[Pw_forum] error message from read_pseudo_mesh : error # 1 Reading pseudo file (R) for Ce
shruba at gmail.com
shruba at gmail.com
Mon Nov 10 16:30:09 CET 2008
Dear all,
I was trying to submit a calculation using ( *
espresso-4.0.3.tar.gz*<http://www.pwscf.org/downloads/PWversion/4.0.3/espresso-4.0.3.tar.gz>(released
2008-10-22)) using this input file and the pseudopotential, which
was provided to us very generously by Dr Fabris,
This input is running normally in a cluster having Opteron processors, and
the os is redhat linux, ( using both LAMMPI and mpich) now when i tried to
run this input in nersc supercomputer cluster, having IBM Cluster 1600 , IBM
p575 POWER 5, Software (original version in parentheses) IBM AIX Version 5.3
ML 4 (5.2 ML 5)
I am getting the error
error message from read_pseudo_mesh : error # 1 Reading pseudo file (R)
for Ce
I am pasting the pseudopotential header and my input, please let me know if
i am missing any information, if you please help me to figure out how to
solve this that will be really great help, thanks for your time
shruba
<PP_INFO>
Generated using Vanderbilt code, version 7 3 4
Author: unknown Generation date: 27 7 2005
Automatically converted from original format
1 The Pseudo was generated with a Scalar-Relativistic Calculation
2.10000000000E+00 Local Potential cutoff radius
nl pn l occ Rcut Rcut US E pseu
4F 4 3 1.00 10.00000000000 1.80000000000 -0.39547555416
5S 5 0 2.00 10.00000000000 1.60000000000 -2.98314000093
5P 5 1 6.00 10.00000000000 1.80000000000 -1.70705941252
5D 5 2 1.00 10.00000000000 1.80000000000 -0.22485386450
6S 6 0 2.00 10.00000000000 1.60000000000 -0.27522397471
</PP_INFO>
input file
&CONTROL
calculation = 'relax'
restart_mode = 'from_scratch',
tprnfor = .TRUE.,
prefix = '9',
pseudo_dir = '/home/shruba/srfeopp/',
/
&SYSTEM
ibrav = 1,
celldm(1) = 35.0
nat =51,
ntyp =2,
nbnd=500,
ecutwfc = 35,
ecutrho = 350,
nspin=2,
multiplicity=1,
occupations = 'smearing',
smearing ='marzari-vanderbilt',
degauss=0.0008,
/
&ELECTRONS
electron_maxstep =400,
/
&ions
ion_dynamics = 'bfgs',
wfc_extrapolation='second_order',
pot_extrapolation='second_order'
ion_positions = 'from_input'
/
ATOMIC_SPECIES
Ce 140.115 Ce4_ps_f1d1-pbe-rc1.0.uspp.UPF
O 16.00 O.pbe-van-bm.UPF
ATOMIC_POSITIONS {angstrom}
Ce 0.240753 0.117800 0.135937
Ce 6.464087 0.131036 0.171093
Ce 4.429110 4.744538 0.151726
Ce 7.493441 3.347170 1.290600
Ce 3.392344 1.520271 -0.956958
Ce 6.509589 2.904330 -2.150325
Ce 4.431329 -0.778173 4.655046
Ce 7.506912 0.613913 3.555310
Ce 3.373915 -1.263157 1.296437
Ce 6.512187 -2.682385 2.427526
Ce 8.599998 3.843615 4.700742
Ce 2.339658 3.806630 4.663235
Ce 5.447009 2.447125 5.789411
Ce 1.359661 0.596837 3.531188
Ce 5.445572 5.176820 3.559495
Ce 1.341018 3.364989 1.304481
Ce 4.412472 1.978056 2.393172
Ce 2.339804 6.639926 2.427280
Ce 2.336563 1.040046 6.987493
O 1.096359 2.117498 -0.704335
O 2.298358 -0.585245 -0.711826
O -0.092844 1.577359 1.916847
O 1.085653 -1.122025 1.922727
O 8.938864 2.384130 2.913119
O 4.411768 0.498645 0.643569
O 5.465176 -2.009996 0.446743
O 7.875984 1.900231 -0.548186
O 7.881522 -0.911806 1.765756
O 5.481604 0.830108 -1.872629
O 6.572420 1.474214 1.837701
O 7.727957 5.065267 2.916824
O 2.166391 5.421034 0.442241
O 3.332956 2.971830 0.649431
O 5.487161 3.913850 1.823983
O 6.685541 4.600396 -0.558270
O 4.578525 6.484106 1.769867
O 4.275459 3.527388 -1.877759
O 7.736974 1.855172 5.557358
O 2.171189 -0.649687 5.394524
O 5.468329 1.017727 4.180748
O 3.363964 0.037689 3.002229
O 6.688818 -1.446701 4.403735
O 4.567571 0.427707 6.703107
O 4.282142 -2.550855 3.091717
O 6.553586 4.537892 5.561983
O 0.949646 2.023619 5.397054
O 3.354910 5.937088 4.407328
O 3.353287 3.123057 6.701842
O 0.944909 4.887132 3.086546
O 4.380494 3.409595 4.185707
O 2.278672 2.462760 3.014481
K_POINTS {automatic}
1 1 1 0 0 0
pseudo potential file,
<PP_HEADER>
0 Version Number
Ce Element
US Ultrasoft pseudopotential
T Nonlinear Core Correction
SLA PW PBE PBE PBE Exchange-Correlation functional
12.00000000000 Z valence
-150.74977779744 Total energy
0.0000000 0.0000000 Suggested cutoff for wfc and rho
3 Max angular momentum component
947 Number of points in mesh
5 5 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
4F 3 1.00
5S 0 2.00
5P 1 6.00
5D 2 1.00
6S 0 2.00
--
shruba gangopadhyay
graduate student
department of chemistry
university of central florida
orlando, FL-32826
'friendship doubles joys and reduces sorrows by half' (Francis Bacon).
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