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packages.ufo: add lost file
This commit is contained in:
25
packages/ufo/example/1/primitive_cell_relax/CONTCAR
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25
packages/ufo/example/1/primitive_cell_relax/CONTCAR
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@@ -0,0 +1,25 @@
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sm_isp_SD1628877-standardized_unitcell
|
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1.000000000000000
|
||||
3.0881364774282023 -0.0000000000001539 -0.0000000000000000
|
||||
-1.5440682387643685 2.6744046398141923 0.0000000000000000
|
||||
0.0000000000000000 -0.0000000000000000 10.1093682354546210
|
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Si/ C/
|
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4 4
|
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Direct
|
||||
0.3333333429999996 0.6666666870000029 0.2499019906910411
|
||||
0.6666666269999979 0.3333333129999971 0.7499019906910410
|
||||
-0.0000000000000000 -0.0000000000000000 -0.0001556583897178
|
||||
0.0000000000000000 0.0000000000000000 0.4998443416102822
|
||||
0.3333333429999996 0.6666666870000029 0.4379422546798857
|
||||
0.6666666269999979 0.3333333129999971 0.9379422246798832
|
||||
-0.0000000000000000 -0.0000000000000000 0.1873014290187963
|
||||
0.0000000000000000 0.0000000000000000 0.6873014290187963
|
||||
|
||||
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
||||
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
||||
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
||||
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
||||
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
||||
0.00000000E+00 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
|
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0.00000000E+00 0.00000000E+00 0.00000000E+00
|
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33
packages/ufo/example/1/primitive_cell_relax/INCAR
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33
packages/ufo/example/1/primitive_cell_relax/INCAR
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@@ -0,0 +1,33 @@
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# write many output files
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LWAVE = F
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LCHARG = F
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LELF = F
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LEPSILON = F
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LCALCEPS = F
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# use high precision
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PREC = Accurate
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EDIFF = 1E-9
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EDIFFG = -1E-4
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# enough ionic steps
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NSW = 100
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# calculate forces and stress tensor, and allow all degrees of freedom (atom positions, cell shape, and cell volume)
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ISIF = 3
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# use conjugate gradient algorithm to do ionic relaxation
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IBRION = 2
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# use Gaussian smearing to set partial occupancies for each orbital, commonly suggested
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ISMEAR = 0
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# use Vosko-Wilk-Nusair interpolation to enchange the estimation of magnetic moments and energies
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VOSKOWN = 1
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# set symmetry
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ISYM = 2
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# projection done in reciprocal space for small unit cells,
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# in real space for large unit cells
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LREAL = F
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5
packages/ufo/example/1/primitive_cell_relax/KPOINTS
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5
packages/ufo/example/1/primitive_cell_relax/KPOINTS
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@@ -0,0 +1,5 @@
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3X3X3
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0
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Gamma
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8 8 8
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0 0 0
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16
packages/ufo/example/1/primitive_cell_relax/POSCAR
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16
packages/ufo/example/1/primitive_cell_relax/POSCAR
