[Pw_forum] Error 254
Roberto G. A. Veiga
raveiga at yahoo.com
Fri Dec 31 15:52:14 CET 2004
The last input I tried to run:
&CONTROL
title = 'SiC nanotubo' ,
calculation = 'relax' ,
restart_mode = 'restart' ,
outdir = '/home2/rveiga/pwscf/SiC_tubo_10x0/temp' ,
pseudo_dir = '/home2/rveiga/pwscf/pseudo' ,
prefix = 'SiC_tubo_' ,
tstress = .true. ,
tprnfor = .true. ,
tefield = .false. ,
/
&SYSTEM
ibrav = 0 ,
celldm(1) = 16 ,
nat = 40 ,
ntyp = 2 ,
ecutwfc = 200 ,
ecutrho = 800 ,
/
&ELECTRONS
diagonalization = 'cg' ,
diago_cg_maxiter = 100,
/
&ions
ion_dynamics = 'bfgs' ,
/
CELL_PARAMETERS cubic
1.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.337640000
ATOMIC_SPECIES
C 12.01070 C.pbe.UPF
Si 28.08550 Si.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 1 0 0 0
[]s,
Roberto
Axel Kohlmeyer <axel.kohlmeyer at theochem.ruhr-uni-bochum.de> wrote:
On Fri, 31 Dec 2004, Roberto G. A. Veiga wrote:
roberto,
it means that some eigenvalue calculation during
a diagonalization failed. pwscf checks the error
status for calls to LAPACK and the error number
is the value of the INFO variable. to find out
more details, you have to search the source code
for 'CALL errore(...) ' statements.
but of course this does not explain the 'real'
problem. for that, however, you need to post your
input file. there are many subtle (and some not so
subtle) ways to screw up an input. in some cases
it can also be important to know on what platform
you are running and what compiler/libraries you
have used.
the espresso distribution comes with a large number
of instructive examples. perhaps you should have a
look at some of them and compare them to your system.
it is also a good idea to run some of them to verify,
that your executables work correctly.
best regards,
axel.
RV> Initial potential from superposition of free atoms
RV> Starting wfc are atomic
RV> 2
RV> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
RV> from cdiaghg : error # 254
RV> info =/= 0
RV> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
RV> stopping ...
RV>
RV>
RV> What does it mean?
RV>
RV> []s,
RV>
RV> Roberto
RV>
RV>
RV> ---------------------------------
RV> Do you Yahoo!?
RV> The all-new My Yahoo! – What will yours do?
--
=======================================================================
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/
=======================================================================
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