Dear QE users,
Recently I tried to make a 'bands' calculation on my system but running
pw.x on QE 5.0.3 version is giving me the following error:
*Error in routine potinit (1): starting and expected charges differ *
I had carried out a 'scf' and a 'nscf' calculations on the same system eith
the same pseusopotential file, but have not faced any error.
My input file is as follows:
&CONTROL
calculation = 'bands' ,
restart_mode = 'from_scratch' ,
wf_collect = .false. ,
outdir = './' ,
wfcdir = './' ,
pseudo_dir = '/home/sunetra/Desktop/In.qe/' ,
prefix = 'In.Pl.scf.4d' ,
lkpoint_dir = .true. ,
disk_io = 'default' ,
verbosity = 'high' ,
etot_conv_thr = 1.0D-4 ,
forc_conv_thr = 1.0D-3 ,
tstress = .true. ,
tprnfor = .true. ,
/
&SYSTEM
ibrav = 0,
nat = 2,
ntyp = 1,
ecutwfc = 30 ,
ecutrho = 120 ,
nbnd = 15,
input_dft = 'PBE' ,
occupations = 'smearing' ,
degauss = 0.03 ,
smearing = 'gaussian' ,
/
&ELECTRONS
electron_maxstep = 100,
conv_thr = 1.D-10 ,
mixing_mode = 'plain' ,
mixing_beta = 0.5 ,
mixing_ndim = 4,
diagonalization = 'david' ,
/
CELL_PARAMETERS angstrom
4.953665310 0.000000000 0.000000000
2.476832660 4.290000000 0.000000000
0.000000000 0.000000000 20.000000000
ATOMIC_SPECIES
In 114.81800 In.pbe-hgh.UPF
ATOMIC_POSITIONS angstrom
In 2.476832660 1.430000000 0.000000000
In 4.953665310 2.860000000 0.000000000
K_POINTS crystal_b
63
0.000000000 0.000000000 0.000000000 1.000000000
0.020000000 0.020000000 0.000000000 1.000000000
0.040000000 0.040000000 0.000000000 1.000000000
0.060000000 0.060000000 0.000000000 1.000000000
0.080000000 0.080000000 0.000000000 1.000000000
0.100000000 0.100000000 0.000000000 1.000000000
0.120000000 0.120000000 0.000000000 1.000000000
0.140000000 0.140000000 0.000000000 1.000000000
0.160000000 0.160000000 0.000000000 1.000000000
0.180000000 0.180000000 0.000000000 1.000000000
0.200000000 0.200000000 0.000000000 1.000000000
0.220000000 0.220000000 0.000000000 1.000000000
0.240000000 0.240000000 0.000000000 1.000000000
0.260000000 0.260000000 0.000000000 1.000000000
0.280000000 0.280000000 0.000000000 1.000000000
0.300000000 0.300000000 0.000000000 1.000000000
0.320000000 0.320000000 0.000000000 1.000000000
0.330000000 0.330000000 0.000000000 1.000000000
0.350000000 0.330000000 0.000000000 1.000000000
0.370000000 0.330000000 0.000000000 1.000000000
0.400000000 0.330000000 0.000000000 1.000000000
0.430000000 0.330000000 0.000000000 1.000000000
0.460000000 0.330000000 0.000000000 1.000000000
0.490000000 0.330000000 0.000000000 1.000000000
0.520000000 0.330000000 0.000000000 1.000000000
0.550000000 0.330000000 0.000000000 1.000000000
0.580000000 0.330000000 0.000000000 1.000000000
0.610000000 0.330000000 0.000000000 1.000000000
0.640000000 0.330000000 0.000000000 1.000000000
0.667000000 0.333000000 0.000000000 1.000000000
0.640000000 0.300000000 0.000000000 1.000000000
0.610000000 0.280000000 0.000000000 1.000000000
0.580000000 0.260000000 0.000000000 1.000000000
0.560000000 0.240000000 0.000000000 1.000000000
0.540000000 0.220000000 0.000000000 1.000000000
0.520000000 0.200000000 0.000000000 1.000000000
0.500000000 0.180000000 0.000000000 1.000000000
0.500000000 0.160000000 0.000000000 1.000000000
0.500000000 0.140000000 0.000000000 1.000000000
0.500000000 0.120000000 0.000000000 1.000000000
0.500000000 0.100000000 0.000000000 1.000000000
0.500000000 0.080000000 0.000000000 1.000000000
0.500000000 0.060000000 0.000000000 1.000000000
0.500000000 0.040000000 0.000000000 1.000000000
0.500000000 0.020000000 0.000000000 1.000000000
0.500000000 0.000000000 0.000000000 1.000000000
0.470000000 0.000000000 0.000000000 1.000000000
0.440000000 0.000000000 0.000000000 1.000000000
0.410000000 0.000000000 0.000000000 1.000000000
0.380000000 0.000000000 0.000000000 1.000000000
0.350000000 0.000000000 0.000000000 1.000000000
0.320000000 0.000000000 0.000000000 1.000000000
0.290000000 0.000000000 0.000000000 1.000000000
0.250000000 0.000000000 0.000000000 1.000000000
0.220000000 0.000000000 0.000000000 1.000000000
0.190000000 0.000000000 0.000000000 1.000000000
0.150000000 0.000000000 0.000000000 1.000000000
0.120000000 0.000000000 0.000000000 1.000000000
0.100000000 0.000000000 0.000000000 1.000000000
0.080000000 0.000000000 0.000000000 1.000000000
0.050000000 0.000000000 0.000000000 1.000000000
0.030000000 0.000000000 0.000000000 1.000000000
0.000000000 0.000000000 0.000000000 1.000000000
Can anybody please point out where lies the fault in my input file?
Thank you.
Regards,
Sunetra Das.
Assistant Professor,
Department of Physics
MMC College,
Kolkata, India.
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