00000
-0.00000 -0.00000 -0.97846
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89145 2.51680 0.00001 -0.00001 2.66522 ( 0.21299 4.00000)
1.54402 4.45721 7.59107 -0.00000 -0.00001 2.59433 ( 0.21269 4.00000)
0.00000 10.69729 0.01846 -0.00001 0.00002 2.88531 ( 0.21292 4.00000)
0.00000 10.69730 5.03337 0.00001 0.00001 2.93298 ( 0.21264 4.00000)
0.00000 3.56577 2.51680 -0.00000 -0.00001 2.66524 ( 0.21299 4.00000)
0.00000 1.78289 7.59107 0.00000 0.00000 2.59434 ( 0.21269 4.00000)
1.54402 2.67431 0.01846 -0.00000 0.00003 2.88529 ( 0.21292 4.00000)
1.54402 2.67433 5.03337 -0.00000 0.00001 2.93297 ( 0.21264 4.00000)
1.54402 6.24010 2.51680 0.00001 -0.00001 2.66523 ( 0.21299 4.00000)
1.54402 9.80586 7.59107 -0.00001 0.00001 2.59433 ( 0.21269 4.00000)
0.00000 5.34864 0.01846 0.00001 0.00002 2.88531 ( 0.21292 4.00000)
0.00000 5.34865 5.03337 0.00000 -0.00001 2.93296 ( 0.21264 4.00000)
0.00000 8.91442 2.51680 0.00001 0.00001 2.66522 ( 0.21299 4.00000)
0.00000 7.13154 7.59107 0.00000 0.00001 2.59435 ( 0.21269 4.00000)
1.54402 8.02296 0.01846 -0.00001 0.00001 2.88530 ( 0.21292 4.00000)
1.54402 8.02298 5.03337 0.00002 -0.00002 2.93299 ( 0.21264 4.00000)
4.63208 0.89145 2.51680 -0.00001 -0.00001 2.66521 ( 0.21299 4.00000)
4.63208 4.45721 7.59107 -0.00001 0.00002 2.59434 ( 0.21269 4.00000)
3.08805 10.69729 0.01846 -0.00001 0.00002 2.88529 ( 0.21292 4.00000)
3.08805 10.69730 5.03337 -0.00001 -0.00000 2.93296 ( 0.21264 4.00000)
3.08805 3.56577 2.51680 0.00002 -0.00000 2.66522 ( 0.21299 4.00000)
3.08805 1.78289 7.59107 0.00001 -0.00000 2.59432 ( 0.21269 4.00000)
4.63208 2.67431 0.01846 0.00001 0.00000 2.88529 ( 0.21292 4.00000)
4.63208 2.67433 5.03337 -0.00002 0.00002 2.93298 ( 0.21264 4.00000)
4.63208 6.24010 2.51680 -0.00000 -0.00001 2.66520 ( 0.21299 4.00000)
4.63208 9.80586 7.59107 -0.00002 0.00001 2.59429 ( 0.21269 4.00000)
3.08805 5.34864 0.01846 0.00001 -0.00001 2.88531 ( 0.21292 4.00000)
3.08805 5.34865 5.03337 0.00000 -0.00001 2.93297 ( 0.21264 4.00000)
3.08805 8.91442 2.51680 -0.00002 -0.00001 2.66522 ( 0.21299 4.00000)
3.08805 7.13154 7.59107 -0.00002 -0.00000 2.59434 ( 0.21269 4.00000)
4.63208 8.02296 0.01846 -0.00001 0.00000 2.88527 ( 0.21292 4.00000)
4.63208 8.02298 5.03337 -0.00001 -0.00002 2.93295 ( 0.21264 4.00000)
7.72012 0.89145 2.51680 0.00002 -0.00001 2.66521 ( 0.21299 4.00000)
7.72012 4.45721 7.59107 -0.00001 0.00001 2.59432 ( 0.21269 4.00000)
6.17610 10.69729 0.01846 0.00002 0.00003 2.88528 ( 0.21292 4.00000)
6.17610 10.69730 5.03337 -0.00000 -0.00001 2.93297 ( 0.21264 4.00000)
