[Pw_forum] error in gamma
kazempoor at ph.iut.ac.ir
kazempoor at ph.iut.ac.ir
Wed Jun 9 11:45:33 CEST 2010
Dear all
I used input file for supercell with gamma and gamma-shifted k-point for using in sax. I used 32 node each contain 32 core . The number of bands is set to 1024 . The problem is espresso can safely run pw1.in with shifetd 1 1 1 0.5 kpoint , but fails with error for run of pw2.in with 0 0 0 0.5 kpoint. The only difference in pw1.in and pw2.in is in thier k-points. the error is known is mailing-list :
task # 952
from pzpotrf : error # 47
problems computing cholesky decomposition
This is very strange because when I set nbnd=512 the pw1.in and pw2.in run without any problem .
Can any one help me what can I do to remove the error ?
PW1.IN
&CONTROL
title="tio2-gga"
calculation='scf',
restart_mode = 'from_scratch',
outdir='/ptmp/kazempou/scratch/'
tprnfor=.t.,
PSEUDO_DIR='./',
verbosity='high',
prefix='tio2-72-o-u',
/
&SYSTEM
ibrav = 6,
celldm(1) = 17.58,
celldm(3) = 0.963
nat =71
ntyp = 2,occupations='smearing', smearing='gauss', degauss=0.001,
ecutwfc = 70.0 ,
ecutrho = 400
nosym=.true.,
nbnd = 1024,lda_plus_u=.true. Hubbard_U(1)=1,
/
&ELECTRONS
/
ATOMIC_SPECIES
Ti 47.86700 22-Ti.GGA.fhi.UPF
O 15.99940 08-O.GGA.fhi.UPF
ATOMIC_POSITIONS crystal
Ti -0.022948970 -0.022948970 0.000000000
Ti 0.499127385 0.000981412 0.000000000
Ti 0.000981412 0.499127385 0.000000000
Ti 0.498277051 0.498277051 0.000000000
Ti 0.003537803 0.003537803 0.330828725
Ti 0.499009731 -0.001419922 0.333393463
Ti -0.001419922 0.499009731 0.333393463
Ti 0.506189041 0.506189041 0.336127942
Ti 0.003537803 0.003537803 0.669171305
Ti 0.499009731 -0.001419922 0.666606567
Ti -0.001419922 0.499009731 0.666606567
Ti 0.506189041 0.506189041 0.663872088
Ti 0.268917923 0.268917923 0.187187053
Ti 0.749579785 0.250958403 0.166291832
Ti 0.250958403 0.749579785 0.166291832
Ti 0.742203458 0.742203458 0.171302797
Ti 0.239402619 0.239402619 0.500000000
Ti 0.750089537 0.246842167 0.500000000
Ti 0.246842167 0.750089537 0.500000000
Ti 0.761637928 0.761637928 0.500000000
Ti 0.268917923 0.268917923 0.812812927
Ti 0.749579785 0.250958403 0.833708148
Ti 0.250958403 0.749579785 0.833708148
Ti 0.742203458 0.742203458 0.828697183
O 0.652474561 0.150441528 0.000000000
O 0.150441528 0.652474561 0.000000000
O 0.648560860 0.648560860 0.000000000
O 0.153969233 0.153969233 0.324248834
O 0.652414270 0.150940518 0.332607420
O 0.150940518 0.652414270 0.332607420
O 0.653738367 0.653738367 0.337187919
O 0.153969233 0.153969233 0.675751196
O 0.652414270 0.150940518 0.667392610
O 0.150940518 0.652414270 0.667392610
O 0.653738367 0.653738367 0.662812111
O 0.339454502 0.339454502 0.000000000
O 0.844778622 0.348893728 0.000000000
O 0.348893728 0.844778622 0.000000000
O 0.840933832 0.840933832 0.000000000
O 0.352032505 0.352032505 0.345820835
O 0.846957421 0.346857919 0.332674461
O 0.346857919 0.846957421 0.332674461
O 0.849410420 0.849410420 0.328573169
O 0.352032505 0.352032505 0.654179195
O 0.846957421 0.346857919 0.667325569
O 0.346857919 0.846957421 0.667325569
O 0.849410420 0.849410420 0.671426861
O 0.397198927 0.098954078 0.164473604
O 0.908215879 0.100420838 0.160976065
O 0.400213963 0.594460776 0.167107125
O 0.900868739 0.595756588 0.166898617
O 0.399551464 0.095780996 0.500000000
O 0.904680377 0.098999545 0.500000000
O 0.404692654 0.600239187 0.500000000
O 0.903193826 0.598576177 0.500000000
O 0.397198927 0.098954078 0.835526376
O 0.908215879 0.100420838 0.839023915
O 0.400213963 0.594460776 0.832892855
O 0.900868739 0.595756588 0.833101363
O 0.098954078 0.397198927 0.164473604
O 0.594460776 0.400213963 0.167107125
O 0.100420838 0.908215879 0.160976065
O 0.595756588 0.900868739 0.166898617
O 0.095780996 0.399551464 0.500000000
