[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


      
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