6.17610 3.56577 2.51680 -0.00001 0.00001 2.66521 ( 0.21299 4.00000)
6.17610 1.78289 7.59107 -0.00001 0.00000 2.59431 ( 0.21269 4.00000)
7.72012 2.67431 0.01846 0.00001 0.00001 2.88531 ( 0.21292 4.00000)
7.72012 2.67433 5.03337 0.00001 0.00001 2.93298 ( 0.21264 4.00000)
7.72012 6.24010 2.51680 -0.00000 -0.00002 2.66519 ( 0.21299 4.00000)
7.72012 9.80586 7.59107 -0.00000 0.00003 2.59434 ( 0.21269 4.00000)
6.17610 5.34864 0.01846 0.00001 0.00002 2.88530 ( 0.21292 4.00000)
6.17610 5.34865 5.03337 -0.00001 0.00001 2.93298 ( 0.21264 4.00000)
6.17610 8.91442 2.51680 0.00002 -0.00001 2.66521 ( 0.21299 4.00000)
6.17610 7.13154 7.59107 -0.00001 -0.00001 2.59433 ( 0.21269 4.00000)
7.72012 8.02296 0.01846 0.00000 0.00002 2.88530 ( 0.21292 4.00000)
7.72012 8.02298 5.03337 -0.00001 0.00001 2.93296 ( 0.21264 4.00000)
10.80818 0.89145 2.51680 0.00002 0.00000 2.66522 ( 0.21299 4.00000)
10.80818 4.45721 7.59107 -0.00000 0.00002 2.59433 ( 0.21269 4.00000)
9.26415 10.69729 0.01846 -0.00000 -0.00000 2.88529 ( 0.21292 4.00000)
9.26415 10.69730 5.03337 0.00001 0.00003 2.93296 ( 0.21264 4.00000)
9.26415 3.56577 2.51680 0.00001 0.00000 2.66520 ( 0.21299 4.00000)
9.26415 1.78289 7.59107 -0.00002 0.00002 2.59433 ( 0.21269 4.00000)
10.80818 2.67431 0.01846 -0.00001 0.00004 2.88530 ( 0.21292 4.00000)
10.80818 2.67433 5.03337 0.00002 -0.00000 2.93296 ( 0.21264 4.00000)
10.80818 6.24010 2.51680 0.00001 -0.00001 2.66520 ( 0.21299 4.00000)
10.80818 9.80586 7.59107 0.00000 0.00000 2.59435 ( 0.21269 4.00000)
9.26415 5.34864 0.01846 -0.00001 0.00001 2.88530 ( 0.21292 4.00000)
9.26415 5.34865 5.03337 0.00002 -0.00000 2.93297 ( 0.21264 4.00000)
9.26415 8.91442 2.51680 -0.00000 -0.00000 2.66519 ( 0.21299 4.00000)
9.26415 7.13154 7.59107 -0.00000 0.00002 2.59433 ( 0.21269 4.00000)
10.80818 8.02296 0.01846 0.00001 0.00000 2.88529 ( 0.21292 4.00000)
10.80818 8.02298 5.03337 0.00002 0.00001 2.93300 ( 0.21264 4.00000)
1.54402 0.89144 4.40878 0.00001 -0.00004 -2.75359 ( -0.09006 4.00000)
1.54402 4.45721 9.50110 0.00001 0.00000 -2.71213 ( -0.08942 4.00000)
0.00000 0.00000 1.89849 0.00001 0.00000 -2.83716 ( -0.09053 4.00000)
0.00000 0.00000 6.94346 0.00002 0.00001 -2.76938 ( -0.08861 4.00000)
0.00000 3.56576 4.40878 0.00002 0.00001 -2.75356 ( -0.09006 4.00000)
0.00000 1.78288 9.50110 0.00001 -0.00000 -2.71211 ( -0.08942 4.00000)
1.54402 2.67433 1.89849 0.00002 -0.00001 -2.83715 ( -0.09053 4.00000)
1.54402 2.67433 6.94346 -0.00001 -0.00001 -2.76939 ( -0.08861 4.00000)
1.54402 6.24009 4.40878 -0.00003 -0.00002 -2.75356 ( -0.09006 4.00000)
1.54402 9.80586 9.50110 -0.00002 -0.00001 -2.71215 ( -0.08942 4.00000)
