EPW Forum

Dear H. Lee, Thank you for looking into this! Line 1366 of bloch2wan.f90 simply says "len1(:) = zero" which doesn't appear helpful (at least to me). It seems like that subroutine in bloch2wan.f90 was called by line 514 of ephwann_shuffle.f90 which says: IF (etf_mem > 0) THEN CALL ephbloch2wanp_mem(n...

Hello, I'm getting the following error after the Bloch2wane lines in an epw calculation: Bloch2wane: 29 / 32 Bloch2wane: 30 / 32 Bloch2wane: 31 / 32 Bloch2wane: 32 / 32 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PR...

Dear Roxana,

Thank you for your answer! I didn't think that was the error because the code didn't seem to save one of the files from T = 100 K, but you're probably right. I will rerun with temperatures smaller than the Allen–Dynes Tc, and hopefully that should solve it.

Best,
Mehmet

Hello, I am running an anisotropic Eliashberg calculation which seems to crash in the middle of the calculation without an error message. The last few lines go as follows: Pade approximant of anisotropic Eliashberg equations from imaginary-axis to real-axis Cutoff frequency wscut = 1.0000 pade Re[zn...

Dear H. Lee,

Thank you very much, that seems to have fixed it!

Best,
Mehmet

Hi Hari,

Yes, that directory includes all the scf.dyn_q* and scf.dvscf_q* files, and has a "scf.phsave" directory which includes all the patterns.*.xml files.

Best,
Mehmet

Hello, I am running EPW 5.3.0 and I get the following error: Calculating kgmap Progress kgmap: ######################################## kmaps : 0.02s CPU 0.20s WALL ( 1 calls) Estimated size of gmap: ngxx = 260 Symmetries of Bravais lattice: 16 Symmetries of crystal: 16 =============================...

Dear Hari,

Thank you for the explanation! That totally makes sense. Is there a way to run the code up to the point where it finds the estimate of the Allen–Dynes Tc (in this case ~57 K) so that I can set the temperature grid accordingly for a second epw calculation?

Best,
Mehmet

Dear H. Lee,

When I increased the number of processors from 32 to 64, the epb files ended up being written correctly. So somehow the file sizes were too big for EPW 5.3 even though EPW 5.1 had no problem writing them to the disk. Thanks for all your help!

Best,
Mehmet

Dear H. Lee,

Thank you! Adding "crystal" next to the number of k-points fixed the error.

For the overflow error, I'm retrying the calculation with 64 processors instead of 32 to see if that makes a difference. I will post an update when I get the results.

Best,
Mehmet