Alm and SCPH input files for monolayers #300
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kruparajai
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I want to do scph calculation of sisb monolayer
I have tried many different values of KMESH_SCPH , KMESH_INTERPOLATE , MIXALPHA, DT = 1 and SELF_OFFDIAG = 1/0 . But I am not able to achieve convergence in scph
Please let me know where is the issue
Below I have given the alm input file and scph input file.
#Alm input file
&general
PREFIX = sisb
MODE = optimize
NAT = 16 # Number of atoms in your supercell
NKD = 2 # Number of atomic species (1, 2)
KD =Si Sb
/
&interaction
NORDER = 3
NBODY = 2 3 3
/
&cutoff
- None 12.0 12.0
/
&optimize
DFSET = DFSET_phono3py
/
&cell
15.3042864072408502 # Supercell lattice (in Bohr)
1.000000000000 0.000000000000 0.000000000000
-0.500000000000 0.866025403780 0.000000000000
0.000000000000 0.000000000000 3.677651449600
/
&position
1 0.166666672 0.333333343 0.336948186
1 0.666666657 0.833333328 0.336948186
1 0.166666672 0.833333328 0.336948186
1 0.666666687 0.333333343 0.336948186
1 0.166666672 0.333333343 0.155188709
1 0.666666657 0.833333328 0.155188709
1 0.166666672 0.833333328 0.155188709
1 0.666666687 0.333333343 0.155188709
2 0.333333343 0.166666672 0.196931928
2 0.833333328 0.166666672 0.196931928
2 0.833333328 0.666666657 0.196931928
2 0.333333343 0.666666687 0.196931928
2 0.333333343 0.166666672 0.295205057
2 0.833333328 0.166666672 0.295205057
2 0.833333328 0.666666657 0.295205057
2 0.333333343 0.666666687 0.295205057
/
#scph input file
&general
PREFIX = sisb
MODE = scph
FCSXML = sisb.xml
NKD = 2
KD = Si Sb
TMIN = 0
TMAX = 1500
DT = 50
/
&cell
7.6521432036204251
1.000000000000 0.000000000000 0.000000000000
-0.500000000000 0.866025403780 0.000000000000
0.000000000000 0.000000000000 7.355302899200
/
&scph
KMESH_SCPH = 6 6 1
KMESH_INTERPOLATE = 2 2 1
MIXALPHA = 0.02
SELF_OFFDIAG = 1
TOL_SCPH = 1.0e-08
#MAXITER = 2000
/
&kpoint
1
G 0.00000 0.00000 0.00000 M 0.00000 0.50000 0.00000 50
M 0.00000 0.50000 0.00000 K 0.33333 0.33333 0.00000 50
K 0.33333 0.33333 0.00000 G 0.00000 0.00000 0.00000 50
/
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