0.00000 5.34865 1.89849 -0.00001 0.00004 -2.83716 ( -0.09053 4.00000)
0.00000 5.34865 6.94346 -0.00002 -0.00002 -2.76936 ( -0.08861 4.00000)
0.00000 8.91441 4.40878 0.00000 0.00002 -2.75356 ( -0.09006 4.00000)
0.00000 7.13153 9.50110 0.00003 0.00001 -2.71213 ( -0.08942 4.00000)
1.54402 8.02298 1.89849 0.00002 -0.00001 -2.83715 ( -0.09053 4.00000)
1.54402 8.02298 6.94346 0.00001 -0.00002 -2.76937 ( -0.08861 4.00000)
4.63208 0.89144 4.40878 0.00002 -0.00003 -2.75360 ( -0.09006 4.00000)
4.63208 4.45721 9.50110 -0.00006 0.00002 -2.71216 ( -0.08942 4.00000)
3.08805 0.00000 1.89849 -0.00002 0.00002 -2.83720 ( -0.09053 4.00000)
3.08805 0.00000 6.94346 0.00001 -0.00001 -2.76940 ( -0.08861 4.00000)
3.08805 3.56576 4.40878 0.00003 -0.00002 -2.75356 ( -0.09006 4.00000)
3.08805 1.78288 9.50110 0.00001 -0.00003 -2.71217 ( -0.08942 4.00000)
4.63208 2.67433 1.89849 -0.00004 0.00003 -2.83719 ( -0.09053 4.00000)
4.63208 2.67433 6.94346 0.00003 0.00000 -2.76936 ( -0.08861 4.00000)
4.63208 6.24009 4.40878 0.00000 0.00004 -2.75357 ( -0.09006 4.00000)
4.63208 9.80586 9.50110 -0.00001 -0.00004 -2.71219 ( -0.08942 4.00000)
3.08805 5.34865 1.89849 0.00001 -0.00002 -2.83716 ( -0.09053 4.00000)
3.08805 5.34865 6.94346 0.00004 0.00001 -2.76938 ( -0.08861 4.00000)
3.08805 8.91441 4.40878 -0.00001 -0.00003 -2.75358 ( -0.09006 4.00000)
3.08805 7.13153 9.50110 0.00001 0.00003 -2.71215 ( -0.08942 4.00000)
4.63208 8.02298 1.89849 0.00001 -0.00006 -2.83722 ( -0.09053 4.00000)
4.63208 8.02298 6.94346 -0.00001 -0.00000 -2.76941 ( -0.08861 4.00000)
7.72012 0.89144 4.40878 0.00002 -0.00001 -2.75357 ( -0.09006 4.00000)
7.72012 4.45721 9.50110 -0.00001 0.00000 -2.71218 ( -0.08942 4.00000)
6.17610 0.00000 1.89849 -0.00001 0.00003 -2.83719 ( -0.09053 4.00000)
6.17610 0.00000 6.94346 0.00001 -0.00001 -2.76943 ( -0.08861 4.00000)
6.17610 3.56576 4.40878 0.00002 0.00001 -2.75356 ( -0.09006 4.00000)
6.17610 1.78288 9.50110 -0.00003 0.00002 -2.71217 ( -0.08942 4.00000)
7.72012 2.67433 1.89849 0.00003 -0.00002 -2.83721 ( -0.09053 4.00000)
7.72012 2.67433 6.94346 0.00004 -0.00004 -2.76935 ( -0.08861 4.00000)
7.72012 6.24009 4.40878 0.00000 -0.00002 -2.75362 ( -0.09006 4.00000)
7.72012 9.80586 9.50110 0.00001 0.00002 -2.71217 ( -0.08942 4.00000)
6.17610 5.34865 1.89849 0.00002 -0.00001 -2.83719 ( -0.09053 4.00000)
6.17610 5.34865 6.94346 -0.00001 0.00000 -2.76938 ( -0.08861 4.00000)
6.17610 8.91441 4.40878 0.00000 -0.00002 -2.75361 ( -0.09006 4.00000)
6.17610 7.13153 9.50110 -0.00003 -0.00001 -2.71219 ( -0.08942 4.00000)
