Add test for vc-relax with vdw MBD

This commit is contained in:
Sasha Fonari 2022-06-22 20:13:12 -04:00
parent e0a90547fe
commit b13704adb0
2 changed files with 2176 additions and 0 deletions

File diff suppressed because it is too large Load Diff

View File

@ -0,0 +1,37 @@
&CONTROL
calculation = "vc-relax"
/
&SYSTEM
ibrav = 0 ,
A = 3.70971016 ,
nat = 2 ,
ntyp = 1 ,
ecutwfc = 25.0 ,
nbnd = 9 ,
occupations = 'smearing' ,
smearing = 'mp' ,
degauss = 0.005
vdw_corr = 'mbd'
input_dft = 'PBE' ! pseudo is PZ, need to hardcode here
/
&ELECTRONS
conv_thr = 1.0d-7
/
&IONS
ion_dynamics = 'bfgs' ,
/
&CELL
cell_dynamics = 'bfgs' ,
press = 500.00
/
CELL_PARAMETERS alat
0.58012956 0.00000000 0.81452422
-0.29006459 0.50240689 0.81452422
-0.29006459 -0.50240689 0.81452422
ATOMIC_SPECIES
As 74.90000 As.pz-bhs.UPF
ATOMIC_POSITIONS crystal
As 0.290010 0.290010 0.290010
As -0.290010 -0.290010 -0.290010
K_POINTS automatic
4 4 4 1 1 1