[Pw_forum] NSCF stops calculating
Karim Elgammal
egkarim at gmail.com
Fri Jun 20 12:22:57 CEST 2014
Dears;
I am calculating the DOS for a structure of graphene-water system on top of
SiO2 hydrogen passivated substrate. I am enabling verbosity = high to see
all details, the calculation go through each k-point, but experiencing some
ScaLAPACK warnings (where I found in this forum that is can be ignored).
The problem is in the NSCF calculation, where for most systems I have it
works with small 8x8x1 k-point mesh but with 16x16x1 it can't work (even
specifying less processes per nodes)...it stops at certain k-point and that
is all. So, kindly advice me what to do?
Kindly find here, my input file as well as some snapshot of output:
################
&CONTROL
calculation = 'nscf'
restart_mode='from_scratch'
tstress = .true.
tprnfor = .true.
prefix='SiO2GW'
pseudo_dir = './'
outdir = 'out/'
wf_collect=.true.
disk_io=low
verbosity=high
/
&SYSTEM
ibrav = 0
celldm(1)=9.288657844990549
nat = 101
ntyp = 4
nspin=1
ecutwfc =130.0
ecutrho =520.0
smearing='mp'
occupations='smearing'
degauss=0.03
/
&ELECTRONS
diagonalization='cg'
conv_thr = 1.d-9
electron_maxstep=500
scf_must_converge=.true.
mixing_beta = 0.3
/
CELL_PARAMETERS
0.866025403784439 -0.500000000000000 0.000000000000000
0.000000000000000 1.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 17.598795205242485
ATOMIC_SPECIES
Si 28.086 Si_HSCV_PBE-1.0.UPF
O 15.9994 O_HSCV_PBE-1.0.UPF
C 12.011 C_HSCV_PBE-1.0.UPF
H 1.00794 H_HSCV_PBE-1.0.UPF
ATOMIC_POSITIONS (angstrom)
O 0.621920358 3.242898265 0.258611317 0 0 0
Si 1.999424997 -1.154368560 0.901084730 0 0 0
O 1.759340752 0.297624085 1.543558142 0 0 0
O 2.497472101 2.755296131 2.060780777 0 0 0
Si 2.257387856 1.303303486 2.703254189 0 0 0
O 3.634892495 0.785226219 3.345727601 0 0 0
O 1.137420394 1.374821743 3.862950236 0 0 0
Si 0.000000000 2.308737120 4.505423648 0 0 0
O 3.119392458 -1.082850304 5.147897060 0 0 0
O 0.621920358 3.242898265 5.665119695 0 0 0
Si 1.999424997 -1.154368560 6.307593107 0 0 0
O 1.759340752 0.297624085 6.950066520 0 0 0
O 2.497472101 2.755296131 7.467289155 0 0 0
Si 2.257387856 1.303303486 8.109762567 0 0 0
O 3.634892495 0.785226219 8.752235979 0 0 0
O 1.137420394 1.374821743 9.269458614 0 0 0
Si 0.000000000 2.308737120 9.911932026 0 0 0
O 3.119392458 -1.082850304 10.554405438 0 0 0
O 0.621920358 3.242898265 11.071628073 0 0 0
Si 1.999424997 -1.154368560 11.714101485 0 0 0
O 1.759340752 0.297624085 12.356574898 0 0 0
O 2.497472101 2.755296131 12.873797533 0 0 0
Si 2.257387856 1.303303486 13.516270945 0 0 0
O 3.634892495 0.785226219 14.158744357 0 0 0
O 1.137420394 1.374821743 14.675966992 0 0 0
Si 0.000000000 2.308737120 15.318440404 0 0 0
O 3.119392458 -1.082850304 15.960913816 0 0 0
O 0.621920358 3.242898265 16.478136451 0 0 0
Si 1.999424997 -1.154368560 17.120609863 0 0 0
O 1.759340752 0.297624085 17.763083275 0 0 0
O 2.497472101 2.755296131 18.280305910 0 0 0
Si 2.257387856 1.303303486 18.922779323 0 0 0
O 3.634892495 0.785226219 19.565252735 0 0 0
O 1.137420394 1.374821743 20.082475370 0 0 0
Si 0.000000000 2.308737120 20.724948782 0 0 0
O 3.119392458 -1.082850304 21.367422194 0 0 0
O 0.621920358 3.242898265 21.884644829 0 0 0
Si 1.999424997 -1.154368560 22.527118241 0 0 0
