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<div class="PlainText">Dear PWSCF users, <br>
<br>
I am trying to generate blip wavefunctions from PWSCF calculations using pw2casino utility. I perform my calculations in Cetus, ALCF supercomputer using IBM compilers.
<br>
<br>
For a small system like diamond unitcell, everything works perfectly, but when I need to generate the blip wavefunctions for a larger system, then I receive the following error:
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<br>
" Energies determined by pw2casino tool<br>
-------------------------------------<br>
Kinetic energy 645.573764100583503 au = 1291.14752820116701 Ry<br>
Local energy -1390.02514792081547 au = -2780.05029584163094 Ry<br>
Non-Local energy -100.417739159657387 au = -200.835478319314774 Ry<br>
Ewald energy -544.882170374093334 au = -1089.76434074818667 Ry<br>
xc contribution -131.815055561615992 au = -263.630111123231984 Ry<br>
hartree energy 472.598815097257898 au = 945.197630194515796 Ry<br>
Smearing (-TS) -0.154699882928479929E-01 au = -0.309399765856959857E-01 Ry<br>
Total energy -1066.08405151198485 au = -2132.16810302396971 Ry<br>
<br>
Writing file pwscf.bwfn.data.b1 for program CASINO.<br>
<br>
Blip grid: 30x56x144<br>
<br>
DCFT : 2538-2014<br>
The routine must be initialized with the present value of (ARG NO. 8).<br>
<br>
DCFT : 2538-2099<br>
End of input argument error reporting. For more information, refer to<br>
Engineering and Scientific Subroutine Library Guide and Reference.<br>
<br>
DCFT : 2538-2604<br>
Execution terminating due to error count for error number 2099.<br>
<br>
DCFT : 2538-2605<br>
Message summary: 2014 - 1<br>
<br>
DCFT : 2538-2605<br>
Message summary: 2099 - 1<br>
<br>
DCFT : 2538-2605<br>
Message summary: 2610 - 6 "<br>
<br>
This error is printed out after pw2casino utility calculates the energies and starts writing the wavefunction. I tried multiple cases in terms of number of nodes and MPI threads, but result have been the same. The same input file works perfectly on a local
cluster with intel compilers. I have also attached the make.sys file that I used to compile espresso on this machine. Please let me know if you need any further information. Looking forward to hear any suggestions.<br>
<br>
Thanks,<br>
Kayahan <br>
<br>
PhD Student <br>
Materials Science and Engineering<br>
MIT<br>
<br>
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