problems calculating the 2D-NbS2' Tc

Post here questions linked with issue while running the EPW code

Moderators: hlee, hlee

Post Reply
yq_zhao
Posts: 13
Joined: Sun Mar 28, 2021 1:06 pm
Affiliation: condensed state physics

problems calculating the 2D-NbS2' Tc

Post by yq_zhao »

hi EPW user

I want to calculate the TC of 2D-NbS2. After nscf.in and scf.in are completed, there is an error in running epw.x

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine wannierize (1):
inconsistent nscf and elph k-grids
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

However, nscf and epw are consistent

nscf.in:

&control
prefix = 'NbS2'
calculation = 'bands'
tstress = .true.
tprnfor = .true.
outdir = './'
pseudo_dir = '../'
etot_conv_thr = 1.0D-4 ,
forc_conv_thr = 1.0D-5 ,
verbosity='high'
/
&system
ibrav = 4
A = 3.482607807
C = 30
nat = 6
ntyp = 2
ecutwfc=50,
ecutrho=300,
occupations='smearing',
smearing='gaussian',
degauss=0.1,
nbnd = 40,
/
&electrons
electron_maxstep = 100
conv_thr = 1.0d-14
mixing_mode = 'plain'
/
&IONS
ion_dynamics='bfgs'
/
&CELL
cell_dynamics = 'bfgs' ,
press = 0.00 ,
cell_dofree=2Dxy,
/
ATOMIC_SPECIES
Nb 92.91 Nb.pbe-nsp-van.UPF
S 32.065 S.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Nb 0 0 9.93675
Nb 0 0 3.31225
S 1.68138 0.970743 11.5033
S 0 1.94149 1.74571
S 0 1.94149 4.87878
S 1.68138 0.970743 8.37021