O 1.759340752 0.297624085 23.169591653 0 0 0
O 2.497472101 2.755296131 23.686814288 0 0 0
Si 2.257387856 1.303303486 24.329287700 0 0 0
O 3.634892495 0.785226219 24.971761113 0 0 0
O 1.137420394 1.374821743 25.488983748 0 0 0
Si 0.000000000 2.308737120 26.131457160 0 0 0
O 3.119392458 -1.082850304 26.773930572 0 0 0
O 0.621920358 3.242898265 27.291153207 0 0 0
Si 1.999424997 -1.154368560 27.933626619 0 0 0
O 1.759340752 0.297624085 28.576100031 0 0 0
O 2.497472101 2.755296131 29.093322666 0 0 0
Si 2.257387856 1.303303486 29.735796078 0 0 0
O 3.634892495 0.785226219 30.378269491 0 0 0
O 1.137420394 1.374821743 30.895492125 0 0 0
Si 0.000000000 2.308737120 31.537965538 0 0 0
O 3.119392458 -1.082850304 32.180438950 0 0 0
O 0.621920358 3.242898265 32.697661585 0 0 0
Si 1.999424997 -1.154368560 33.340134997 0 0 0
O 1.759340752 0.297624085 33.982608409 0 0 0
O 2.497472101 2.755296131 34.499831044 0 0 0
Si 2.257387856 1.303303486 35.142304456 0 0 0
O 3.634892495 0.785226219 35.784777868 0 0 0
O 1.137420394 1.374821743 36.302000503 0 0 0
Si 0.000000000 2.308737120 36.944473916 0 0 0
O 3.119392458 -1.082850304 37.586947328 0 0 0
O 0.621920358 3.242898265 38.104169963 0 0 0
Si 1.999424997 -1.154368560 38.746643375 0 0 0
O 1.759340752 0.297624085 39.389116787 0 0 0
O 2.497472101 2.755296131 39.906339422 0 0 0
Si 2.257387856 1.303303486 40.548812834 0 0 0
O 3.634892495 0.785226219 41.191286246 0 0 0
O 1.137420394 1.374821743 41.708508881 0 0 0
Si 0.000000000 2.308737120 42.350982293 0 0 0
O 3.119392458 -1.082850304 42.993455706 0 0 0
O 0.621920358 3.242898265 43.510678341 0 0 0
Si 1.999424997 -1.154368560 44.153151753 0 0 0
O 1.759340752 0.297624085 44.795625165 0 0 0
O 2.497472101 2.755296131 45.312847800 0 0 0
Si 2.170254697 1.316097807 46.000629253 0 0 0
O 3.546346039 0.854146838 46.772621879 0 0 0
H 3.622361614 -0.070712474 47.072440363 0 0 0
C 1.418937617 0.000000000 50.098965702 0 0 0
C 0.709468809 1.228836023 50.098965702 0 0 0
C 3.547344044 -1.228836023 50.098965702 0 0 0
C 2.837875235 0.000000000 50.098965702 0 0 0
C 1.418937617 2.457672046 50.098965702 0 0 0
C 0.709468809 3.686508069 50.098965702 0 0 0
C 3.547344044 1.228836023 50.098965702 0 0 0
C 2.837875235 2.457672046 50.098965702 0 0 0
C 1.418937617 0.000000000 83.261574286 0 0 0
C 0.709468809 1.228836023 83.261574286 0 0 0
C 3.547344044 -1.228836023 83.261574286 0 0 0
C 2.837875235 0.000000000 83.261574286 0 0 0
C 1.418937617 2.457672046 83.261574286 0 0 0
C 0.709468809 3.686508069 83.261574286 0 0 0
C 3.547344044 1.228836023 83.261574286 0 0 0
C 2.837875235 2.457672046 83.261574286 0 0 0
O 2.257387856 1.303303486 53.600136779 0 0 0
H 2.638460799 1.963514603 54.200572544 0 0 0
H 1.866348149 0.637140122 54.188334390 0 0 0
O 2.257387856 1.303303486 79.760403209 0 0 0
H 2.638460799 1.963514603 79.144535737 0 0 0
H 1.866348149 0.637140122 79.144535737 0 0 0
K_POINTS automatic
8 8 1 0 0 0
################
and a snapshot of the output:
Computing kpt #: 1
** On entry to DLASCL parameter number 4 had an illegal value
......
.......
{ 2, 2}: On entry to DSTEQR parameter number -98 had an illegal
value
and so on.
it stops writting anything after entering k-point # 2
Yours;
Karim
KTH, Sweden.
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