[Pw_forum] OPIUM pp *.ncpp files error in pw.x

[明文美]

Dear all :
 
      I am using OPIUM to generate norm conversing pseudopotential for Ga,Ni and Zr, all the input parameters files are download from the website of OPIUM, and I choose to generate the *.ncpp (for PWSCF format) format OPIUM files, however, when I want to do self-consistent calculation with these OPIUM pps by pw.x, the calculate crashed and complained :
           from read_ncpp : error #         1     order of wavefunctions
I find the complains in /PW/read_ncpp.f90
 
Can anyone tell me how to resolve this trouble ?
 
 
Thanks very much .
Wenmei Ming
!!!!!!!!!!!!!!!
 
my input file is :
&CONTROL                       title = ZrNi2Ga ,                 calculation = 'scf' ,                restart_mode = 'from_scratch' ,                  pseudo_dir = '/home/phymwm/PWSCF/espresso-3.2.3/pseudo/' , / &SYSTEM                       ibrav = 2,                   celldm(1) = 11.90528,                         nat = 4,                        ntyp = 3,                     ecutwfc = 40 ,                 occupations = 'smearing' ,                     degauss = 0.02 ,                    smearing = 'methfessel-paxton' , / &ELECTRONS                    conv_thr = 1.0D-9 , /ATOMIC_SPECIES   Zr   91.22000  zr.ncpp   Ni   58.69000  ni.ncpp   Ga   69.72000  ga.ncppATOMIC_POSITIONS alat   Zr      0.000000000    0.000000000    0.000000000   Ni     -0.250000000   -0.250000000   -0.250000000   Ni      0.250000000    0.250000000    0.250000000   Ga      0.500000000    0.000000000    0.000000000K_POINTS automatic  8 8 8   1 1 1
 
 
 
 
 
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