O 0.600239187 0.404692654 0.500000000
O 0.098999545 0.904680377 0.500000000
O 0.598576177 0.903193826 0.500000000
O 0.098954078 0.397198927 0.835526376
O 0.594460776 0.400213963 0.832892855
O 0.100420838 0.908215879 0.839023915
O 0.595756588 0.900868739 0.833101363
K_POINTS crystal
1
1.000000000 1.000000000 1.000000000 0.500000000
and
PW2.in
&CONTROL
title="tio2-gga"
calculation='scf',
restart_mode = 'from_scratch',
outdir='/ptmp/kazempou/scratch/'
tprnfor=.t.,
PSEUDO_DIR='./',
prefix='tio2-72-o-u',
/
&SYSTEM
ibrav = 6,
celldm(1) = 17.58,
celldm(3) = 0.963
nat = 71,
ntyp = 2,
ecutwfc = 70.0 ,occupations='smearing', smearing='gauss', degauss=0.001,
ecutrho = 400,
nosym = .true. ,
nbnd = 1024,lda_plus_u=.true. Hubbard_U(1)=1,
/
&ELECTRONS
/
ATOMIC_SPECIES
Ti 47.86700 22-Ti.GGA.fhi.UPF
O 15.99940 08-O.GGA.fhi.UPF
ATOMIC_POSITIONS crystal
Ti -0.022948970 -0.022948970 0.000000000
Ti 0.499127385 0.000981412 0.000000000
Ti 0.000981412 0.499127385 0.000000000
Ti 0.498277051 0.498277051 0.000000000
Ti 0.003537803 0.003537803 0.330828725
Ti 0.499009731 -0.001419922 0.333393463
Ti -0.001419922 0.499009731 0.333393463
Ti 0.506189041 0.506189041 0.336127942
Ti 0.003537803 0.003537803 0.669171305
Ti 0.499009731 -0.001419922 0.666606567
Ti -0.001419922 0.499009731 0.666606567
Ti 0.506189041 0.506189041 0.663872088
Ti 0.268917923 0.268917923 0.187187053
Ti 0.749579785 0.250958403 0.166291832
Ti 0.250958403 0.749579785 0.166291832
Ti 0.742203458 0.742203458 0.171302797
Ti 0.239402619 0.239402619 0.500000000
Ti 0.750089537 0.246842167 0.500000000
Ti 0.246842167 0.750089537 0.500000000
Ti 0.761637928 0.761637928 0.500000000
Ti 0.268917923 0.268917923 0.812812927
Ti 0.749579785 0.250958403 0.833708148
Ti 0.250958403 0.749579785 0.833708148
Ti 0.742203458 0.742203458 0.828697183
O 0.652474561 0.150441528 0.000000000
O 0.150441528 0.652474561 0.000000000
O 0.648560860 0.648560860 0.000000000
O 0.153969233 0.153969233 0.324248834
O 0.652414270 0.150940518 0.332607420
O 0.150940518 0.652414270 0.332607420
O 0.653738367 0.653738367 0.337187919
O 0.153969233 0.153969233 0.675751196
O 0.652414270 0.150940518 0.667392610
O 0.150940518 0.652414270 0.667392610
O 0.653738367 0.653738367 0.662812111
O 0.339454502 0.339454502 0.000000000
O 0.844778622 0.348893728 0.000000000
O 0.348893728 0.844778622 0.000000000
O 0.840933832 0.840933832 0.000000000
O 0.352032505 0.352032505 0.345820835
O 0.846957421 0.346857919 0.332674461
O 0.346857919 0.846957421 0.332674461
O 0.849410420 0.849410420 0.328573169
O 0.352032505 0.352032505 0.654179195
O 0.846957421 0.346857919 0.667325569
O 0.346857919 0.846957421 0.667325569
O 0.849410420 0.849410420 0.671426861
O 0.397198927 0.098954078 0.164473604
O 0.908215879 0.100420838 0.160976065
O 0.400213963 0.594460776 0.167107125
O 0.900868739 0.595756588 0.166898617
O 0.399551464 0.095780996 0.500000000
O 0.904680377 0.098999545 0.500000000
O 0.404692654 0.600239187 0.500000000
O 0.903193826 0.598576177 0.500000000
O 0.397198927 0.098954078 0.835526376
O 0.908215879 0.100420838 0.839023915
O 0.400213963 0.594460776 0.832892855
O 0.900868739 0.595756588 0.833101363
O 0.098954078 0.397198927 0.164473604
O 0.594460776 0.400213963 0.167107125
O 0.100420838 0.908215879 0.160976065
O 0.595756588 0.900868739 0.166898617
O 0.095780996 0.399551464 0.500000000
O 0.600239187 0.404692654 0.500000000
O 0.098999545 0.904680377 0.500000000
O 0.598576177 0.903193826 0.500000000
O 0.098954078 0.397198927 0.835526376
O 0.594460776 0.400213963 0.832892855
O 0.100420838 0.908215879 0.839023915
O 0.595756588 0.900868739 0.833101363
K_POINTS crystal
1
0.000000000 0.000000000 0.000000000 0.500000000
Thanks a lot
Ali Kazempour
Physics Department, Isfahn University of Technology
More information about the users
mailing list