Hi Davide,
I think the source of your errors are the following lines:
ATOMIC_POSITIONS (crystal) <-- I think those rounded brackets "()"should be the
squiggly brackets '{}' instead, Although I am sure if that makes a difference.
cosBC=?0.073568915, <--- the "?" should not be there
cosAC=?0.163584241,
cosAB=?0.046461386,
Best,
Janet
Janet Wong
Graduate Student
University of Toronto, Canada
________________________________________
From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf
of Davide Tiana [[email protected]]
Sent: Thursday, July 05, 2012 3:17 PM
To: pw-mailing_list
Subject: [Pw_forum] I can't find the error :-(
Dear all,
sorry if I bother you with a silly pw input. I can't figure out why
this input is wrong. Comparing with similar ones everything seems to
be fine.
(I don't know if it is another clue but it can be open with no problem
with PWgui).
Thanks in advanced for any helps you can give me.
where is the error in this input file?
&control
calculation='relax',
title='zigzag',
wf_collect=.true.,
outdir='./',
prefix='zigzag',
etot_conv_thr=5.0d-4,
forc_conv_thr=1.0d-3,
/
&system
ibrav=14,
A=7.0008,
B=9.7164,
C=16.693,
cosBC=?0.073568915,
cosAC=?0.163584241,
cosAB=?0.046461386,
nat=53,
ntyp=6,
tot_charge=0.0,
ecutwfc=45.0,
ecutrho=450.0,
nosym=.false.,
nosym_evc=.false.,
london=.true.,
london_s6=0.75,
london_rcut=200,
occupations='smearing',
smearing='marzari-vanderbilt'
degauss=0.04
/
&electrons
electron_maxstep=80,
conv_thr=1.0d-6,
mixing_mode='plain',
mixing_beta=0.7,
mixing_ndim=8,
mixing_fixed_ns=0,
diagonalization='david',
/
&ions
ion_dynamics='bfgs',
ion_positions='default',
phase_space='full',
pot_extrapolation='atomic',
wfc_extrapolation='none',
remove_rigid_rot=.false.,
upscale=100.d0,
bfgs_ndim=1,
trust_radius_max=0.8D0,
trust_radius_min=1.D-3,
trust_radius_ini=0.5D0,
w_1=0.01D0
w_2=0.5D0
/
ATOMIC_SPECIES
H 1.007 H.pw91-rrkjus.UPF
C 12.011 C.pw91-n-rrkjus.UPF
N 14.007 N.pw91-n-rrkjus.UPF
O 15.999 O.pw91-n-rrkjus.UPF
S 32.066 S.pw91-n-rrkjus.UPF
Zn 65.409 Zn.pw91-dn-rrkjus.UPF
ATOMIC_POSITIONS (crystal)
Zn 0.578420 0.797930 0.245020
S 0.892900 0.754800 0.321720
S 0.532400 0.630140 0.359300
C 0.775600 0.651200 0.377600
C 0.893100 0.574400 0.441400
C 0.802500 0.499300 0.494300
C 1.092900 0.573600 0.448400
H 0.658484 0.497791 0.491135
H 1.162620 0.626518 0.411599
S 0.232700 0.793820 0.174940
S 0.513200 0.591440 0.145020
C 0.286200 0.648800 0.123000
C 0.138700 0.573400 0.060200
C 0.053700 0.395600 -0.051300
C 0.191700 0.466400 0.008600
H 0.093523 0.320982 -0.088598
H 0.329520 0.440313 0.014493
O 0.543300 0.972400 0.325600
C 0.401000 0.972900 0.360600
C 0.495200 1.200600 0.427500
C 0.202400 1.072700 0.453100
N 0.365000 1.076500 0.411100
H 0.312744 0.887449 0.347623
H 0.632077 1.173674 0.441456
H 0.461004 1.259340 0.474237
H 0.481812 1.253835 0.378051
H 0.200577 1.162451 0.486274
H 0.079775 1.057289 0.412588
H 0.213205 0.995558 0.489830
O 0.687700 0.922400 0.166600
C 0.597200 1.022500 0.140400
C 0.540300 1.212500 0.055600
C 0.818000 1.065600 0.046900
N 0.647900 1.095500 0.082600
H 0.481877 1.044650 0.166216
H 0.630783 1.296591 0.061083
H 0.437698 1.228952 0.089877
H 0.478294 1.192415 -0.002688
H 0.918244 1.143828 0.062698
H 0.781594 1.053830 -0.013740
H 0.871518 0.978618 0.067224
O 1.235300 0.156000 0.202600
C 1.085900 0.157600 0.233400
C 1.063400 0.403000 0.231000
C 0.820300 0.263900 0.285800
N 0.993400 0.269100 0.249500
H 1.037676 0.064331 0.245752
H 0.950768 0.458791 0.212031
H 1.143621 0.451642 0.281051
H 1.144441 0.391320 0.187189
H 0.711560 0.301097 0.248624
H 0.785186 0.165940 0.294816
H 0.844111 0.320974 0.339219
K_POINTS {automatic}
4 3 7 0 0 0
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