[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
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