[Pw_forum] Problem with pp.x

Velia Minicozzi velia.minicozzi at roma2.infn.it
Mon Mar 26 16:38:48 CEST 2007


Yes, it is the same location because the file scf.in is in
/nfs_home/home0/molcp/velia/density_test
and writes in subdir tmp_scf/

in pp.in we only wrote the total path for outdir.

So, I don't think this is the problem.

velia

On Mon, March 26, 2007 4:05 pm, Stefano de Gironcoli said:
> 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
>>


*********************************
Velia Minicozzi
Department of Physics
University of Rome "Tor Vergata"
Via della Ricerca Scientifica, 1
00133 Rome - Italy
tel. +39 06 72594554
fax. +39 06 2023507
*********************************



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