7.72012 8.02298 1.89849 -0.00004 0.00002 -2.83719 ( -0.09053 4.00000)
7.72012 8.02298 6.94346 0.00002 0.00001 -2.76937 ( -0.08861 4.00000)
10.80818 0.89144 4.40878 0.00000 -0.00001 -2.75356 ( -0.09006 4.00000)
10.80818 4.45721 9.50110 0.00001 -0.00001 -2.71217 ( -0.08942 4.00000)
9.26415 0.00000 1.89849 -0.00002 -0.00004 -2.83722 ( -0.09053 4.00000)
9.26415 0.00000 6.94346 -0.00002 -0.00003 -2.76936 ( -0.08861 4.00000)
9.26415 3.56576 4.40878 -0.00002 -0.00003 -2.75358 ( -0.09006 4.00000)
9.26415 1.78288 9.50110 -0.00000 0.00002 -2.71215 ( -0.08942 4.00000)
10.80818 2.67433 1.89849 0.00001 0.00004 -2.83716 ( -0.09053 4.00000)
10.80818 2.67433 6.94346 -0.00001 0.00001 -2.76939 ( -0.08861 4.00000)
10.80818 6.24009 4.40878 0.00001 -0.00004 -2.75351 ( -0.09006 4.00000)
10.80818 9.80586 9.50110 0.00000 0.00005 -2.71213 ( -0.08942 4.00000)
9.26415 5.34865 1.89849 -0.00000 0.00004 -2.83721 ( -0.09053 4.00000)
9.26415 5.34865 6.94346 0.00001 -0.00002 -2.76939 ( -0.08861 4.00000)
9.26415 8.91441 4.40878 0.00002 0.00001 -2.75359 ( -0.09006 4.00000)
9.26415 7.13153 9.50110 -0.00004 0.00002 -2.71217 ( -0.08942 4.00000)
10.80818 8.02298 1.89849 0.00000 -0.00005 -2.83722 ( -0.09053 4.00000)
10.80818 8.02298 6.94346 0.00002 -0.00001 -2.76933 ( -0.08861 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00016 0.00012 0.08826
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.007917 0.000005 -0.000003
0.000004 7.004128 -0.000003
-0.000002 0.000011 7.307671
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.007917 0.000005 -0.000003
0.000004 7.004128 -0.000003
-0.000002 0.000011 7.307671
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00093 0.00044 0.00053 0.14117 -0.00027 48.58160
y 0.14145 -0.14108 0.00010 0.00020 48.57787 0.00004
z 43.46256 43.46211 -81.58147 0.00009 -0.00001 -0.00010
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 0.00169 -0.00000 0.58267
y 0.00170 -0.00169 0.00000 0.00000 0.58262 0.00000
z 0.52127 0.52127 -0.97846 0.00000 -0.00000 -0.00000
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 2.68135 0.00000 0.00001
2 0.00000 2.68115 0.00000
3 0.00001 -0.00001 2.66453
ion 2
1 2.65735 0.00000 0.00001
2 -0.00001 2.65724 -0.00002
3 -0.00000 -0.00001 2.59364
ion 3
1 2.67684 -0.00000 0.00000
2 0.00002 2.67668 0.00001
3 -0.00001 0.00002 2.88463
ion 4
1 2.67674 -0.00001 0.00001
2 -0.00000 2.67658 -0.00002
3 0.00001 0.00001 2.93229
ion 5
1 2.68134 -0.00001 0.00001
2 -0.00001 2.68115 0.00001
3 -0.00000 -0.00001 2.66455
ion 6
1 2.65735 0.00001 -0.00000
2 -0.00000 2.65724 -0.00001
3 0.00000 0.00000 2.59365
ion 7
