[Pw_forum] MD-GIPAW problem
Aleksander Jaworski
aleksander.jaworski at mmk.su.se
Mon Mar 31 20:40:10 CEST 2014
Dear QE users and developers,
my name is Aleksander, I'm a PhD student at the Division of Physical
Chemistry at the Stockholm University. My research focuses on structural
studies of glasses using solid state nuclear magnetic resonance
spectroscopy. Since last autumn, when I have attended CECAM workshop in
Zürich on calculating NMR and EPR parameters using GIPAW method, I'm
getting in to the Quantum Espresso code hoping for getting support and
better assignments for my experimental NMR data.
I've got pw and gipaw running for the reference crystalline compounds, but
I have problems when it comes to the glasses.
I can not get the pw.x calculations running for the structures of the
glasses, which have been created from classical MD simulations
trajectories. When looking at the input in the xcrysden, the structures
seem to be ok (according to me).
I'm attaching input and output files.
The error which I'm getting:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine read_pseudo_gipaw (1):
Reading pseudo file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping …
….is suggesting problems with pseudopotential, but exactly same
pseudopotential (Sc.pbe-spn-kjpaw_psl.0.2.3.UPF) seems to work for the
crystalline systems which I have tested. At least I'm not getting any
errors then and calculations converge.
I think the <PP_PAW_FORMAT_VERSION> and <PP_GIPAW_FORMAT_VERSION> tags are
not the case, because I simply can not find them in the mentioned
pseudopotential file.
I went across the mailing list archive and the manuals, and I cannot
conclude what is wrong in this case.
I would really appreciate if more experienced users could take a look on
the input and share with me hints and suggestions how to solve this
problem.
best regards,
Aleksander Jaworski
PhD student
Physical Chemistry Division
Stockholm University
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&control
calculation = 'scf'
restart_mode = 'from_scratch'
prefix = 'Sc_glass'
pseudo_dir = './pseudo/'
outdir = './scratch/'
tstress = .true.
tprnfor = .true.
/
&system
ibrav = 0
a = 11.1813144884
nat = 113
ntyp = 4
ecutwfc = 50
ecutrho = 500
spline_ps = .true.
/
&electrons
diagonalization = 'david'
diago_thr_init = 1e-4
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1e-10
/
CELL_PARAMETERS
1.0000000000 0.0000000000 0.0000000000
0.0000000000 1.0000000000 0.0000000000
0.0000000000 0.0000000000 1.0000000000
ATOMIC_SPECIES
Sc 44.955 Sc.pbe-spn-kjpaw_psl.0.2.3.UPF
Al 26.982 Al.pbe-tm-gipaw-dc.UPF
Si 28.086 Si.pbe-tm-new-gipaw-dc.UPF
O 15.999 O.pbe-rrkjus-gipaw-dc.UPF
K_POINTS automatic
4 4 4 0 0 0
ATOMIC_POSITIONS angstrom
Sc 5.368065654 -0.9675387665 0.03985187300
Sc -4.759982143 -3.366830232 2.676270546
Sc -4.604280703 -2.424349367 -2.786796595
Sc -2.689350695 1.365710482 -1.303716127
Sc 4.824238525 -2.215469558 5.242379642
Sc 1.767452452 -2.730190884 -0.5686011336
Sc 1.616049506 -3.761322311 2.759350562
Sc -0.2308131431 -0.3688299948 -1.633366096
Sc -3.480191030 -4.783018474 -0.2266882172
Sc -2.635113923 -1.597443018 0.7846150540
Al -1.098568809 -0.3892831946 3.418751177
Al 2.407562408 -5.580996868 0.3651222492
Al 2.924289837 0.3576462843 -1.137194879
Al -4.948453718 3.989089378 -5.092564091
Al 2.702931754 2.006621376 -3.162128306
Al -4.053723963 -4.316441450 -5.513564585
Al -0.7561834710 -4.639100817 1.088350534
Al -4.210572024 2.031360381 1.593234769
Al -1.236319679 -3.071846275 -2.307594412
Al -1.386886035 -4.313950109 4.276039689
Al -3.222337129 2.231749570 4.317431892
Al 2.875084671 4.166476901 2.673423471
Al -5.428846613 0.7332392794 -2.823283642
