[Pw_forum] Charge is wrong ...in the output file
Dimpy Sharma
dimpy.sharma at tyndall.ie
Tue Aug 11 19:10:02 CEST 2009
Hi QEs users,
I got an error in my output file as follows
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from electrons : error # 1
charge is wrong
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
However from my previous survey in PW_forum, I have found that this problem may be due to not doing spin polarized calculation with an odd number of electrons, what does it mean?
My input file is
&CONTROL
calculation ='scf'
restart_mode ='from_scratch'
outdir = '/sfihome/dsharma/Pscf/test'
pseudo_dir = '/sfiwork/dsharma/QE_Pseudos/'
prefix = 'Pscf1'
tstress = .true.
tprnfor = .true.
etot_conv_thr = 1.D-4
forc_conv_thr = 1.D-3
nstep = 600
/
&SYSTEM
ibrav = 0
celldm(1) =20.40066
nat = 94
ntyp = 3
ecutwfc = 30
ecutrho = 120
nbnd = 220
/
&ELECTRONS
diagonalization ='cg'
mixing_mode = 'plain'
conv_thr = 1.0d-6
mixing_beta = 0.7
/
CELL_PARAMETERS cubic
1.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 5.000000000
ATOMIC_SPECIES
Si 28.08600 Si.pz-vbc.UPF
H 1.00800 H.pz-vbc.UPF
O 15.9994 O.pz-rrkjus.UPF
ATOMIC_POSITIONS angstroms
O 7.0781 6.9497 27.1761
O 4.3952 6.9992 27.2391
H 7.4599 6.0212 27.1358
H 5.3921 7.0051 27.1349
H 1.5615 4.4933 27.1304
Si 3.4277 0.5123 26.6794
Si 7.2634 3.3235 26.6750
Si 0.4470 0.4413 26.6627
........
K_POINTS automatic
2 2 1 0 0 0
Can anyboy please help?
DS.
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