packages.ufo: add lost file

This commit is contained in:
2024-09-04 15:19:49 +08:00
parent 846000e973
commit 98068be0a3
8 changed files with 419 additions and 0 deletions

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@@ -0,0 +1,25 @@
sm_isp_SD1628877-standardized_unitcell
1.000000000000000
3.0881364774282023 -0.0000000000001539 -0.0000000000000000
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0.0000000000000000 -0.0000000000000000 10.1093682354546210
Si/ C/
4 4
Direct
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@@ -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-9
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

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@@ -0,0 +1,5 @@
3X3X3
0
Gamma
8 8 8
0 0 0

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@@ -0,0 +1,16 @@
sm_isp_SD1628877-standardized_unitcell
1.0
3.0799000263 0.0000000000 0.0000000000
-1.5399500132 2.6672716639 0.0000000000
0.0000000000 0.0000000000 10.0822000504
Si C
4 4
Direct
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0.000000000 0.000000000 0.189610004
0.000000000 0.000000000 0.689610004

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@@ -0,0 +1,199 @@
POSCAR file written by Ovito 3.7.11
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@@ -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

View File

@@ -0,0 +1,5 @@
3X3X3
0
Gamma
3 3 3
0 0 0

View File

@@ -0,0 +1,103 @@
POSCAR file written by Ovito 3.7.11
1.0
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0.0000000000 0.0000000000 10.0822000504
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48 47
Direct
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