[Pw_forum] ESPRESSO-4.2

shudong wang sd.wang000 at gmail.com
Sat May 15 09:50:42 CEST 2010


    Dear developers:
I use v4.2 do relax calculation,but it appears:

    Message from routine iosys:
     pot_extrapolation='second_order' not available, using 'atomic'
     Message from routine iosys:
     wfc_extrapolation='second_order' not available, using 'atomic'

my input file is :
&control
    title='go'
    calculation='relax',
    restart_mode='from_scratch',
    prefix='go'
    pseudo_dir = '/home/sdwang/espresso-4.1.2/pseudo',
    outdir='/home/sdwang/GO/go/tmp'
    tprnfor=.true.
    tstress=.true.
/
&system
    ibrav = 8, celldm(1)=4.650,celldm(2)=1.7317, celldm(3)=7.3170 ,nat=6,
ntyp=2,
    ecutwfc = 40.0,occupations='smearing',degauss=0.01,smearing='gaussian'
/
&electrons
    mixing_beta = 0.7
    conv_thr =  1.0d-8
/
&ions
 ion_dynamics='bfgs',
 bfgs_ndim=1,
 pot_extrapolation="second_order",
 wfc_extrapolation="second_order",
/
ATOMIC_SPECIES
 C   12.0  C.pz-vbc.UPF
 O   16.0  O.pz-mt.UPF
ATOMIC_POSITIONS (crystal)
C     0.24680   0.16962   0.07944
C     0.74680   0.33632   0.07944
C     0.24680   0.83642   0.07944
C     0.74680   0.66972   0.07944
O     0.77674   0.49750   0.15405
O     0.23131   0.98180   0.00297
K_POINTS (automatic)
7 7 1 0 00
What is the problem?
Thanks!

S D Wang
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