[Pw_forum] Problem with pp.x
Francesco.Stellato at roma2.infn.it
Francesco.Stellato at roma2.infn.it
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
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