K_POINTS crystal
324
0.00000000 0.00000000 0.00000000 0.00308642
0.00000000 0.05555556 0.00000000 0.00308642
0.00000000 0.11111111 0.00000000 0.00308642
0.00000000 0.16666667 0.00000000 0.00308642
0.00000000 0.22222222 0.00000000 0.00308642
0.00000000 0.27777778 0.00000000 0.00308642
0.00000000 0.33333333 0.00000000 0.00308642
0.00000000 0.38888889 0.00000000 0.00308642
0.00000000 0.44444444 0.00000000 0.00308642
0.00000000 0.50000000 0.00000000 0.00308642
0.00000000 0.55555556 0.00000000 0.00308642
0.00000000 0.61111111 0.00000000 0.00308642
0.00000000 0.66666667 0.00000000 0.00308642
0.00000000 0.72222222 0.00000000 0.00308642
0.00000000 0.77777778 0.00000000 0.00308642
0.00000000 0.83333333 0.00000000 0.00308642
0.00000000 0.88888889 0.00000000 0.00308642
0.00000000 0.94444444 0.00000000 0.00308642
0.05555556 0.00000000 0.00000000 0.00308642
0.05555556 0.05555556 0.00000000 0.00308642
0.05555556 0.11111111 0.00000000 0.00308642
0.05555556 0.16666667 0.00000000 0.00308642
0.05555556 0.22222222 0.00000000 0.00308642
0.05555556 0.27777778 0.00000000 0.00308642
0.05555556 0.33333333 0.00000000 0.00308642
0.05555556 0.38888889 0.00000000 0.00308642
0.05555556 0.44444444 0.00000000 0.00308642
0.05555556 0.50000000 0.00000000 0.00308642
0.05555556 0.55555556 0.00000000 0.00308642
0.05555556 0.61111111 0.00000000 0.00308642
0.05555556 0.66666667 0.00000000 0.00308642
0.05555556 0.72222222 0.00000000 0.00308642
0.05555556 0.77777778 0.00000000 0.00308642
0.05555556 0.83333333 0.00000000 0.00308642
0.05555556 0.88888889 0.00000000 0.00308642
0.05555556 0.94444444 0.00000000 0.00308642
0.11111111 0.00000000 0.00000000 0.00308642
0.11111111 0.05555556 0.00000000 0.00308642
0.11111111 0.11111111 0.00000000 0.00308642
0.11111111 0.16666667 0.00000000 0.00308642
0.11111111 0.22222222 0.00000000 0.00308642
0.11111111 0.27777778 0.00000000 0.00308642
0.11111111 0.33333333 0.00000000 0.00308642
0.11111111 0.38888889 0.00000000 0.00308642
0.11111111 0.44444444 0.00000000 0.00308642
0.11111111 0.50000000 0.00000000 0.00308642
0.11111111 0.55555556 0.00000000 0.00308642
0.11111111 0.61111111 0.00000000 0.00308642
0.11111111 0.66666667 0.00000000 0.00308642
0.11111111 0.72222222 0.00000000 0.00308642
0.11111111 0.77777778 0.00000000 0.00308642
0.11111111 0.83333333 0.00000000 0.00308642
0.11111111 0.88888889 0.00000000 0.00308642
0.11111111 0.94444444 0.00000000 0.00308642
0.16666667 0.00000000 0.00000000 0.00308642
0.16666667 0.05555556 0.00000000 0.00308642
0.16666667 0.11111111 0.00000000 0.00308642
0.16666667 0.16666667 0.00000000 0.00308642
0.16666667 0.22222222 0.00000000 0.00308642
0.16666667 0.27777778 0.00000000 0.00308642
0.16666667 0.33333333 0.00000000 0.00308642
0.16666667 0.38888889 0.00000000 0.00308642
0.16666667 0.44444444 0.00000000 0.00308642
0.16666667 0.50000000 0.00000000 0.00308642
0.16666667 0.55555556 0.00000000 0.00308642
0.16666667 0.61111111 0.00000000 0.00308642
0.16666667 0.66666667 0.00000000 0.00308642
0.16666667 0.72222222 0.00000000 0.00308642
0.16666667 0.77777778 0.00000000 0.00308642
0.16666667 0.83333333 0.00000000 0.00308642
0.16666667 0.88888889 0.00000000 0.00308642
0.16666667 0.94444444 0.00000000 0.00308642
0.22222222 0.00000000 0.00000000 0.00308642
0.22222222 0.05555556 0.00000000 0.00308642
0.22222222 0.11111111 0.00000000 0.00308642
0.22222222 0.16666667 0.00000000 0.00308642
0.22222222 0.22222222 0.00000000 0.00308642
0.22222222 0.27777778 0.00000000 0.00308642
0.22222222 0.33333333 0.00000000 0.00308642
0.22222222 0.38888889 0.00000000 0.00308642
0.22222222 0.44444444 0.00000000 0.00308642
0.22222222 0.50000000 0.00000000 0.00308642
0.22222222 0.55555556 0.00000000 0.00308642
0.22222222 0.61111111 0.00000000 0.00308642
0.22222222 0.66666667 0.00000000 0.00308642
0.22222222 0.72222222 0.00000000 0.00308642
0.22222222 0.77777778 0.00000000 0.00308642
0.22222222 0.83333333 0.00000000 0.00308642
0.22222222 0.88888889 0.00000000 0.00308642
0.22222222 0.94444444 0.00000000 0.00308642
0.27777778 0.00000000 0.00000000 0.00308642
0.27777778 0.05555556 0.00000000 0.00308642
0.27777778 0.11111111 0.00000000 0.00308642
0.27777778 0.16666667 0.00000000 0.00308642
0.27777778 0.22222222 0.00000000 0.00308642
0.27777778 0.27777778 0.00000000 0.00308642
0.27777778 0.33333333 0.00000000 0.00308642
0.27777778 0.38888889 0.00000000 0.00308642
0.27777778 0.44444444 0.00000000 0.00308642
0.27777778 0.50000000 0.00000000 0.00308642
0.27777778 0.55555556 0.00000000 0.00308642
0.27777778 0.61111111 0.00000000 0.00308642
0.27777778 0.66666667 0.00000000 0.00308642
0.27777778 0.72222222 0.00000000 0.00308642
0.27777778 0.77777778 0.00000000 0.00308642
0.27777778 0.83333333 0.00000000 0.00308642
0.27777778 0.88888889 0.00000000 0.00308642
0.27777778 0.94444444 0.00000000 0.00308642
