[Pw_forum] Problem with pp.x

Mon Mar 26 15:11:29 CEST 2007

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