[Pw_forum] Ph.x problem. No results. Wrong irreducible representations number.
"Kacper Drużbicki"
kacper.druzbicki at uj.edu.pl
Sat Sep 10 18:55:44 CEST 2011
Dear QE users,
I started to work with organic molecular crystals, trying to simulate phonon spectra at gamma, using ultrasoft pps.
I deal with monoclinic systems, with the point group P21/c. I tested the procedure with Glycine example, and everything works good and I got all the needed results.
However, when I turned into bigger system, with the 186 atomic unit cell, I stuck with no progress...
Being more strictly, I got the inproper phonon number 3N-7 instead of 3N and nothing more.
The program gives:
Atomic displacements: There are 551 irreducible representations
The output ends with the listing:
'Representation 551 1 modes -B To be done'
and the program does not give any more results for the next hours. I wait for the line:
'Alpha used in Ewald sum = ...' but I got nothing more than the previously mentioned line. The program seems to still work or sleep. I was given no error commands.
Is there any limitation of ph.x? I have no idea. I use QE ver 4.3.
Could anyone check if this error occurs also at one's machine?
----------------------------------------
My pw.x input only for gamma looks like:
----------------------------------------
&CONTROL
title = freq ,
calculation = 'scf' ,
outdir = '...' ,
wfcdir = '...' ,
pseudo_dir = '...' ,
prefix = 'freq'
restart_mode = 'from_scratch' ,
wf_collect = .true. ,
disk_io = 'high' ,
etot_conv_thr = 1.0d-6 ,
forc_conv_thr = 1.0d-4 ,
tstress = .true. ,
tprnfor = .true. ,
nstep = 1000 ,
/
&SYSTEM
ibrav = 0 ,
celldm(1) = 16.657934589 ,
nat = 186,
ntyp = 4,
ecutwfc = 35.0,
ecutrho = 420.0,
nosym = .false. ,
occupations = 'fixed' ,
london = .true. ,
/
&ELECTRONS
electron_maxstep = 100 ,
conv_thr = 1.D-8 ,
/
&IONS
ion_dynamics = 'bfgs' ,
upscale = 100 ,
/
ATOMIC_SPECIES
H 1.0080000162 H.pbe-van_bm.UPF
C 12.0109996796 C.pbe-van_bm.UPF
O 15.9989995956 O.pbe-van_bm.UPF
S 32.0600013733 S.pbe-van_bm.UPF
ATOMIC_POSITIONS crystal
H 0.661768681 0.098938508 0.027981564
H 0.681762733 0.422126036 0.031147779
H 0.710600002 0.241252285 0.075540824
H 0.911720569 0.232557783 0.003204964
H 0.943244272 0.047148948 0.046896512
H 0.972545308 0.440972636 0.088760388
H 0.950707533 0.612471994 0.043453200
H 1.185165475 0.402837986 0.019740732
H 1.203284961 0.228642875 0.064947666
H 1.221684226 0.614171074 0.105831184
H 1.209382169 0.794360264 0.061215766
H 1.453593378 0.605397048 0.041178042
H 1.463518767 0.417260867 0.085244173
H 1.475307338 0.982108249 0.084496779
H 1.714729329 0.769004805 0.064951907
H 1.715288127 0.587554612 0.109713614
H 1.743518237 0.911226534 0.113518402
H 1.509304424 1.247931787 0.231211728
H 1.386058504 1.174258073 0.295461176
H 1.191306726 0.502931257 0.245636813
H 1.316250165 0.575294755 0.182169779
H 0.893771048 1.295612503 0.360400800
H 0.761039631 1.259598293 0.422215413
H 1.008108016 0.590340566 0.452448120
H 1.135128158 0.624540850 0.391020982
H 0.648719144 1.227335666 0.469467460
H 0.763991964 0.536420331 0.563538388
H 0.896497028 0.561587838 0.501851000
H 0.376539444 1.064666579 0.578561984
H 0.545745742 1.212353752 0.599222472
H 0.538123549 0.976303068 0.663073142
H 0.369942960 0.822943867 0.644368047
H 0.229716969 1.218967098 0.639126983
H 0.400019790 1.387811998 0.648770996
H 0.265047891 1.390814172 0.709924789
H 0.433376628 1.216281792 0.718987372
