[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