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@@ -0,0 +1,16 @@
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sm_isp_SD1628877-standardized_unitcell
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1.0
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3.0799000263 0.0000000000 0.0000000000
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-1.5399500132 2.6672716639 0.0000000000
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0.0000000000 0.0000000000 10.0822000504
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Si C
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4 4
|
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Direct
|
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0.333333343 0.666666687 0.250000000
|
||||
0.666666627 0.333333313 0.750000000
|
||||
0.000000000 0.000000000 0.000000000
|
||||
0.000000000 0.000000000 0.500000000
|
||||
0.333333343 0.666666687 0.435380012
|
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0.666666627 0.333333313 0.935379982
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0.000000000 0.000000000 0.189610004
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0.000000000 0.000000000 0.689610004
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199
packages/ufo/example/1/super_cell_relax/CONTCAR
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199
packages/ufo/example/1/super_cell_relax/CONTCAR
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@@ -0,0 +1,199 @@
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POSCAR file written by Ovito 3.7.11
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1.000000000000000
|
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9.2673828380450871 0.0000000000000000 0.0000000000000000
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0.0000000000000000 10.6774198184255980 0.0181059130255116
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0.0000000000000000 0.0172071267203564 10.1116507383919334
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Si/ C/
|
||||
48 47
|
||||
Direct
|
||||
0.1666838884551951 0.0829104143630300 0.2509461405263772
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-0.0010593156308909 0.1660508963198372 0.7504014960245294
|
||||
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|
||||
0.1664968279139087 0.2491754117617270 0.5000435585058783
|
||||
0.1665755813656141 0.5830298585624354 0.2492028378479276
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
0.5007267703560684 0.4181255487434055 0.7497930873512019
|
||||
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|
||||
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|
||||
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|
||||
0.3333333329999988 0.1679210804979738 0.7499990309969065
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
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||||
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||||
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||||
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||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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||||
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|
||||
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||||
|
||||
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||||
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|
||||
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||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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||||
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||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
||||
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
||||
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
||||
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
||||
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
||||
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
||||
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
||||
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
||||
33
packages/ufo/example/1/super_cell_relax/INCAR
Normal file
33
packages/ufo/example/1/super_cell_relax/INCAR
Normal file
@@ -0,0 +1,33 @@
|
||||
# write many output files
|
||||
LWAVE = F
|
||||
LCHARG = F
|
||||
LELF = F
|
||||
LEPSILON = F
|
||||
LCALCEPS = F
|
||||
|
||||
# use high precision
|
||||
PREC = Accurate
|
||||
EDIFF = 1E-8
|
||||
EDIFFG = -1E-4
|
||||
|
||||
# enough ionic steps
|
||||
NSW = 100
|
||||
|
||||
# calculate forces and stress tensor, and allow all degrees of freedom (atom positions, cell shape, and cell volume)
|
||||
ISIF = 3
|
||||
|
||||
# use conjugate gradient algorithm to do ionic relaxation
|
||||
IBRION = 2
|
||||
|
||||
# use Gaussian smearing to set partial occupancies for each orbital, commonly suggested
|
||||
ISMEAR = 0
|
||||
|
||||
