[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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