[Pw_forum] error message from read_pseudo_mesh : error # 1 Reading pseudo file (R) for Ce
Stefano Fabris
fabris at democritos.it
Tue Nov 11 12:16:09 CET 2008
Dear Shruba,
it is indeed surprising that an UPF file is correctly read on the
Opteron cluster but not on the IBM SP5 one. We have been using the
same pseudo on both Opteron and IBM SP5 and never got this error
message. My 0-level suggestion would be to check if the pseudo file
contains non printable characters such as ^M or similar.
Stefano
On 10 Nov 2008, at 16:30, shruba at gmail.com wrote:
> Dear all,
> I was trying to submit a calculation using
> ( 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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---
Stefano Fabris
Theory at Elettra Group
CNR-INFM DEMOCRITOS National Simulation Center
c/o Sincrotrone Trieste - SS14, Km 163,5 Basovizza, I-34012 TRIESTE
website: www.democritos.it/the-group
email: fabris at democritos.it tel: +39 040 375-8735 fax: -8776
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