[Pw_forum] error in band structure calculation
Xinxin Yao
yaoxinxin at mail.sdu.edu.cn
Tue Apr 3 12:08:42 CEST 2007
Hi users,
I meet some problems when calculate the band structures.
At first, I did an vc-relax calculation. After that, when I did the band
structure calculation, I got an error as follows:
nbndx = 640 nbnd = 160 natomwfc = 274 npwx = 20423
nelec = 278.00 nkb = 222 ngl = 1519
Check: negative/imaginary core charge= -0.000025 0.000000
The potential is recalculated from file :
ge-mn.save/charge-density.xml
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from potinit : error # 1
starting and expected charges differ
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Could someone suggest me something, please?
Regards,
Xinxin Yao
My input for scf calculation is the following:
&CONTROL
title = ge-mn ,
calculation = 'vc-relax' ,
restart_mode = 'from_scratch' ,
wf_collect = .true. ,
outdir = './' ,
pseudo_dir = '../' ,
prefix = ge-mn ,
disk_io = 'minimal' ,
verbosity = 'high' ,
nstep = 1000 ,
tstress = .true. ,
tprnfor = .true. ,
dt = 100 ,
/
&SYSTEM
ibrav = 1,
celldm(1) = 21.1940,
nat = 64,
ntyp = 3,
ecutwfc = 40 ,
nbnd = 160,
occupations = 'tetrahedra' ,
degauss = 0.005 ,
smearing = 'methfessel-paxton' ,
nspin = 2 ,
starting_magnetization(2) = 3,
starting_magnetization(3) = -3,
/
&ELECTRONS
electron_maxstep = 100,
conv_thr = 1E-5 ,
startingpot = 'atomic' ,
startingwfc = 'atomic' ,
mixing_mode = 'plain' ,
mixing_beta = 0.2 ,
diagonalization = 'david' ,
/
&IONS
ion_dynamics = 'damp' ,
/
&CELL
cell_dynamics = 'damp-pr' ,
/
ATOMIC_SPECIES
Ge 72.64100 ge.ncpp
Mn1 54.93800 Mn.pbe-sp-van.UPF
Mn2 54.93800 Mn.pbe-sp-van.UPF
ATOMIC_POSITIONS alat
......
K_POINTS automatic
4 4 4 1 1 1
The input for band structure calculation is the following:
&CONTROL
calculation = 'nscf' ,
restart_mode = 'from_scratch' ,
outdir = '/home/disk2/work/7.05/temp/' ,
pseudo_dir = '/home/neshque/work/PSEUDOPOTENTIAL/' ,
prefix = ge-mn ,
wf_collect = .true. ,
disk_io = 'minimal' ,
verbosity = 'high' ,
/
&SYSTEM
ibrav = 1,
celldm(1) = 21.1940,
nat = 64,
ntyp = 3,
ecutwfc = 40 ,
nbnd = 160,
degauss = 0.005 ,
smearing = 'methfessel-paxton' ,
nspin = 2 ,
starting_magnetization(2) = 3 ,
starting_magnetization(3) = -3 ,
/
&ELECTRONS
conv_thr = 1E-5 ,
/
ATOMIC_SPECIES
Ge 72.64100 ge.ncpp
Mn1 54.93800 Mn.pbe-sp-van.UPF
Mn2 54.93800 Mn.pbe-sp-van.UPF
ATOMIC_POSITIONS alat
......
K_POINTS tpiba
11
give manually
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