[Pw_forum] Job Termination and convergence
Victor Meng'wa
victormengwa at gmail.com
Wed May 2 16:43:15 CEST 2012
Dear QE users,
i've a relax calculation job that has run for two weeks ,it has done 21
iterations but has not given me the final coordinates despite convergence
threshold having been achieved. it has 86 atoms.The input file looks like
this. it's organic polymer attached on SnO2.
&CONTROL
restart_mode='restart',
calculation='relax',
outdir='./',
pseudo_dir='/mnt/m09nfshdd03/applications/espresso-PP/',
prefix = 'SnOru_exc1',
tstress = .t.,
tprnfor = .t.,
etot_conv_thr = 1.d-5,
forc_conv_thr = 1.d-4,
verbosity = 'high'
/
&SYSTEM
ibrav=6,
celldm(1)= 53.7129,
celldm(3)=0.2242,
nat= 86, ntyp= 5,
ecutwfc =30,ecutrho = 280,
occupations='smearing', smearing='marzari-vanderbilt', degauss=0.005
/
&ELECTRONS
diagonalization = 'david'
mixing_mode = 'local-TF',
mixing_beta = 0.3,
conv_thr = 1.0e-8,
/
&IONS
ion_dynamics= 'damp',
/
ATOMIC_SPECIES
Sn 50.011 Sn.pw91-n-van.UPF
O 15.9994 O.pw91-van_ak.UPF
C 12.0107 C.pw91-van_ak.UPF
S 32.0650 S.pw91-van_ak.UPF
H 1.0008 H.pw91-van_ak.UPF
ATOMIC_POSITIONS {bohr}
Sn 8.952203138 8.952203138 0.000000000
Sn 8.952203138 8.952203138 6.021425723
Sn 17.90421730 8.952203138 0.000000000
Sn 17.90421730 8.952203138 6.021425723
Sn 13.42821022 4.476007083 3.010712862
Sn 13.42821022 4.476007083 9.032138585
Sn 8.952203138 17.90421730 0.000000000
Sn 8.952203138 17.90421730 6.021425723
Sn 17.90421730 17.90421730 0.000000000
Sn 17.90421730 17.90421730 6.021425723
Sn 4.476007083 13.42821022 3.010712862
Sn 13.42821022 13.42821022 3.010712862
Sn 22.38041336 13.42821022 3.010712862
Sn 4.47007083 13.42821022 9.032138585
Sn 13.42821022 13.42821022 9.032138585
Sn 22.38041336 13.42821022 9.032138585
Sn 13.42821022 22.38041336 3.010712862
Sn 13.42821022 22.38041336 9.032138585
O 11.70043294 11.70043294 0.000000000
O 11.70043294 11.70043294 6.021425723
O 10.67998042 7.224425854 3.010712862
O 7.224425854 10.67998042 3.010712862
O 7.224425854 10.67998042 9.032138585
O 10.67998042 7.224425854 9.032138585
O 20.65263607 11.70043294 0.000000000
O 15.15598751 6.203784367 0.000000000
O 20.65263607 11.70043294 6.021425723
O 15.15598751 6.203784367 6.021425723
O 16.17644002 10.67998042 3.010712862
O 16.17644002 10.67998042 9.032138585
O 11.70043294 20.65263607 0.000000000
O 6.203784367 15.15598751 0.000000000
O 11.70043294 20.65263607 6.021425723
O 6.203784367 15.15598751 6.021425723
O 15.15598751 15.15598751 0.000000000
O 15.15598751 15.15598751 6.021425723
O 10.67998042 16.17644002 3.010712862
O 19.63199459 16.17644002 3.010712862
O 10.67998042 16.17644002 9.032138585
O 16.17644002 19.63199459 3.010712862
O 16.17644002 19.63199459 9.032138585
O 19.63199459 16.17644002 9.032138585
Sn 8.952203138 8.952203138 12.04285145
Sn 17.90421730 8.952203138 12.04285145
Sn 8.952203138 17.90421730 12.04285145
Sn 17.90421730 17.90421730 12.04285145
O 11.70043294 11.70043294 12.04285145
O 20.65263607 11.70043294 12.04285145
O 15.15598751 6.203784367 12.04285145
O 11.70043294 20.65263607 12.04285145
O 6.203784367 15.15598751 12.04285145
O 15.15598751 15.15598751 12.04285145
C 26.78442185 30.42290198 7.97086797
C 26.14985156 27.6053192 8.328404296
C 23.32357604 27.45565283 7.651126183
C 22.86059296 24.61142491 8.056472598
C 20.04074251 24.2931949 7.411697787
C 20.26902152 21.70615881 8.021701623
C 17.46069841 21.25886046 7.403382989
C 29.17076895 31.77556848 8.942754504
C 28.9379546 34.83106787 8.105227551
C 25.14394994 32.38235978 6.578517207
C 30.71259711 36.81206855 8.880771462
C 22.56863016 32.81000497 5.292558067
S 25.97032751 35.63741432 6.607996946
H 27.79750443 29.96067478 6.12668351
H 26.46468006 27.01742517 10.37686823
H 27.37344972 26.42064942 7.009185962
H 22.99306281 28.00575233 5.594725394
H 22.19862163 28.72498238 8.979604178
H 23.2290897 24.07341967 10.10984982
H 24.13842627 23.48117927 6.740844746
H 19.62670335 24.6184169 5.322793697
H 18.86287575 25.55931191 8.696523092
H 20.70498151 21.39492079 10.10833804
H 21.73658341 20.79209792 6.736309401
H 29.27999516 31.61267402 11.08797246
H 30.93747461 30.92027809 8.054582871
H 29.93516347 34.51208197 6.222492663
H 26.14229265 32.03861846 4.700695608
H 31.57865894 37.72480666 7.132207182
H 32.27370048 35.94581775 10.08660618
H 29.66549945 38.30589765 10.02670184
H 21.32840241 31.07126727 5.573182508
H 22.86550625 33.14788814 3.185701571
H 21.60600328 34.52757773 6.16674572
K_POINTS {automatic}
2 2 3 0 0 0
plz try to examine this input file and single out some parameters that are
making this calcuation not to converge ,so that i can make corrections?
is there a particular way in QE that you can terminate a job without
necessarily killing it and provide the required output,in this case final
coordinates since i feel convergence threshold has been achieved but it
continues to run and whatever coordinates i get may be relaxed?
cheers
--
VICTOR KIRUI MENG'WA,
POST GRADUATE STUDENT,
CHEPKOILEL UNIVERSITY COLLEGE,
DEPARTMENT OF PHYSICS,
COMPUTATIONAL PHYSICS GROUP,
P.O BOX 1125,
ELDORET, KENYA
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