[Pw_forum] Problem with pp.x
Stefano de Gironcoli
degironc at sissa.it
Mon Mar 26 16:05:17 CEST 2007
Are you using the same location for outdir in the two runs ?
It's not evidently so from your input.
stefano
On Mon, 26 Mar 2007, Francesco.Stellato at roma2.infn.it wrote:
> Hi all,
>
> when we tried to use pp.x after scf we met some problems.
>
> the input_pp file is:
>
> &inputPP
> prefix='test_scf',
> outdir='/nfs_home/home0/molcp/velia/density_test/tmp_scf/',
> filplot='try_density',
> plot_num=7,
> kpoint=1,
> kband=79,
> lsign=.false.
> /
>
> and the error is:
>
> p6_17713: p4_error: net_recv read: probable EOF on socket: 1
> rm_l_1_9870: (6.535927) net_send: could not write to fd=5, errno = 32
> p4_17545: p4_error: : 14
> rm_l_4_17564: (4.264369) net_send: could not write to fd=5, errno = 32
> p2_1649: p4_error: : 14
> rm_l_2_1668: (5.768784) net_send: could not write to fd=5, errno = 32
> rm_l_5_17587: (3.528745) net_send: could not write to fd=5, errno = 32
> rm_l_7_17755: (2.025592) net_send: could not write to fd=5, errno = 32
> p2_1649: (13.780259) net_send: could not write to fd=5, errno = 32
> p4_17545: (16.277382) net_send: could not write to fd=5, errno = 32
> p1_9851: (18.548953) net_send: could not write to fd=5, errno = 32
> p7_17736: (14.036573) net_send: could not write to fd=5, errno = 32
> p6_17713: (14.769242) net_send: could not write to fd=5, errno = 32
> p5_17568: (15.541136) net_send: could not write to fd=5, errno = 32
>
> the input file for scf was:
>
> &control
> calculation='scf'
> restart_mode='from_scratch',
> prefix='test_scf',
> pseudo_dir = '/nfs_home/home0/molcp/espresso-3.0/pseudo/',
> outdir='tmp_scf/'
> /
> &system
> ibrav=0, nat=49, ntyp=5,
> nspin=1, nelec=159, nbnd=81,
> ecutwfc = 25.0, ecutrho = 200.0,
> occupations='from_input',
> /
> &electrons
> conv_thr = 1.0d-8,
> mixing_beta = 0.7
> /
> ATOMIC_SPECIES
> C 12.01 C.pbe-rrkjus.UPF
> O 16.00 O.pbe-rrkjus.UPF
> N 14.01 N.pbe-rrkjus.UPF
> H 1.008 H.pbe-rrkjus.UPF
> Cu 63.54 Cu.pbe-d-rrkjus.UPF
>
> ATOMIC_POSITIONS (angstrom)
> H 13.048687135 5.346355322 10.977653086
> C 12.566026597 6.326557370 10.966654622
> H 12.411939015 6.654972557 12.004703275
> H 13.240233934 7.047671386 10.481292067
> C 11.251268793 6.204321534 10.219807284
> O 10.870503680 5.139817746 9.711378941
> N 10.508279932 7.341627200 10.153392499
> H 10.851799312 8.265237196 10.439529139
> C 9.278246390 7.384349378 9.393813447
> H 9.390166625 6.713273454 8.528580432
> C 8.069794071 6.889457087 10.241899349
> H 8.452434666 6.441223687 11.168663227
> H 7.457148193 7.759903727 10.528292424
> C 7.219242223 5.888154094 9.549722730
> N 6.680207486 6.104487363 8.289881371
> C 5.993892227 5.011604056 7.963046398
> H 5.458543361 4.858246263 7.032113723
> N 6.072888857 4.106104365 8.964225756
> H 5.649053164 3.186481812 8.963350003
> C 6.845546044 4.638194209 9.974120387
> H 7.098059531 4.073833804 10.862019564
> C 9.068891453 8.830345900 8.908954804
> O 9.749104797 9.746612790 9.437564822
> N 8.152316580 8.997905139 7.950115018
> C 7.995132917 10.328115369 7.382632331
> H 8.968541449 10.801161043 7.171030809
> H 7.496932087 11.025703602 8.078116333
> C 7.185380471 10.297996368 6.087270636
> O 6.952243927 11.329734586 5.422211538
> N 6.752704598 9.067220941 5.756130388
> C 5.932520964 8.876366609 4.588150955
> H 6.496222695 9.012344672 3.641362293
> H 5.095690122 9.601959120 4.536164452
> C 5.387009510 7.461243923 4.631981063
> O 5.720175774 6.662380948 5.537036403
> N 4.501529641 7.071815577 3.690779473
> H 4.285677746 7.691196720 2.914894886
> C 3.992181275 5.721050851 3.682877910
> H 3.093615439 5.672165591 3.049867744
> H 3.688195251 5.457860111 4.707536993
> C 5.024189371 4.691823890 3.178605788
> O 6.021166121 5.008436877 2.538427033
> N 4.700692577 3.405556878 3.489957243
> H 3.896777355 3.165643506 4.057750735
> H 5.318127309 2.659025040 3.187038428
> Cu 7.014314620 7.623849931 7.009113480
> O 8.796334955 6.287066861 5.780335454
> H 9.736719137 6.325259373 6.039985386
> H 8.774144625 6.615269176 4.860974877
>
> CELL_PARAMETERS
> 28.400705 0.000000 0.000000
> 0.000000 25.825008 0.000000
> 0.000000 0.000000 27.283877
>
> K_POINTS {Gamma}
>
> OCCUPATIONS
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 1.0
> 0.0
>
>
> maybe some inconsistencies between scf and pp input files?
> Thanks,
>
> Velia e Francesco
>
>
>
> --------------------------------------------------
>
> Dr. Francesco Stellato
> Dip. di Fisica
> Università di Roma Tor Vergata
> Via della Ricerca Scientifica, 1
> I-00133 Rome Italy
>
> Email: francesco.stellato at roma2.infn.it
>
>
>
>
>
> --------------------------------------------------
>
> Dr. Francesco Stellato
> Dip. di Fisica
> Università di Roma Tor Vergata
> Via della Ricerca Scientifica, 1
> I-00133 Rome Italy
>
> Email: francesco.stellato at roma2.infn.it
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
More information about the users
mailing list