[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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