0.33333333 0.00000000 0.00000000 0.00308642
0.33333333 0.05555556 0.00000000 0.00308642
0.33333333 0.11111111 0.00000000 0.00308642
0.33333333 0.16666667 0.00000000 0.00308642
0.33333333 0.22222222 0.00000000 0.00308642
0.33333333 0.27777778 0.00000000 0.00308642
0.33333333 0.33333333 0.00000000 0.00308642
0.33333333 0.38888889 0.00000000 0.00308642
0.33333333 0.44444444 0.00000000 0.00308642
0.33333333 0.50000000 0.00000000 0.00308642
0.33333333 0.55555556 0.00000000 0.00308642
0.33333333 0.61111111 0.00000000 0.00308642
0.33333333 0.66666667 0.00000000 0.00308642
0.33333333 0.72222222 0.00000000 0.00308642
0.33333333 0.77777778 0.00000000 0.00308642
0.33333333 0.83333333 0.00000000 0.00308642
0.33333333 0.88888889 0.00000000 0.00308642
0.33333333 0.94444444 0.00000000 0.00308642
0.38888889 0.00000000 0.00000000 0.00308642
0.38888889 0.05555556 0.00000000 0.00308642
0.38888889 0.11111111 0.00000000 0.00308642
0.38888889 0.16666667 0.00000000 0.00308642
0.38888889 0.22222222 0.00000000 0.00308642
0.38888889 0.27777778 0.00000000 0.00308642
0.38888889 0.33333333 0.00000000 0.00308642
0.38888889 0.38888889 0.00000000 0.00308642
0.38888889 0.44444444 0.00000000 0.00308642
0.38888889 0.50000000 0.00000000 0.00308642
0.38888889 0.55555556 0.00000000 0.00308642
0.38888889 0.61111111 0.00000000 0.00308642
0.38888889 0.66666667 0.00000000 0.00308642
0.38888889 0.72222222 0.00000000 0.00308642
0.38888889 0.77777778 0.00000000 0.00308642
0.38888889 0.83333333 0.00000000 0.00308642
0.38888889 0.88888889 0.00000000 0.00308642
0.38888889 0.94444444 0.00000000 0.00308642
0.44444444 0.00000000 0.00000000 0.00308642
0.44444444 0.05555556 0.00000000 0.00308642
0.44444444 0.11111111 0.00000000 0.00308642
0.44444444 0.16666667 0.00000000 0.00308642
0.44444444 0.22222222 0.00000000 0.00308642
0.44444444 0.27777778 0.00000000 0.00308642
0.44444444 0.33333333 0.00000000 0.00308642
0.44444444 0.38888889 0.00000000 0.00308642
0.44444444 0.44444444 0.00000000 0.00308642
0.44444444 0.50000000 0.00000000 0.00308642
0.44444444 0.55555556 0.00000000 0.00308642
0.44444444 0.61111111 0.00000000 0.00308642
0.44444444 0.66666667 0.00000000 0.00308642
0.44444444 0.72222222 0.00000000 0.00308642
0.44444444 0.77777778 0.00000000 0.00308642
0.44444444 0.83333333 0.00000000 0.00308642
0.44444444 0.88888889 0.00000000 0.00308642
0.44444444 0.94444444 0.00000000 0.00308642
0.50000000 0.00000000 0.00000000 0.00308642
0.50000000 0.05555556 0.00000000 0.00308642
0.50000000 0.11111111 0.00000000 0.00308642
0.50000000 0.16666667 0.00000000 0.00308642
0.50000000 0.22222222 0.00000000 0.00308642
0.50000000 0.27777778 0.00000000 0.00308642
0.50000000 0.33333333 0.00000000 0.00308642
0.50000000 0.38888889 0.00000000 0.00308642
0.50000000 0.44444444 0.00000000 0.00308642
0.50000000 0.50000000 0.00000000 0.00308642
0.50000000 0.55555556 0.00000000 0.00308642
0.50000000 0.61111111 0.00000000 0.00308642
0.50000000 0.66666667 0.00000000 0.00308642
0.50000000 0.72222222 0.00000000 0.00308642
0.50000000 0.77777778 0.00000000 0.00308642
0.50000000 0.83333333 0.00000000 0.00308642
0.50000000 0.88888889 0.00000000 0.00308642
0.50000000 0.94444444 0.00000000 0.00308642
0.55555556 0.00000000 0.00000000 0.00308642
0.55555556 0.05555556 0.00000000 0.00308642
0.55555556 0.11111111 0.00000000 0.00308642
0.55555556 0.16666667 0.00000000 0.00308642
0.55555556 0.22222222 0.00000000 0.00308642
0.55555556 0.27777778 0.00000000 0.00308642
0.55555556 0.33333333 0.00000000 0.00308642
0.55555556 0.38888889 0.00000000 0.00308642
0.55555556 0.44444444 0.00000000 0.00308642
0.55555556 0.50000000 0.00000000 0.00308642
0.55555556 0.55555556 0.00000000 0.00308642
0.55555556 0.61111111 0.00000000 0.00308642
0.55555556 0.66666667 0.00000000 0.00308642
0.55555556 0.72222222 0.00000000 0.00308642
0.55555556 0.77777778 0.00000000 0.00308642
0.55555556 0.83333333 0.00000000 0.00308642
0.55555556 0.88888889 0.00000000 0.00308642
0.55555556 0.94444444 0.00000000 0.00308642
0.61111111 0.00000000 0.00000000 0.00308642
0.61111111 0.05555556 0.00000000 0.00308642
0.61111111 0.11111111 0.00000000 0.00308642
0.61111111 0.16666667 0.00000000 0.00308642
0.61111111 0.22222222 0.00000000 0.00308642
0.61111111 0.27777778 0.00000000 0.00308642
0.61111111 0.33333333 0.00000000 0.00308642
0.61111111 0.38888889 0.00000000 0.00308642
0.61111111 0.44444444 0.00000000 0.00308642
0.61111111 0.50000000 0.00000000 0.00308642
0.61111111 0.55555556 0.00000000 0.00308642
0.61111111 0.61111111 0.00000000 0.00308642
0.61111111 0.66666667 0.00000000 0.00308642
0.61111111 0.72222222 0.00000000 0.00308642
0.61111111 0.77777778 0.00000000 0.00308642
0.61111111 0.83333333 0.00000000 0.00308642
0.61111111 0.88888889 0.00000000 0.00308642
0.61111111 0.94444444 0.00000000 0.00308642
