[Pw_forum] I/O error in davcio
Axel Kohlmeyer
axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Tue Jan 4 16:34:08 CET 2005
On Tue, 4 Jan 2005, Roberto G. A. Veiga wrote:
roberto,
RV> Axel:
RV>
RV> well, I've changed my input as you've suggested and it run, but now
RV> I'm experiencing the following error:
[...]
RV> Program PWSCF v.2.0.4 starts ...
RV> Today is 4Jan2005 at 9:43:48
RV> Ultrasoft (Vanderbilt) Pseudopotentials
RV> Current dimensions of program pwscf are:
RV> ntypx =10 npk =40000 lmax = 3
RV> nchix = 6 ndim = 2000 nbrx = 8 nqfm = 8
RV> Starting configuration read from file SiC_tubo_10x0_
RV> Reading file SiC_tubo_10x0_
are you doing a restart?
IIRC, this is only for interrupted runs.
if you have changed some parameters, you should
use startingpot='file', startingwfc='file'
in the &electrons namelist instead. the latter
one only works, if you don't change the fft
grid (and probably the number of k-points).
there should be several similar questions regarding
this issue in the mailing archives.
RV> total cpu time spent up to now is 144.00 secs
RV> iteration # 1 ecut= 50.00 ryd beta=0.70
RV> Conjugate-gradient style diagonalization
RV> IOS = 36
RV> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
RV> from davcio : error # 10
RV> i/o error in davcio
RV> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
RV> stopping ...
RV> 2
RV>
hmmm. this looks like you are running out of disk space
or a direct access file is too small.
you may want to try the attached input file with
the pseudopotential files i sent you earlier. worked
nicely for me on a single processor linux pc (about
12hrs for the full optmization).
[...]
--
=======================================================================
Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045
D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.
-------------- next part --------------
&CONTROL
title = 'SiC nanotubo' ,
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
outdir = '/SCRATCH6/akohlmey/tmp/' ,
pseudo_dir = '/home/akohlmey/pp/' ,
prefix = 'SiC_tubo_' ,
/
&SYSTEM
ibrav = 8 ,
a = 16.0, b = 16.0, c = 5.40224,
nat = 40 ,
ntyp = 2 ,
ecutwfc = 20 ,
ecutrho = 160 ,
occupations='smearing', degauss=0.01,
/
&ELECTRONS
conv_thr = 1.0e-6,
mixing_beta = 0.1,
/
&ions
upscale=10
/
ATOMIC_SPECIES
C 12.01070 C_VDB_PBE.UPF
Si 28.08550 Si_VDB_PBE.UPF
ATOMIC_POSITIONS angstrom
Si -4.190747588 -3.044757516 11.162718476
C -2.795729044 -3.847992579 12.060852994
Si -1.600722647 -4.926521055 11.162717842
C 0.000001268 -4.756383534 12.060853150
Si 1.600725007 -4.926521596 11.162718770
C 2.795731476 -3.847993422 12.060853167
Si 4.190748942 -3.044756226 11.162717803
C 4.523587436 -1.469801550 12.060853190
Si 5.180051253 0.000000694 11.162718733
C 4.523589745 1.469803935 12.060853216
Si 4.190749659 3.044758363 11.162717988
C 2.795730851 3.847993473 12.060853044
Si 1.600723695 4.926520842 11.162718594
C 0.000000041 4.756382431 12.060853090
Si -1.600723820 4.926520895 11.162717958
C -2.795730519 3.847992685 12.060852971
Si -4.190748360 3.044756410 11.162718456
C -4.523587922 1.469802077 12.060852941
Si -5.180051403 -0.000000600 11.162717996
C -4.523588465 -1.469803510 12.060853026
Si -0.000002654 -5.177544927 13.865293482
C 1.469510317 -4.522685823 14.765401504
Si 3.043287487 -4.188717876 13.865293497
C 3.847150315 -2.795117525 14.765402457
Si 4.924134839 -1.599951492 13.865293530
C 4.755432380 0.000001215 14.765401635
Si 4.924136880 1.599953559 13.865293554
C 3.847153015 2.795120144 14.765402158
Si 3.043286323 4.188718335 13.865293276
C 1.469508211 4.522682339 14.765401280
Si -0.000003631 5.177544012 13.865293341
C -1.469481642 4.522600037 14.765402001
Si -3.043280413 4.188721722 13.865293159
C -3.847221793 2.795169566 14.765401062
Si -4.924137438 1.599944917 13.865293132
C -4.755344224 -0.000000802 14.765401847
Si -4.924137902 -1.599946427 13.865293269
C -3.847222292 -2.795170930 14.765401286
Si -3.043278787 -4.188721885 13.865293237
C -1.469479562 -4.522598407 14.765402183
K_POINTS automatic
1 1 2 0 0 0
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