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Dear all :<BR>
<SPAN class=grigio></SPAN> <BR>
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 :<BR>
from read_ncpp : error # 1<BR> order of wavefunctions<BR>
I find the complains in /PW/read_ncpp.f90<BR>
<BR>
Can anyone tell me how to resolve this trouble ?<BR>
<BR>
<BR>
Thanks very much .<BR>
Wenmei Ming<BR>
!!!!!!!!!!!!!!!<BR>
<BR>
my input file is :<BR>
&CONTROL<BR> title = ZrNi2Ga ,<BR> calculation = 'scf' ,<BR> restart_mode = 'from_scratch' ,<BR> pseudo_dir = '/home/phymwm/PWSCF/espresso-3.2.3/pseudo/' ,<BR> /<BR> &SYSTEM<BR> ibrav = 2,<BR> celldm(1) = 11.90528,<BR> nat = 4,<BR> ntyp = 3,<BR> ecutwfc = 40 ,<BR> occupations = 'smearing' ,<BR> degauss = 0.02 ,<BR> smearing = 'methfessel-paxton' ,<BR> /<BR> &ELECTRONS<BR> conv_thr = 1.0D-9 ,<BR> /<BR>ATOMIC_SPECIES<BR> Zr 91.22000 zr.ncpp<BR> Ni 58.69000 ni.ncpp<BR> Ga 69.72000 ga.ncpp<BR>ATOMIC_POSITIONS alat<BR> Zr 0.000000000 0.000000000 0.000000000<BR> Ni -0.250000000 -0.250000000 -0.250000000<BR> Ni 0.250000000 0.250000000 0.250000000<BR> Ga 0.500000000 0.000000000 0.000000000<BR>K_POINTS automatic<BR> 8 8 8 1 1 1<BR>
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