0.66666667 0.00000000 0.00000000 0.00308642
0.66666667 0.05555556 0.00000000 0.00308642
0.66666667 0.11111111 0.00000000 0.00308642
0.66666667 0.16666667 0.00000000 0.00308642
0.66666667 0.22222222 0.00000000 0.00308642
0.66666667 0.27777778 0.00000000 0.00308642
0.66666667 0.33333333 0.00000000 0.00308642
0.66666667 0.38888889 0.00000000 0.00308642
0.66666667 0.44444444 0.00000000 0.00308642
0.66666667 0.50000000 0.00000000 0.00308642
0.66666667 0.55555556 0.00000000 0.00308642
0.66666667 0.61111111 0.00000000 0.00308642
0.66666667 0.66666667 0.00000000 0.00308642
0.66666667 0.72222222 0.00000000 0.00308642
0.66666667 0.77777778 0.00000000 0.00308642
0.66666667 0.83333333 0.00000000 0.00308642
0.66666667 0.88888889 0.00000000 0.00308642
0.66666667 0.94444444 0.00000000 0.00308642
0.72222222 0.00000000 0.00000000 0.00308642
0.72222222 0.05555556 0.00000000 0.00308642
0.72222222 0.11111111 0.00000000 0.00308642
0.72222222 0.16666667 0.00000000 0.00308642
0.72222222 0.22222222 0.00000000 0.00308642
0.72222222 0.27777778 0.00000000 0.00308642
0.72222222 0.33333333 0.00000000 0.00308642
0.72222222 0.38888889 0.00000000 0.00308642
0.72222222 0.44444444 0.00000000 0.00308642
0.72222222 0.50000000 0.00000000 0.00308642
0.72222222 0.55555556 0.00000000 0.00308642
0.72222222 0.61111111 0.00000000 0.00308642
0.72222222 0.66666667 0.00000000 0.00308642
0.72222222 0.72222222 0.00000000 0.00308642
0.72222222 0.77777778 0.00000000 0.00308642
0.72222222 0.83333333 0.00000000 0.00308642
0.72222222 0.88888889 0.00000000 0.00308642
0.72222222 0.94444444 0.00000000 0.00308642
0.77777778 0.00000000 0.00000000 0.00308642
0.77777778 0.05555556 0.00000000 0.00308642
0.77777778 0.11111111 0.00000000 0.00308642
0.77777778 0.16666667 0.00000000 0.00308642
0.77777778 0.22222222 0.00000000 0.00308642
0.77777778 0.27777778 0.00000000 0.00308642
0.77777778 0.33333333 0.00000000 0.00308642
0.77777778 0.38888889 0.00000000 0.00308642
0.77777778 0.44444444 0.00000000 0.00308642
0.77777778 0.50000000 0.00000000 0.00308642
0.77777778 0.55555556 0.00000000 0.00308642
0.77777778 0.61111111 0.00000000 0.00308642
0.77777778 0.66666667 0.00000000 0.00308642
0.77777778 0.72222222 0.00000000 0.00308642
0.77777778 0.77777778 0.00000000 0.00308642
0.77777778 0.83333333 0.00000000 0.00308642
0.77777778 0.88888889 0.00000000 0.00308642
0.77777778 0.94444444 0.00000000 0.00308642
0.83333333 0.00000000 0.00000000 0.00308642
0.83333333 0.05555556 0.00000000 0.00308642
0.83333333 0.11111111 0.00000000 0.00308642
0.83333333 0.16666667 0.00000000 0.00308642
0.83333333 0.22222222 0.00000000 0.00308642
0.83333333 0.27777778 0.00000000 0.00308642
0.83333333 0.33333333 0.00000000 0.00308642
0.83333333 0.38888889 0.00000000 0.00308642
0.83333333 0.44444444 0.00000000 0.00308642
0.83333333 0.50000000 0.00000000 0.00308642
0.83333333 0.55555556 0.00000000 0.00308642
0.83333333 0.61111111 0.00000000 0.00308642
0.83333333 0.66666667 0.00000000 0.00308642
0.83333333 0.72222222 0.00000000 0.00308642
0.83333333 0.77777778 0.00000000 0.00308642
0.83333333 0.83333333 0.00000000 0.00308642
0.83333333 0.88888889 0.00000000 0.00308642
0.83333333 0.94444444 0.00000000 0.00308642
0.88888889 0.00000000 0.00000000 0.00308642
0.88888889 0.05555556 0.00000000 0.00308642
0.88888889 0.11111111 0.00000000 0.00308642
0.88888889 0.16666667 0.00000000 0.00308642
0.88888889 0.22222222 0.00000000 0.00308642
0.88888889 0.27777778 0.00000000 0.00308642
0.88888889 0.33333333 0.00000000 0.00308642
0.88888889 0.38888889 0.00000000 0.00308642
0.88888889 0.44444444 0.00000000 0.00308642
0.88888889 0.50000000 0.00000000 0.00308642
0.88888889 0.55555556 0.00000000 0.00308642
0.88888889 0.61111111 0.00000000 0.00308642
0.88888889 0.66666667 0.00000000 0.00308642
0.88888889 0.72222222 0.00000000 0.00308642
0.88888889 0.77777778 0.00000000 0.00308642
0.88888889 0.83333333 0.00000000 0.00308642
0.88888889 0.88888889 0.00000000 0.00308642
0.88888889 0.94444444 0.00000000 0.00308642
0.94444444 0.00000000 0.00000000 0.00308642
0.94444444 0.05555556 0.00000000 0.00308642
0.94444444 0.11111111 0.00000000 0.00308642
0.94444444 0.16666667 0.00000000 0.00308642
0.94444444 0.22222222 0.00000000 0.00308642
0.94444444 0.27777778 0.00000000 0.00308642
0.94444444 0.33333333 0.00000000 0.00308642
0.94444444 0.38888889 0.00000000 0.00308642
0.94444444 0.44444444 0.00000000 0.00308642
0.94444444 0.50000000 0.00000000 0.00308642
0.94444444 0.55555556 0.00000000 0.00308642
0.94444444 0.61111111 0.00000000 0.00308642
0.94444444 0.66666667 0.00000000 0.00308642
0.94444444 0.72222222 0.00000000 0.00308642
0.94444444 0.77777778 0.00000000 0.00308642
0.94444444 0.83333333 0.00000000 0.00308642
0.94444444 0.88888889 0.00000000 0.00308642
0.94444444 0.94444444 0.00000000 0.00308642