1 2.67684 0.00000 0.00001
2 0.00001 2.67666 0.00001
3 -0.00000 0.00003 2.88460
ion 8
1 2.67675 -0.00001 0.00001
2 -0.00000 2.67658 -0.00002
3 -0.00000 0.00000 2.93228
ion 9
1 2.68134 -0.00000 0.00003
2 -0.00001 2.68115 0.00001
3 0.00001 -0.00001 2.66454
ion 10
1 2.65735 -0.00000 -0.00001
2 -0.00000 2.65723 0.00000
3 -0.00001 0.00001 2.59364
ion 11
1 2.67686 0.00000 -0.00001
2 -0.00000 2.67668 0.00001
3 0.00001 0.00002 2.88462
ion 12
1 2.67676 -0.00000 -0.00000
2 0.00000 2.67658 -0.00002
3 0.00000 -0.00001 2.93227
ion 13
1 2.68134 -0.00000 0.00001
2 -0.00000 2.68113 -0.00000
3 0.00001 0.00001 2.66453
ion 14
1 2.65735 -0.00002 0.00003
2 -0.00001 2.65726 -0.00001
3 0.00000 0.00001 2.59366
ion 15
1 2.67682 -0.00000 -0.00000
2 -0.00001 2.67666 0.00002
3 -0.00001 0.00001 2.88461
ion 16
1 2.67675 0.00000 -0.00000
2 -0.00000 2.67657 -0.00002
3 0.00002 -0.00002 2.93230
ion 17
1 2.68135 0.00000 0.00001
2 -0.00000 2.68114 -0.00000
3 -0.00001 -0.00001 2.66452
ion 18
1 2.65733 -0.00000 -0.00000
2 -0.00000 2.65723 -0.00001
3 -0.00001 0.00001 2.59365
ion 19
1 2.67684 -0.00000 -0.00000
2 -0.00002 2.67666 0.00001
3 -0.00002 0.00002 2.88460
ion 20
1 2.67675 0.00000 0.00000
2 -0.00002 2.67656 -0.00003
3 -0.00001 -0.00000 2.93227
ion 21
1 2.68133 -0.00000 0.00001
2 -0.00001 2.68116 0.00000
3 0.00002 -0.00000 2.66453
ion 22
1 2.65735 -0.00000 -0.00002
2 0.00001 2.65724 -0.00001
3 0.00001 -0.00001 2.59363
ion 23
1 2.67685 0.00000 0.00000
2 0.00000 2.67666 0.00001
3 0.00001 0.00000 2.88460
ion 24
1 2.67675 -0.00000 0.00001
2 -0.00001 2.67659 -0.00000
3 -0.00002 0.00002 2.93229
ion 25
1 2.68134 -0.00001 -0.00000
2 0.00000 2.68115 -0.00000
3 -0.00000 -0.00001 2.66451
ion 26
1 2.65735 0.00000 -0.00000
2 0.00001 2.65722 -0.00002
3 -0.00002 0.00001 2.59360
ion 27
1 2.67683 -0.00002 0.00001
2 -0.00000 2.67667 0.00002
3 0.00001 -0.00001 2.88462
ion 28
1 2.67674 0.00000 0.00000
2 -0.00002 2.67657 -0.00003
3 0.00000 -0.00001 2.93228
ion 29
1 2.68133 0.00000 0.00001
2 -0.00002 2.68115 0.00001
3 -0.00002 -0.00001 2.66453
ion 30
1 2.65734 0.00001 0.00000
2 -0.00000 2.65724 -0.00001
3 -0.00002 -0.00000 2.59365
ion 31
1 2.67683 0.00001 -0.00001
2 0.00000 2.67667 0.00001
3 -0.00002 0.00000 2.88458
ion 32
1 2.67675 -0.00001 -0.00000
2 0.00001 2.67659 -0.00001
3 -0.00001 -0.00002 2.93226
ion 33
1 2.68134 0.00000 -0.00000
2 0.00001 2.68115 0.00001
3 0.00002 -0.00001 2.66452
ion 34
1 2.65736 0.00000 0.00000
2 0.00000 2.65724 -0.00001
3 -0.00001 0.00001 2.59363
ion 35
1 2.67684 -0.00000 -0.00002
2 0.00000 2.67667 0.00002
3 0.00002 0.00003 2.88459
ion 36
