[Pw_forum] 'mesh' in LD1.x

Xiaochuan Ge gexiaoch at sissa.it
Wed Nov 10 13:07:08 CET 2010


Hello everyone, My name is Ge Xiaochuan, a student in SISSA. I have a
problem when I am using LD1.x to test the pseudo potential.
This is my input file:
++++++++++++++++++++++++++++
&input
        title='Li',
        zed=3,
        rel=1,
        rlderiv=2.50,
        eminld=-4.0
        emaxld=4.0
        deld=0.02
        nld=3,
        iswitch=2,
        config='[He] 2s1 2p0',
        dft='PBE',
/
&test
 nconf=1,
 file_pseudo='Li.pbe-n-van.UPF',
 configts(1)='2s1 2p0',
/
++++++++++++++++++++++++++++
But I got this in output:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from read_pseudoup : error #         1
     mesh not supported
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Actually I 'copy' the input file from the example:
+++++++++++++++++++++++++++++++++++++
 &input
   title='Rh',
   zed=45.,
   rel=1,
   rlderiv=2.50,
   eminld=-4.0,
   emaxld=4.0,
   deld=0.02,
   nld=3,
   iswitch=2,
   config='[Kr] 4d7 5s2 5p0'
   dft='PBE',
 /
 &test
   nconf=1,
   file_pseudo='RhUSPBEnlcc.RRKJ3.UPF',
   configts(1)= '4d7 5s2 5p0'
 /
++++++++++++++++++++++++++++++++++++++
Which differs from my input only in the choice of atom. This example can
be run successfully. I don't know why I got error with my input. Wish
someone can kindly help me, thank you in advance!

Ge Xiaochuan



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