epw.in

--
&inputepw
prefix = 'NbS2',
amass(1) = 92.9064,
amass(2) = 32.065,
outdir = './'

ep_coupling = .true.
elph = .true.
kmaps = .false.
epbwrite = .true.
epbread = .false.

epwwrite = .true.
epwread = .false.

etf_mem = 1

nbndsub = 12,

wannierize = .true.
num_iter = 300
proj(1) = 'S:p'
wdata(1) = 'Begin Kpoint_Path'
wdata(2) = 'G 0.00 0.00 0.00 M 0.00 0.50 0.00'
wdata(3) = 'M 0.00 0.50 0.00 K 0.333 0.333 0'
wdata(4) = 'K 0.333 0.333 0.0 G 0.00 0.00 0.00'
wdata(5) = 'End Kpoint_Path'
wdata(6) = 'bands_plot = .true.



iverbosity = 2

eps_acustic = 2.0 ! Lowest boundary for the phonon frequency
ephwrite = .true. ! Writes .ephmat files used when Eliasberg = .true.

fsthick = 0.4 ! eV
degaussw = 0.10 ! eV
nsmear = 1
delta_smear = 0.04 ! eV

degaussq = 0.5 ! meV
nqstep = 500

eliashberg = .true.

laniso = .true.
limag = .true.
lpade = .true.

conv_thr_iaxis = 1.0d-4

wscut = 1.0 ! eV Upper limit over frequency integration/summation in the Elisashberg eq

nstemp = 1 ! Nr. of temps
temps = 2.00 ! K provide list of temperetures OR (nstemp and temps = tempsmin tempsmax for even space mode)

nsiter = 500

muc = 0.16

dvscf_dir = '../Phonon/save'
nk1 = 18
nk2 = 18
nk3 = 1

nq1 = 18
nq2 = 18
nq3 = 1
mp_mesh_k = .true.
nkf1 = 20
nkf2 = 20
nkf3 = 1
nqf1 = 20
nqf2 = 20
nqf3 = 1
/

hpaudya1
Posts: 138
Joined: Tue Mar 21, 2017 7:11 pm
Affiliation:

Re: problems calculating the 2D-NbS2' Tc

Post by hpaudya1 »

Hi yq_zhao,

Can you make sure that scf.in and nscf.in are correctly done? Please provide your scf.out and nscf.out files.

Best,
Hari Paudyal

yq_zhao
Posts: 13
Joined: Sun Mar 28, 2021 1:06 pm
Affiliation: condensed state physics

Re: problems calculating the 2D-NbS2' Tc

Post by yq_zhao »

thanks for your repeat, scf.out,and nscf.out file end with
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
this is nscf.out:

Program PWSCF v.6.7MaX starts on 6May2021 at 16: 4:53

This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote

Parallel version (MPI), running on 4 processors

MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Reading input from nscf.in
Warning: card &IONS ignored
Warning: card ION_DYNAMICS='BFGS' ignored
Warning: card / ignored
Warning: card &CELL ignored
Warning: card CELL_DYNAMICS = 'BFGS' , ignored
Warning: card PRESS = 0.00 , ignored
Warning: card CELL_DOFREE=2DXY, ignored
Warning: card / ignored

Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3

Atomic positions and unit cell read from directory:
./NbS2.save/
Atomic positions from file used, from input discarded


Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used


Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 211 139 55 43563 23695 5939
Max 212 140 57 43582 23728 5945
Sum 847 559 223 174295 94857 23771



bravais-lattice index = 4
lattice parameter (alat) = 6.3547 a.u.
unit-cell volume = 1982.6116 (a.u.)^3
number of atoms/cell = 6
number of atomic types = 2
number of electrons = 50.00
number of Kohn-Sham states= 40
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 300.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)

celldm(1)= 6.581175 celldm(2)= 0.000000 celldm(3)= 8.614234
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000

crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 8.921270 )

reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 0.000000 0.112092 )


PseudoPot. # 1 for Nb read from file:
../Nb.pbe-nsp-van.UPF
MD5 check sum: 237b41cbed8d7c3099940eb95407720c
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 887 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 6 coefficients, rinner = 1.000 1.000 1.000
1.000 1.000

PseudoPot. # 2 for S read from file:
../S.pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 44677d2e36563e6634e76cc7161b7ed9
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.1.2
Using radial grid of 1151 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients


atomic species valence mass pseudopotential
Nb 13.00 92.91000 Nb( 1.00)
S 6.00 32.06500 S ( 1.00)

6 Sym. Ops. (no inversion) found


s frac. trans.

isym = 1 identity

cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )

cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )


isym = 2 120 deg rotation - cryst. axis [0,0,1]

cryst. s( 2) = ( 0 1 0 )
( -1 -1 0 )
( 0 0 1 )

cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )


isym = 3 120 deg rotation - cryst. axis [0,0,-1]

cryst. s( 3) = ( -1 -1 0 )
( 1 0 0 )
( 0 0 1 )

cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )


isym = 4 inv. 180 deg rotation - cart. axis [1,0,0]

cryst. s( 4) = ( -1 0 0 )
( 1 1 0 )
( 0 0 1 )

cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )


isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0]

cryst. s( 5) = ( 1 1 0 )
( 0 -1 0 )
( 0 0 1 )

cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )


isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0]

cryst. s( 6) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )

cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )


point group C_3v (3m)
there are 3 classes
the character table:

E 2C3 3s_v
A_1 1.00 1.00 1.00
A_2 1.00 1.00 -1.00
E 2.00 -1.00 0.00

the symmetry operations in each class and the name of the first element:

E 1
identity
2C3 2 3
120 deg rotation - cryst. axis [0,0,1]
3s_v 4 5 6
inv. 180 deg rotation - cart. axis [1,0,0]

