[Pw_forum] Error in nscf calculation
ben liew
liewkienben at gmail.com
Mon Dec 28 16:04:51 CET 2015
Hi all,
I am doing dos calculation of pyrolusite MnO2. I have run relax calculation
and use the coordinate after the relax calculation in scf calculation. At
this stage, everything work normally. When I try to run nscf calculation,
the calculation stopped the following message come out:
' Check: negative/imaginary core charge= -0.000040 0.000000 '
May I know what is wrong with my calculation. I hereby attach my scf.in
file and nscf.in file for everyone reference.
1. scf.in file
&control
calculation = 'scf'
tstress=.true.
tprnfor=.true.
pseudo_dir='./'
outdir='./slabscf'
prefix='pyrolusite'
tefield=.true.
dipfield=.true.
/
&system
ibrav=8,
A=5.7126, B=6.2199, C=25.0
nat=36, ntyp=2,
nspin=2
starting_magnetization(1)=0.2
ecutwfc=37.0
ecutrho=250.0
occupations='smearing'
smearing='m-v'
degauss=0.01
edir=3
emaxpos=0.7
eopreg=0.10
eamp=0.001
/
&electrons
electron_maxstep=1000
conv_thr=1.0d-6
mixing_mode='local-TF'
mixing_beta=0.3
/
ATOMIC_SPECIES
Mn 54.9380 Mn.pbe-spn-kjpaw_psl.0.3.1.UPF
O 15.9994 O.pbe-kjpaw.UPF
ATOMIC_POSITIONS (angstrom)
O 1.428129 3.109734 0.000000
O 1.428129 0.000241 0.652526
Mn 1.428129 3.109896 1.883398
O 0.000000 1.885646 1.883398
O 0.000000 4.334118 1.883398
Mn 0.000000 0.000062 1.883398
O 0.000000 5.014614 4.987475
O 0.000000 1.205401 4.987475
Mn 0.000000 3.109816 4.987475
Mn 1.428129 0.000027 4.987475
O 1.428129 3.109734 3.767387
O 1.428129 0.000241 3.114269
O 1.428144 3.109942 6.277859
O 1.428140 0.000037 6.976687
Mn 1.428137 3.109956 8.263739
O -0.000008 1.837652 8.624445
O -0.000009 4.382261 8.624424
Mn -0.000005 0.000005 8.125603
O 4.284429 3.109734 0.000000
O 4.284429 0.000241 0.652526
Mn 4.284429 3.109896 1.883398
O 2.856300 1.885646 1.883398
O 2.856300 4.334118 1.883398
Mn 2.856300 0.000062 1.883398
O 2.856300 5.014614 4.987475
O 2.856300 1.205401 4.987475
Mn 2.856300 3.109816 4.987475
Mn 4.284429 0.000027 4.987475
O 4.284429 3.109734 3.767387
O 4.284429 0.000241 3.114269
O 4.284444 3.109942 6.277858
O 4.284443 0.000037 6.976682
Mn 4.284443 3.109956 8.263741
O 2.856291 1.837649 8.624444
O 2.856292 4.382262 8.624424
Mn 2.856292 0.000007 8.125603
K_POINTS (automatic)
5 5 1 0 0 0
2. nscf.in file
&control
calculation = 'nscf'
tstress=.true.
tprnfor=.true.
pseudo_dir='./'
outdir='./slabscf'
prefix='pyrolusite'
tefield=.true.
dipfield=.true.
/
&system
ibrav=8,
A=5.7126, B=6.2199, C=25.0
nat=36, ntyp=2,
nspin=2
starting_magnetization(1)=0.2
ecutwfc=37.0
ecutrho=250.0
occupations='tetrahedra'
smearing='m-v'
degauss=0.01
edir=3
emaxpos=0.7
eopreg=0.10
eamp=0.001
/
&electrons
electron_maxstep=1000
conv_thr=1.0d-6
mixing_mode='local-TF'
mixing_beta=0.3
/
ATOMIC_SPECIES
Mn 54.9380 Mn.pbe-spn-kjpaw_psl.0.3.1.UPF
O 15.9994 O.pbe-kjpaw.UPF
ATOMIC_POSITIONS (angstrom)
O 1.428129 3.109734 0.000000
O 1.428129 0.000241 0.652526
Mn 1.428129 3.109896 1.883398
O 0.000000 1.885646 1.883398
O 0.000000 4.334118 1.883398
Mn 0.000000 0.000062 1.883398
O 0.000000 5.014614 4.987475
O 0.000000 1.205401 4.987475
Mn 0.000000 3.109816 4.987475
Mn 1.428129 0.000027 4.987475
O 1.428129 3.109734 3.767387
O 1.428129 0.000241 3.114269
O 1.428144 3.109942 6.283084
O 1.428144 0.000036 6.975221
Mn 1.428140 3.109954 8.255713
O -0.000008 1.836476 8.625906
O -0.000008 4.383439 8.625887
Mn -0.000004 0.000009 8.129955
O 4.284429 3.109734 0.000000
O 4.284429 0.000241 0.652526
Mn 4.284429 3.109896 1.883398
O 2.856300 1.885646 1.883398
O 2.856300 4.334118 1.883398
Mn 2.856300 0.000062 1.883398
O 2.856300 5.014614 4.987475
O 2.856300 1.205401 4.987475
Mn 2.856300 3.109816 4.987475
Mn 4.284429 0.000027 4.987475
O 4.284429 3.109734 3.767387
O 4.284429 0.000241 3.114269
O 4.284444 3.109942 6.283084
O 4.284444 0.000036 6.975221
Mn 4.284440 3.109954 8.255713
O 2.856292 1.836476 8.625906
O 2.856292 4.383439 8.625887
Mn 2.856296 0.000009 8.129955
K_POINTS (automatic)
10 10 1 0 0 0
Thank you for every replies and happy new year.
Best Regards,
*Ben Liew*
Ph.D Student
Fuel Cell Institute,
The National University of Malaysia,
43600 Bangi,
Selangor, Malaysia.
Contact no. : +6016 552 0878
Email : liewkienben at gmail.com
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