H 0.285565507 0.824365684 0.709221575
H 0.115807400 0.995779167 0.699976088
H 0.152134669 1.184020951 0.769102402
H 0.322228589 1.014627013 0.779622204
H 0.182893915 0.619844993 0.770979600
H 0.015685456 0.776052371 0.753332990
H 0.002737958 0.974709477 0.821894297
H 0.163534225 0.797629807 0.840392847
H 0.023344300 0.408511721 0.821105841
H -0.130002493 0.581670416 0.798432853
H -0.194915353 0.436797122 0.865661373
H -0.176560036 0.759211830 0.867488521
H 1.028352538 0.070629138 0.110395323
H 0.519225839 1.200934848 0.530432834
H -0.661768681 0.598938508 -0.027981564
H -0.681762733 0.922126036 -0.031147779
H -0.710600002 0.741252285 -0.075540824
H -0.911720569 0.732557783 -0.003204964
H -0.943244272 0.547148948 -0.046896512
H -0.972545308 0.940972636 -0.088760388
H -0.950707533 1.112471994 -0.043453200
H -1.185165475 0.902837986 -0.019740732
H -1.203284961 0.728642875 -0.064947666
H -1.221684226 1.114171074 -0.105831184
H -1.209382169 1.294360264 -0.061215766
H -1.453593378 1.105397048 -0.041178042
H -1.463518767 0.917260867 -0.085244173
H -1.475307338 1.482108249 -0.084496779
H -1.714729329 1.269004805 -0.064951907
H -1.715288127 1.087554612 -0.109713614
H -1.743518237 1.411226534 -0.113518402
H -1.509304424 1.747931787 -0.231211728
H -1.386058504 1.674258073 -0.295461176
H -1.191306726 1.002931257 -0.245636813
H -1.316250165 1.075294755 -0.182169779
H -0.893771048 1.795612503 -0.360400800
H -0.761039631 1.759598293 -0.422215413
H -1.008108016 1.090340566 -0.452448120
H -1.135128158 1.124540850 -0.391020982
H -0.648719144 1.727335666 -0.469467460
H -0.763991964 1.036420331 -0.563538388
H -0.896497028 1.061587838 -0.501851000
H -0.376539444 1.564666579 -0.578561984
H -0.545745742 1.712353752 -0.599222472
H -0.538123549 1.476303068 -0.663073142
H -0.369942960 1.322943867 -0.644368047
H -0.229716969 1.718967098 -0.639126983
H -0.400019790 1.887811998 -0.648770996
H -0.265047891 1.890814172 -0.709924789
H -0.433376628 1.716281792 -0.718987372
H -0.285565507 1.324365684 -0.709221575
H -0.115807400 1.495779167 -0.699976088
H -0.152134669 1.684020951 -0.769102402
H -0.322228589 1.514627013 -0.779622204
H -0.182893915 1.119844993 -0.770979600
H -0.015685456 1.276052371 -0.753332990
H -0.002737958 1.474709477 -0.821894297
H -0.163534225 1.297629807 -0.840392847
H -0.023344300 0.908511721 -0.821105841
H 0.130002493 1.081670416 -0.798432853
H 0.194915353 0.936797122 -0.865661373
H 0.176560036 1.259211830 -0.867488521
H -1.028352538 0.570629138 -0.110395323
H -0.519225839 1.700934848 -0.530432834
C 0.728626073 0.247846465 0.042949839
C 0.897257843 0.228567865 0.035882951
C 0.991608644 0.432184810 0.056290207
C 1.162712851 0.408352227 0.052014096
C 1.250254561 0.614003344 0.073945031
C 1.422956546 0.597403014 0.072808333
C 1.510805079 0.797517587 0.096365924
C 1.682218122 0.765376759 0.096401475
C 1.493392597 0.965045277 0.164303769
C 1.419409399 0.917075161 0.202532030
C 1.437605810 1.088108355 0.234344671
C 1.370320486 1.045060059 0.270417400
C 1.285697223 0.831478396 0.274741096
C 1.262762418 0.663341646 0.242720274
C 1.331037594 0.707067434 0.206818178
C 1.100399465 0.998738832 0.333047067
C 1.025413889 0.965865742 0.371204165
C 0.918960523 1.143196747 0.381035001
C 0.843020449 1.119102854 0.416023991
C 0.869604614 0.920841679 0.442786750
C 0.978117537 0.745082717 0.432720528
C 1.053410257 0.766435675 0.397459061