Cartesian axes

site n. atom positions (alat units)
1 Nb tau( 1) = ( 0.0000000 0.0000000 2.9549476 )
2 Nb tau( 2) = ( 0.0000000 0.0000000 0.9849825 )
3 S tau( 3) = ( 0.5000015 0.2886753 3.4208014 )
4 S tau( 4) = ( 0.0000000 0.5773519 0.5191317 )
5 S tau( 5) = ( 0.0000000 0.5773519 1.4508304 )
6 S tau( 6) = ( 0.5000015 0.2886753 2.4890967 )

Crystallographic axes

site n. atom positions (cryst. coord.)
1 Nb tau( 1) = ( 0.0000000 0.0000000 0.3312250 )
2 Nb tau( 2) = ( 0.0000000 0.0000000 0.1104083 )
3 S tau( 3) = ( 0.6666683 0.3333336 0.3834433 )
4 S tau( 4) = ( 0.3333343 0.6666685 0.0581903 )
5 S tau( 5) = ( 0.3333343 0.6666685 0.1626260 )
6 S tau( 6) = ( 0.6666683 0.3333336 0.2790070 )

number of k points= 324 Gaussian smearing, width (Ry)= 0.1000
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0061728
k( 2) = ( 0.0000000 0.0641500 0.0000000), wk = 0.0061728
k( 3) = ( 0.0000000 0.1283001 0.0000000), wk = 0.0061728
k( 4) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0061728
k( 5) = ( 0.0000000 0.2566001 0.0000000), wk = 0.0061728
......
k( 323) = ( 0.9444444 1.5716757 0.0000000), wk = 0.0061728
k( 324) = ( 0.9444444 1.6358258 0.0000000), wk = 0.0061728

cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0061728
k( 2) = ( 0.0000000 0.0555556 0.0000000), wk = 0.0061728
k( 3) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0061728
k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0061728
......
k( 322) = ( 0.9444444 0.8333333 0.0000000), wk = 0.0061728
k( 323) = ( 0.9444444 0.8888889 0.0000000), wk = 0.0061728
k( 324) = ( 0.9444444 0.9444444 0.0000000), wk = 0.0061728

Dense grid: 174295 G-vectors FFT dimensions: ( 36, 36, 320)

Smooth grid: 94857 G-vectors FFT dimensions: ( 30, 30, 256)

Dynamical RAM for wfc: 1.81 MB

Dynamical RAM for wfc (w. buffer): 1.81 MB

Dynamical RAM for str. fact: 1.33 MB

Dynamical RAM for local pot: 0.00 MB

Dynamical RAM for nlocal pot: 4.88 MB

Dynamical RAM for qrad: 2.78 MB

Dynamical RAM for rho,v,vnew: 4.37 MB

Dynamical RAM for G-vectors: 2.67 MB

Dynamical RAM for h,s,v(r/c): 0.29 MB

Dynamical RAM for <psi|beta>: 0.07 MB

Dynamical RAM for psi: 3.61 MB

Dynamical RAM for hpsi: 3.61 MB

Dynamical RAM for spsi: 3.61 MB

Dynamical RAM for wfcinit/wfcrot: 3.83 MB

Dynamical RAM for addusdens: 126.35 MB

Estimated static dynamical RAM per process > 23.79 MB

Estimated max dynamical RAM per process > 150.14 MB

Estimated total dynamical RAM > 600.55 MB

The potential is recalculated from file :
./NbS2.save/charge-density


negative rho (up, down): 9.267E-04 0.000E+00
Starting wfcs are 42 randomized atomic wfcs

Band Structure Calculation
Davidson diagonalization with overlap

Computing kpt #: 1 of 324
total cpu time spent up to now is 3.3 secs

Computing kpt #: 2 of 324
total cpu time spent up to now is 5.8 secs

Computing kpt #: 3 of 324
total cpu time spent up to now is 8.3 secs

Computing kpt #: 4 of 324
total cpu time spent up to now is 10.9 secs

......

Computing kpt #: 319 of 324
total cpu time spent up to now is 947.4 secs

Computing kpt #: 320 of 324
total cpu time spent up to now is 950.8 secs

Computing kpt #: 321 of 324
total cpu time spent up to now is 953.6 secs

Computing kpt #: 322 of 324
total cpu time spent up to now is 956.2 secs

Computing kpt #: 323 of 324
total cpu time spent up to now is 958.7 secs

Computing kpt #: 324 of 324
total cpu time spent up to now is 961.1 secs

ethr = 1.00E-13, avg # of iterations = 78.4

total cpu time spent up to now is 961.1 secs

End of band structure calculation

k = 0.0000 0.0000 0.0000 ( 11761 PWs) bands (ev):

-54.8695 -54.8619 -30.9683 -30.9612 -30.8044 -30.8043 -30.7969 -30.7969
-13.4354 -13.3821 -12.2087 -12.1218 -5.0843 -4.7970 -2.2570 -2.2570
-2.2492 -2.2492 -1.6316 -1.2465 -1.2464 -1.2393 -1.2392 -0.9777
0.8649 1.2212 2.9552 2.9552 2.9882 2.9883 3.1438 3.1438
3.1633 3.1633 5.1304 5.2290 5.4852 5.6374 5.9920 6.6084

k = 0.0000 0.0642 0.0000 ( 11785 PWs) bands (ev):

