[Pw_forum] from phq_readin : error # 1 , no elec. field with metals

玮 王 wangweiphysics at yahoo.com.cn
Sat Apr 25 17:39:28 CEST 2009


Dear all, 
   I want to calculate phonon frequencies at Gamma for superconductor KOs2O6, according to the example02, first I run scf calculation using pw.x command without any error, but when I perform the phonon calculation, the error appears as forrows:
   from phq_readin: error #       1
   no elec. field with metals
Who can tell me why? Thank you very much!
 
The input files as follows:
kos2o6.scf.in
  &CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/home/ww/data/kos2o6/' ,
                      wfcdir = '/home/ww/data/kos2o6/' ,
                  pseudo_dir = '/home/ww/PWscf/pseudo/' ,
                      prefix = 'kos2o6' ,
 /
 &SYSTEM
                       ibrav = 2,
                   celldm(1) = 19.0945,
                         nat = 18,
                        ntyp = 3,
                     ecutwfc = 60 ,
                     ecutrho = 600 ,
                 occupations = 'smearing' ,
                     degauss = 0.03
                    smearing = 'gauss' ,
 /
 &ELECTRONS
                    conv_thr = 1.0D-8 ,
                 mixing_beta = 0.7 ,
 /
ATOMIC_SPECIES
    K   39.10000  K.pbe-sp.UPF
   Os  190.20000  Os.pbe-n-van.UPF
    O   16.00000  O.pbe-van_ak.UPF
ATOMIC_POSITIONS crystal
   ....
K_POINTS {automatic}
  10  10  10  0  0  0

kos2o6.phG.in:
     phonons of kos2o6 at Gamma
 &inputph
  tr2_ph=1.0d-14,
  prefix='kos2o6',
  epsil=.true.,
  amass(1)=39.10,
  amass(2)=190.2,
  amass(3)=16.00,
  outdir='/home/ww/data/kos2o6/',
  fildyn='kos2o6.dynG',
 /
0.0 0.0 0.0



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