C 0.788234475 0.900829236 0.480009277
C 0.679146019 1.075428018 0.489672275
C 0.602553582 1.060416950 0.524937543
C 0.634725753 0.867223703 0.552057444
C 0.740272222 0.688005555 0.542753758
C 0.815236501 0.705216057 0.507480167
C 0.477997872 1.041743804 0.600201196
C 0.433639298 0.998353147 0.642851284
C 0.341562634 1.214634984 0.656597975
C 0.320799886 1.215139294 0.702050041
C 0.229701620 1.001803114 0.716450120
C 0.210334357 1.008835185 0.762057114
C 0.117374876 0.792492225 0.774781777
C 0.065005624 0.798437840 0.817618721
C -0.040687694 0.584039698 0.823740250
C -0.114120058 0.587470196 0.863754139
C -0.728626073 0.747846465 -0.042949839
C -0.897257843 0.728567865 -0.035882951
C -0.991608644 0.932184810 -0.056290207
C -1.162712851 0.908352227 -0.052014096
C -1.250254561 1.114003344 -0.073945031
C -1.422956546 1.097403014 -0.072808333
C -1.510805079 1.297517587 -0.096365924
C -1.682218122 1.265376759 -0.096401475
C -1.493392597 1.465045277 -0.164303769
C -1.419409399 1.417075161 -0.202532030
C -1.437605810 1.588108355 -0.234344671
C -1.370320486 1.545060059 -0.270417400
C -1.285697223 1.331478396 -0.274741096
C -1.262762418 1.163341646 -0.242720274
C -1.331037594 1.207067434 -0.206818178
C -1.100399465 1.498738832 -0.333047067
C -1.025413889 1.465865742 -0.371204165
C -0.918960523 1.643196747 -0.381035001
C -0.843020449 1.619102854 -0.416023991
C -0.869604614 1.420841679 -0.442786750
C -0.978117537 1.245082717 -0.432720528
C -1.053410257 1.266435675 -0.397459061
C -0.788234475 1.400829236 -0.480009277
C -0.679146019 1.575428018 -0.489672275
C -0.602553582 1.560416950 -0.524937543
C -0.634725753 1.367223703 -0.552057444
C -0.740272222 1.188005555 -0.542753758
C -0.815236501 1.205216057 -0.507480167
C -0.477997872 1.541743804 -0.600201196
C -0.433639298 1.498353147 -0.642851284
C -0.341562634 1.714634984 -0.656597975
C -0.320799886 1.715139294 -0.702050041
C -0.229701620 1.501803114 -0.716450120
C -0.210334357 1.508835185 -0.762057114
C -0.117374876 1.292492225 -0.774781777
C -0.065005624 1.298437840 -0.817618721
C 0.040687694 1.084039698 -0.823740250
C 0.114120058 1.087470196 -0.863754139
O 1.462981550 0.780361038 0.137590003
O 1.568838954 1.147058099 0.158030833
O 1.077559129 1.176306183 0.310832186
O 0.568594584 0.838837730 0.587936942
O -1.462981550 1.280361038 -0.137590003
O -1.568838954 1.647058099 -0.158030833
O -1.077559129 1.676306183 -0.310832186
O -0.568594584 1.338837730 -0.587936942
S 1.221642499 0.747224350 0.321956022
S -1.221642499 1.247224350 -0.321956022
CELL_PARAMETERS {cubic}
0.996736750691604 0.000000000000000 -0.080720825586998
0.000000000000000 0.621667612603949 0.000000000000000
0.000000000000000 0.000000000000000 3.755870678483857
K_POINTS automatic
1 1 1 0 0 0
---------------------------
And here is my ph.x input:
---------------------------
nodnoopt
&INPUTPH
outdir = '...' ,
prefix = 'freq' ,
tr2_ph = 1.0d-14,
ldisp = .false.,
nogg = .true.,
trans = .true.,
epsil = .true.,
elph = .false.,
fpol = .false. ,
elop = .false.,
lraman = .false.,
recover = .false. ,
amass(1) = 1.0080000162 ,
amass(2) = 12.0109996796 ,
amass(3) = 15.9989995956 ,
amass(4) = 32.0600013733 ,
iverbosity = 0 ,
/
0.0 0.0 0.0
Thank you in advance!
Casper
Kacper Drużbicki,
Faculty of Chemistry,
Department of Chemical Physics,
Jagiellonian University,
Ingardena Street 3, 30-060 Kraków, Poland
phone: +48 12 6632265
More information about the users
mailing list