-54.8685 -54.8610 -30.9662 -30.9590 -30.8150 -30.8076 -30.8067 -30.7993
-13.3981 -13.3450 -12.1966 -12.1110 -5.0386 -4.7517 -2.3641 -2.3554
-2.2199 -2.2116 -1.8104 -1.4855 -1.3134 -1.3044 -1.1300 -0.8181
0.8360 1.1532 2.9306 2.9500 3.0349 3.0667 3.0700 3.1078
3.1109 3.1343 5.2961 5.3844 5.5734 5.7402 6.0592 6.6685

k = 0.0000 0.1283 0.0000 ( 11831 PWs) bands (ev):

-54.8658 -54.8583 -30.9598 -30.9527 -30.8457 -30.8382 -30.8136 -30.8061
-13.2890 -13.2366 -12.1612 -12.0794 -4.9089 -4.6240 -2.6470 -2.6357
-2.1336 -2.1128 -2.1032 -1.8631 -1.4916 -1.4795 -1.0221 -0.6903
0.7313 0.9510 2.8510 2.9010 2.9108 3.0128 3.0492 3.0656
3.2633 3.2971 5.5909 5.6809 5.9244 6.1460 6.2891 6.8496

k = 0.0000 0.1925 0.0000 ( 11791 PWs) bands (ev):

-54.8616 -54.8541 -30.9501 -30.9430 -30.8923 -30.8848 -30.8240 -30.8166
-13.1174 -13.0664 -12.1055 -12.0298 -4.7216 -4.4430 -3.0176 -3.0019
-2.4938 -2.2709 -1.9491 -1.9367 -1.7329 -1.7182 -1.0285 -0.6964
0.5200 0.6425 2.7061 2.9025 2.9059 2.9448 2.9450 3.1368
3.5629 3.6022 5.8864 5.9831 6.3452 6.7886 6.8157 7.1966

.......

k = 0.9444 1.1868 0.0000 ( 11859 PWs) bands (ev):

-54.8378 -54.8303 -31.1421 -31.1347 -30.8951 -30.8884 -30.8879 -30.8810
-11.9954 -11.9760 -11.7421 -11.7187 -4.9797 -4.9481 -4.1075 -4.0059
-3.5046 -3.4900 -2.7172 -2.6870 -1.5339 -1.2634 -1.2441 -1.2169
-0.0303 0.0554 2.9580 2.9742 3.3756 3.4168 4.0720 4.2842
4.5751 4.6849 6.1962 6.6827 7.9864 8.0548 8.2703 8.4707

k = 0.9444 1.2509 0.0000 ( 11866 PWs) bands (ev):

-54.8397 -54.8321 -31.1229 -31.1155 -30.8994 -30.8922 -30.8835 -30.8761
-12.0974 -12.0708 -11.7748 -11.7444 -4.8815 -4.8365 -3.9852 -3.8807
-3.4985 -3.4599 -2.6730 -2.6375 -1.4874 -1.3065 -1.2682 -1.1944
-0.1181 -0.0384 2.9084 2.9327 3.2369 3.3402 3.9598 4.1554
4.5888 4.6578 6.5994 6.9702 7.8037 7.9716 8.1089 8.4144

k = 0.9444 1.3151 0.0000 ( 11827 PWs) bands (ev):

-54.8432 -54.8356 -31.0867 -31.0793 -30.9075 -30.9003 -30.8743 -30.8669
-12.2793 -12.2445 -11.8334 -11.7926 -4.7073 -4.6349 -3.7603 -3.6505
-3.5045 -3.4397 -2.5829 -2.5394 -1.4088 -1.3746 -1.3579 -1.1030
-0.1905 -0.1242 2.8088 2.8457 3.0794 3.2391 3.7461 3.9472
4.5357 4.5745 7.1997 7.2690 7.4905 7.8054 7.9783 8.1128

k = 0.9444 1.3792 0.0000 ( 11838 PWs) bands (ev):

-54.8479 -54.8403 -31.0376 -31.0301 -30.9184 -30.9112 -30.8619 -30.8544
-12.5098 -12.4682 -11.9079 -11.8562 -4.5223 -4.3933 -3.5867 -3.5147
-3.3939 -3.2778 -2.4433 -2.3934 -1.5118 -1.4864 -1.2595 -0.9716
-0.1404 -0.0829 2.6981 2.7718 2.9506 3.1409 3.4714 3.6836
4.3752 4.4145 6.9569 7.0248 7.4212 7.8312 7.9681 8.0778

k = 0.9444 1.4434 0.0000 ( 11833 PWs) bands (ev):

-54.8532 -54.8457 -30.9811 -30.9737 -30.9307 -30.9236 -30.8477 -30.8403
-12.7561 -12.7096 -11.9878 -11.9258 -4.4671 -4.2462 -3.4952 -3.4735
-3.0486 -2.8963 -2.2486 -2.1999 -1.6696 -1.6517 -1.1124 -0.8211
0.0639 0.1230 2.6341 2.7580 2.8729 3.0435 3.1942 3.4079
4.1233 4.1682 6.5081 6.5881 6.9781 7.5580 7.6992 8.1644

k = 0.9444 1.5075 0.0000 ( 11805 PWs) bands (ev):