# use Vosko-Wilk-Nusair interpolation to enchange the estimation of magnetic moments and energies
|
||||
VOSKOWN = 1
|
||||
|
||||
# set symmetry
|
||||
ISYM = 2
|
||||
|
||||
# projection done in reciprocal space for small unit cells,
|
||||
# in real space for large unit cells
|
||||
LREAL = F
|
||||
5
packages/ufo/example/1/super_cell_relax/KPOINTS
Normal file
5
packages/ufo/example/1/super_cell_relax/KPOINTS
Normal file
@@ -0,0 +1,5 @@
|
||||
3X3X3
|
||||
0
|
||||
Gamma
|
||||
3 3 3
|
||||
0 0 0
|
||||
103
packages/ufo/example/1/super_cell_relax/POSCAR
Normal file
103
packages/ufo/example/1/super_cell_relax/POSCAR
Normal file
@@ -0,0 +1,103 @@
|
||||
POSCAR file written by Ovito 3.7.11
|
||||
1.0
|
||||
9.2397003174 0.0000000000 0.0000000000
|
||||
0.0000000000 10.6690864563 0.0000000000
|
||||
0.0000000000 0.0000000000 10.0822000504
|
||||
Si C
|
||||
48 47
|
||||
Direct
|
||||
0.166666667 0.083333336 0.250000000
|
||||
0.166666657 0.416666686 0.750000000
|
||||
0.000000000 0.000000000 0.000000000
|
||||
0.000000000 0.000000000 0.500000000
|
||||
0.000000000 0.333333314 0.250000000
|
||||
0.000000000 0.166666672 0.750000000
|
||||
0.166666657 0.250000000 0.000000000
|
||||
0.166666657 0.250000000 0.500000000
|
||||
0.166666667 0.583333336 0.250000000
|
||||
0.166666657 0.916666687 0.750000000
|
||||
0.000000000 0.500000000 0.000000000
|
||||
0.000000000 0.500000000 0.500000000
|
||||
0.000000000 0.833333313 0.250000000
|
||||
0.000000000 0.666666672 0.750000000
|
||||
0.166666657 0.750000000 0.000000000
|
||||
0.166666657 0.750000000 0.500000000
|
||||
0.500000000 0.083333336 0.250000000
|
||||
0.499999990 0.416666686 0.750000000
|
||||
0.333333333 0.000000000 0.000000000
|
||||
0.333333333 0.000000000 0.500000000
|
||||
0.333333333 0.333333314 0.250000000
|
||||
0.333333333 0.166666672 0.750000000
|
||||
0.499999990 0.250000000 0.000000000
|
||||
0.499999990 0.250000000 0.500000000
|
||||
0.500000000 0.583333336 0.250000000
|
||||
0.499999990 0.916666687 0.750000000
|
||||
0.333333333 0.500000000 0.000000000
|
||||
0.333333333 0.500000000 0.500000000
|
||||
0.333333333 0.833333313 0.250000000
|
||||
0.333333333 0.666666672 0.750000000
|
||||
0.499999990 0.750000000 0.000000000
|
||||
0.499999990 0.750000000 0.500000000
|
||||
0.833333333 0.083333336 0.250000000
|
||||
0.833333323 0.416666686 0.750000000
|
||||
0.666666667 0.000000000 0.000000000
|
||||
0.666666667 0.000000000 0.500000000
|
||||
0.666666667 0.333333314 0.250000000
|
||||
0.666666667 0.166666672 0.750000000
|
||||
0.833333323 0.250000000 0.000000000
|
||||
0.833333323 0.250000000 0.500000000
|
||||
0.833333333 0.583333336 0.250000000
|
||||
0.833333323 0.916666687 0.750000000
|
||||
0.666666667 0.500000000 0.000000000
|
||||
0.666666667 0.500000000 0.500000000
|
||||
0.666666667 0.833333313 0.250000000
|
||||
0.666666667 0.666666672 0.750000000
|
||||
0.833333323 0.750000000 0.000000000
|
||||
0.833333323 0.750000000 0.500000000
|
||||
0.166666667 0.083333336 0.435380012
|
||||
0.166666657 0.416666686 0.935379982
|
||||
0.000000000 0.000000000 0.189610004
|
||||
0.000000000 0.000000000 0.689610004
|
||||
0.000000000 0.333333314 0.435380012
|
||||
0.000000000 0.166666672 0.935379982
|
||||
0.166666657 0.250000000 0.189610004
|
||||
0.166666657 0.250000000 0.689610004
|
||||
0.166666667 0.583333336 0.435380012
|
||||
0.166666657 0.916666687 0.935379982
|
||||
0.000000000 0.500000000 0.189610004
|
||||
0.000000000 0.500000000 0.689610004
|
||||
0.000000000 0.833333313 0.435380012
|
||||
0.000000000 0.666666672 0.935379982
|
||||
0.166666657 0.750000000 0.189610004
|
||||
0.166666657 0.750000000 0.689610004
|
||||
0.500000000 0.083333336 0.435380012
|
||||
0.499999990 0.416666686 0.935379982
|
||||
0.333333333 0.000000000 0.189610004
|
||||
0.333333333 0.000000000 0.689610004
|
||||
0.333333333 0.333333314 0.435380012
|
||||
0.333333333 0.166666672 0.935379982
|
||||
0.499999990 0.250000000 0.189610004
|
||||
0.499999990 0.250000000 0.689610004
|
||||
0.500000000 0.583333336 0.435380012
|
||||
0.499999990 0.916666687 0.935379982
|
||||
0.333333333 0.500000000 0.189610004
|
||||
0.333333333 0.500000000 0.689610004
|
||||
0.333333333 0.833333313 0.435380012
|
||||
0.333333333 0.666666672 0.935379982
|
||||
0.499999990 0.750000000 0.189610004
|
||||
0.499999990 0.750000000 0.689610004
|
||||
0.833333333 0.083333336 0.435380012
|
||||
0.833333323 0.416666686 0.935379982
|
||||
0.666666667 0.000000000 0.189610004
|
||||
0.666666667 0.000000000 0.689610004
|
||||
0.666666667 0.333333314 0.435380012
|
||||
0.666666667 0.166666672 0.935379982
|
||||
0.833333323 0.250000000 0.189610004
|
||||
0.833333323 0.250000000 0.689610004
|
||||
0.833333333 0.583333336 0.435380012
|
||||
0.833333323 0.916666687 0.935379982
|
||||
0.666666667 0.500000000 0.189610004
|
||||
0.666666667 0.500000000 0.689610004
|
||||
0.666666667 0.833333313 0.435380012
|
||||
0.666666667 0.666666672 0.935379982
|
||||
0.833333323 0.750000000 0.189610004
|
||||
Reference in New Issue
Block a user