1 2.67673 0.00001 -0.00000
2 0.00002 2.67655 -0.00001
3 -0.00001 -0.00001 2.93228
ion 37
1 2.68134 0.00001 0.00001
2 -0.00000 2.68115 -0.00000
3 -0.00001 0.00001 2.66452
ion 38
1 2.65734 -0.00001 0.00002
2 -0.00000 2.65725 -0.00000
3 -0.00001 0.00000 2.59362
ion 39
1 2.67684 -0.00002 -0.00002
2 0.00001 2.67666 0.00001
3 0.00001 0.00001 2.88462
ion 40
1 2.67676 -0.00001 0.00001
2 0.00000 2.67658 -0.00002
3 0.00001 0.00001 2.93229
ion 41
1 2.68135 0.00001 -0.00000
2 0.00001 2.68116 -0.00000
3 -0.00000 -0.00002 2.66450
ion 42
1 2.65735 0.00000 0.00002
2 -0.00000 2.65724 0.00000
3 -0.00000 0.00003 2.59365
ion 43
1 2.67685 0.00001 -0.00001
2 0.00002 2.67667 0.00002
3 0.00000 0.00002 2.88461
ion 44
1 2.67674 -0.00001 0.00001
2 0.00001 2.67657 -0.00001
3 -0.00001 0.00000 2.93229
ion 45
1 2.68134 0.00001 0.00000
2 0.00001 2.68115 0.00001
3 0.00002 -0.00001 2.66452
ion 46
1 2.65734 0.00002 0.00001
2 0.00002 2.65722 0.00000
3 -0.00001 -0.00001 2.59364
ion 47
1 2.67684 0.00002 -0.00001
2 0.00001 2.67665 0.00002
3 -0.00000 0.00002 2.88461
ion 48
1 2.67675 0.00000 0.00001
2 -0.00001 2.67658 -0.00002
3 -0.00002 0.00000 2.93227
ion 49
1 2.68133 -0.00000 -0.00001
2 -0.00001 2.68114 0.00000
3 0.00002 0.00000 2.66453
ion 50
1 2.65736 -0.00001 -0.00000
2 0.00000 2.65723 -0.00003
3 -0.00000 0.00002 2.59365
ion 51
1 2.67684 0.00002 -0.00002
2 -0.00000 2.67669 0.00003
3 -0.00000 -0.00001 2.88460
ion 52
1 2.67674 -0.00001 0.00002
2 -0.00000 2.67658 -0.00001
3 0.00001 0.00002 2.93227
ion 53
1 2.68134 0.00001 -0.00000
2 0.00001 2.68116 0.00000
3 0.00001 0.00000 2.66451
ion 54
1 2.65735 -0.00002 0.00003
2 0.00001 2.65725 -0.00001
3 -0.00002 0.00002 2.59364
ion 55
1 2.67683 0.00000 -0.00001
2 -0.00000 2.67666 0.00003
3 -0.00001 0.00004 2.88461
ion 56
1 2.67674 0.00000 0.00000
2 0.00001 2.67657 -0.00001
3 0.00002 -0.00000 2.93227
ion 57
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--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 9112.4966: real time 9132.8654
4ORBIT: cpu time 0.0000: real time 0.0000
total amount of memory used by VASP MPI-rank0 220748. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 93327. kBytes
fftplans : 5705. kBytes
grid : 23210. kBytes
one-center: 393. kBytes
wavefun : 68113. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 9125.641
User time (sec): 9078.697
System time (sec): 46.943
Elapsed time (sec): 9146.346
Maximum memory used (kb): 634780.
Average memory used (kb): N/A
Minor page faults: 2138061
Major page faults: 1
Voluntary context switches: 13051
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