[Pw_forum] Spin polarized option for tetragonal
Vi Vo
vovi47 at yahoo.com
Fri May 28 07:34:43 CEST 2010
Dear PWSCF users,
I set up an input to run a scf calculation for a body center tetragonal (BCT) system (ibrav=7), with nspin=2 (spin-polarized). However, I kept having the following errors:
task # 5
from read_namelists : error # 19
reading namelist system
I am not sure if the spin polarized option is implemented for BCT case or my input is wrong. Could you help me with this.
Below is a section of my input (I have error in the system namelist):
&system
ibrav= 7
celldm(1) = 31.535747297405
celldm(3) = 1.3342521572387
nat=104, ntyp= 3
nbnd= 840
nelec = 840
npsin = 2
starting_magnetization(1)=0.7,
occupations='smearing', smearing='marzari-vanderbilt', degauss=0.008
ecutwfc = 30.0
/
&electrons
diagonalization='cg'
mixing_beta = 0.30
conv_thr = 1.0d-7
/
ATOMIC_SPECIES
Sb 121.757 Sb.rel-pbe-rrkj.UPF
Mn 54.93805 Mn.pbe-sp-van.UPF
Ca 40.078 Ca.pbe-nsp-van.UPF
ATOMIC_POSITIONS crystal
Sb 0.7500 0.5105 0.9895
Sb 0.7500 0.2395 0.2605
Sb 0.9790 0.2605 0.5105
...........................
Mn ...............
Thank you very much,
Vi Vo
Chemical Engineering,
University of Houston
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100527/bf4af4b7/attachment.html>
More information about the users
mailing list