-54.8585 -54.8510 -30.9431 -30.9359 -30.9241 -30.9166 -30.8335 -30.8260
-12.9889 -12.9393 -12.0636 -11.9926 -4.5983 -4.3286 -3.2318 -3.2169
-2.6825 -2.4864 -1.9977 -1.9619 -1.8487 -1.8362 -0.9932 -0.6929
0.3539 0.4334 2.6430 2.8074 2.8723 2.9562 2.9864 3.1913
3.8121 3.8568 6.1029 6.1973 6.5803 7.1325 7.2336 7.5645

k = 0.9444 1.5717 0.0000 ( 11798 PWs) bands (ev):

-54.8632 -54.8557 -30.9539 -30.9467 -30.8734 -30.8660 -30.8209 -30.8134
-13.1845 -13.1329 -12.1272 -12.0491 -4.7904 -4.5084 -2.8779 -2.8657
-2.3397 -2.0943 -2.0187 -2.0087 -1.7115 -1.6956 -0.9556 -0.6420
0.6108 0.7606 2.7451 2.8637 2.8783 2.9391 2.9625 3.0921
3.4853 3.5263 5.7770 5.8737 6.2153 6.5661 6.6014 7.0445

k = 0.9444 1.6358 0.0000 ( 11807 PWs) bands (ev):

-54.8667 -54.8592 -30.9619 -30.9547 -30.8355 -30.8280 -30.8116 -30.8041
-13.3248 -13.2722 -12.1728 -12.0898 -4.9507 -4.6650 -2.5568 -2.5474
-2.1491 -2.1406 -2.0349 -1.7461 -1.4549 -1.4495 -1.0225 -0.7010
0.7693 1.0177 2.8867 2.8943 2.9332 3.0318 3.0464 3.0943
3.2051 3.2407 5.5169 5.6033 5.8046 6.0018 6.2053 6.7885

Writing output data file ./NbS2.save/

init_run : 0.54s CPU 0.63s WALL ( 1 calls)
electrons : 947.21s CPU 960.34s WALL ( 1 calls)

Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
wfcinit:atom : 0.24s CPU 0.24s WALL ( 324 calls)
wfcinit:wfcr : 22.93s CPU 23.29s WALL ( 324 calls)
potinit : 0.05s CPU 0.06s WALL ( 1 calls)
hinit0 : 0.22s CPU 0.23s WALL ( 1 calls)

Called by electrons:
c_bands : 947.21s CPU 960.34s WALL ( 1 calls)
v_of_rho : 0.04s CPU 0.05s WALL ( 1 calls)
v_h : 0.00s CPU 0.00s WALL ( 1 calls)
v_xc : 0.04s CPU 0.05s WALL ( 1 calls)
newd : 0.16s CPU 0.21s WALL ( 1 calls)

Called by c_bands:
init_us_2 : 0.29s CPU 0.38s WALL ( 324 calls)
cegterg : 917.54s CPU 929.36s WALL ( 1404 calls)

Called by sum_band:

Called by *egterg:
cdiaghg : 49.77s CPU 50.03s WALL ( 25719 calls)
cegterg:over : 46.78s CPU 47.64s WALL ( 25395 calls)
cegterg:upda : 32.98s CPU 33.13s WALL ( 25395 calls)
cegterg:last : 56.91s CPU 57.08s WALL ( 10764 calls)
h_psi : 700.92s CPU 711.13s WALL ( 27123 calls)
s_psi : 33.35s CPU 33.56s WALL ( 27123 calls)
g_psi : 3.60s CPU 3.62s WALL ( 25395 calls)

Called by h_psi:
h_psi:calbec : 31.07s CPU 31.46s WALL ( 27123 calls)
vloc_psi : 629.88s CPU 639.44s WALL ( 27123 calls)
add_vuspsi : 37.33s CPU 37.54s WALL ( 27123 calls)

General routines
calbec : 30.96s CPU 31.36s WALL ( 27123 calls)
fft : 0.03s CPU 0.04s WALL ( 13 calls)
ffts : 0.00s CPU 0.00s WALL ( 1 calls)
fftw : 575.23s CPU 583.95s WALL ( 905784 calls)
interpolate : 0.00s CPU 0.00s WALL ( 1 calls)
davcio : 0.16s CPU 0.91s WALL ( 648 calls)

Parallel routines
fft_scatt_xy : 79.41s CPU 80.58s WALL ( 905798 calls)
fft_scatt_yz : 92.64s CPU 94.12s WALL ( 905798 calls)

PWSCF : 15m48.96s CPU 16m 5.36s WALL


This run was terminated on: 16:20:59 6May2021

=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

hpaudya1
Posts: 138
Joined: Tue Mar 21, 2017 7:11 pm
Affiliation:

Re: problems calculating the 2D-NbS2' Tc

Post by hpaudya1 »

Hi yq_zhao,

Please replace the following line in your epw.in, because you are missing ' at the end of the line. Because of which, code could not read the later input flags correctly.

wdata(6) = 'bands_plot = .true.'

This should work fine now.

Best,
Hari Paudyal

yq_zhao
Posts: 13
Joined: Sun Mar 28, 2021 1:06 pm
Affiliation: condensed state physics

Re: problems calculating the 2D-NbS2' Tc

Post by yq_zhao »

thanks for your repeat, my problem has been solved.

shamlg123
Posts: 5
Joined: Thu Jun 23, 2022 11:19 am
Affiliation: xi'an university of science

Re: problems calculating the 2D-NbS2' Tc

Post by shamlg123 »

Hi ,Zhao,
I meet the same error but I can not solve it, Can you give me a help how to do ?
Thank you
Kong

Post Reply