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