I am trying to do some vc relax calculations under high pressure(0-40 GPa) on LiC6. Should the 'press' value under the &CELL card be changed accordingly? What is generally the unit of pressure here? Is any unit conversion required?
I am attaching a sample input file for calculations at 40 GPa--
&control
calculation='vc-relax',
restart_mode='from_scratch',
prefix='vc-relax_90_f4e5'
pseudo_dir = './../',
forc_conv_thr = 1.0d-4,
etot_conv_thr = 1.0d-5,
nstep = 1000
/
&system
ibrav=4,
!space_group = 1,
celldm(1)= 8.169834,
celldm(3)= 0.866324,
!a = 4.32329,
!c = 3.74537,
nat= 7,
ntyp= 2,
vdw_corr = 'dft-d3',
dftd3_version = 4,
ecutwfc = 90
ecutrho = 900
occupations = "smearing"
smearing = "gaussian"
degauss = 0.001
/
&electrons
conv_thr =1.0d-8
/
&ions
ion_dynamics = 'bfgs'
/
&cell
cell_dynamics = 'bfgs',
cell_dofree = 'ibrav',
press = 40.0,
press_conv_thr = 0.1
/
ATOMIC_SPECIES
C 12.0107 C.pbe-n-rrkjus_psl.1.0.0.UPF
Li 6.9410 Li.pbe-sl-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
C -0.0000000043 0.3335500011 0.5000000318
C 0.3335499898 0.0000000001 0.5000000318
C 0.6664500095 0.6664499950 0.5000000318
C -0.0000000197 0.6664499950 0.5000000318
C 0.6664500481 0.0000000001 0.5000000318
C 0.3335499942 0.3335500011 0.5000000318
Li 0.0000000000 0.0000000000 0.0000000000
K_POINTS AUTOMATIC
4 4 4 1 1 1