[Pw_forum] NSCF stops calculating
Karim Elgammal
egkarim at gmail.com
Fri Jun 20 12:28:38 CEST 2014
in this calculation, it stops even specifying 8x8x1 k-point mesh.
On Fri, Jun 20, 2014 at 12:22 PM, Karim Elgammal <egkarim at gmail.com> wrote:
> 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.
>
>
--
Thank you and Best Regards;
*Karim Elgammal*
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