Al -3.664749979 -0.6402426196 4.160264140
Al 4.493544309 -5.383875336 4.404378871
Al -5.058804585 4.382112123 2.204714873
Si 0.5096076898 -2.488044269 5.402384584
Si 1.347238574 -0.6037995682 1.437700026
Si 0.5024498461 2.700695616 -1.128698828
Si 3.769807978 -4.144552684 -2.218985083
Si 4.222728151 2.849531208 0.1621427049
Si 5.344985154 1.092754767 5.245300812
Si -2.018986578 -0.3214157835 -4.277136927
Si -5.099358919 3.707532480 -1.924415574
Si -1.286103960 3.432105309 1.113278854
Si 2.370109230 -1.700622752 -3.558646288
Si -0.1192340446 4.032184549 3.949813300
Si -2.121457570 4.572489101 -5.051333734
Si 2.724728115 0.9598387753 3.635701022
Si 2.887337939 5.009486140 -4.312341867
Si 0.4151947131 1.477235698 -5.404522138
Si 0.03525617868 5.185452486 -3.075280964
O 3.268391078 3.564380707 -3.759100061
O 3.131660407 5.255113932 5.330602017
O 1.805544601 -3.143849868 4.615912389
O -2.968619604 -3.355358640 -1.924746506
O 4.055839921 0.6066002328 4.436132241
O -1.504279708 -1.452287167 -3.281998056
O -0.7763195998 0.5936895277 -4.842284690
O -2.072021580 -0.2975213435 -0.6175104046
O 1.539909904 -2.205811729 1.444563640
O 2.822265193 2.389573147 3.074316580
O -1.041263419 4.269375957 -3.902380973
O 1.929115553 2.103163356 -1.478317183
O 4.672683092 3.642007339 -1.159113148
O -4.893258022 -3.003493044 -4.656216041
O 4.018630644 0.9940430420 -2.572426820
O 3.678839042 -5.129389788 -3.415500904
O -5.031964654 4.016986958 -3.410528283
O 4.657199946 4.673089605 3.076660016
O -2.059733276 1.064243784 3.806954645
O 1.349993394 -0.1932091573 -0.03038824358
O -2.852603547 -0.8199406880 -5.501781893
O -2.915562688 -5.346987746 -4.652335744
O -1.030662578 3.554505355 2.647226133
O 1.409508369 1.680800288 -4.237490628
O 1.045244778 -1.916530724 -4.440928250
O -2.845821635 0.7090724013 -3.338085589
O 5.495988629 3.077380819 1.100965463
O 2.004825949 -0.5554769763 -2.505401119
O -5.017340613 -0.7548774363 -1.960751484
O 3.122139884 -4.544026848 -0.8030879437
O 3.952334494 1.307139272 0.03703521659
O 5.141462868 -3.484466928 -2.009737404
O 3.602707018 -1.647822320 -4.522928608
O -4.955186979 -1.754723659 3.893328864
O -4.168968211 4.665847559 -1.149781899
O -0.6016084851 -3.542719828 5.573436010
O -2.571048371 2.553977932 0.6884858305
O -0.1065238514 2.770388977 4.977108229
O -2.035525292 -3.517651654 0.5861778414
O -4.727830661 -2.408414617 0.9804811898
O -4.335700049 -5.290373817 1.753069291
O -4.697936072 2.105430607 -1.933300050
O 4.834230116 -3.868338264 3.833332396
O -4.539569900 0.5257869012 0.9631614517
O -3.911710720 3.089529983 2.959292381
O 1.456391474 0.8931554989 4.616757803
O -3.180824531 3.484371589 -5.574307320
O -0.06414942352 -2.395708238 -1.285681201
O 2.777523067 -5.139164975 1.958949378
O -0.06477220477 -0.2545306333 1.960152089
O 0.4615998508 4.159825124 -1.842815309
O 3.526551073 -1.408039870 -0.4666185394
O 2.377547432 -0.02646928704 2.506197962
O -4.502792355 0.9395646500 4.338739710
O -2.603567887 -1.303238192 2.809044183
O -0.04511334774 2.825748735 0.3428403038
O 1.217030458 4.467198952 3.366962553
O 1.324657726 5.188712843 -3.940222608
O -0.4252845526 -4.267689653 2.837675840
O -0.5885239815 -4.655277920 -2.676848274
O -5.294546664 5.515577331 5.428802693
O -1.186997823 4.996637574 4.788822480
O 2.585699676 -2.955777012 -2.619979537
O -0.4944201652 1.615191463 -1.711497146
O -0.1596017024 -1.500566859 4.340315354
O 5.360108669 2.620859834 5.462256608
O 3.049312888 3.833868118 0.7265264865
O -1.490305852 4.973170941 0.7822845991
O -3.113589787 -4.089486689 4.203164323
O 0.8236459059 -4.850033421 0.3046003355
O -5.456836682 0.3771986295 -4.566271304
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