[Pw_forum] problem of relaxation
zyli
zyli at 263.sina.com
Thu Apr 17 15:38:40 CEST 2003
Dear PWSCF users:
I got the following error when doing a relax calculation.
Please check the following error message and also the input
file, and give me some advices.
Sincerely
zyli
---------ERROR MESSAGE--------------------------------------
Total force = 0.107615 Total SCF correction = 0.003006
searching for next position (pslinmin)...
Eold = -1057.62966020
Etot = -1057.62969370
DEold = -0.00024839
DEtot = -0.00145105
linmin: 3rd order interpolation
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from linmin : error # 2
unexpected error
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
-----------INPUT FILE-----------------------------------
Cu 001 3 layers + 5 vacuum + a cap H
Cu
&control
calculation='relax'
restart_mode='from_scratch',
pseudo_dir = '/public/soft/PWSCF/pseudo/',
outdir='/tmp/weihe/'
/
&system
ibrav= 6, celldm(1) = 9.660, celldm(3) = 2.828,
nat=13, ntyp=2,
ecutwfc = 60.0
occupations='smearing', smearing='methfessel-paxton', degauss=0.05
/
&electrons
conv_thr = 1.0d-6
mixing_beta = 0.3
/
&ions
upscale=10
/
ATOMIC_SPECIES
Cu 63.55 Cu.cpi.UPF
H 1.01 H.cpi.UPF
ATOMIC_POSITIONS
H 0.5000000 0.2500000 0.936176 0 0 1
Cu 0.2500000 0.2500000 0.707107 0 0 0
Cu 0.2500000 0.7500000 0.707107 0 0 0
Cu 0.7500000 0.2500000 0.707107 0 0 0
Cu 0.7500000 0.7500000 0.707107 0 0 0
Cu 0.0000000 0.0000000 0.353553 0 0 0
Cu 0.5000000 0.0000000 0.353553 0 0 0
Cu 0.0000000 0.5000000 0.353553 0 0 0
Cu 0.5000000 0.5000000 0.353553 0 0 0
Cu 0.2500000 0.2500000 0.000000 0 0 0
Cu 0.2500000 0.7500000 0.000000 0 0 0
Cu 0.7500000 0.2500000 0.000000 0 0 0
Cu 0.7500000 0.7500000 0.000000 0 0 0
K_POINTS (automatic)
6 6 1 0 0 0
===================================================================
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