[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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