[Pw_forum] nscf error
Aritz Leonardo
swblelia at sw.ehu.es
Mon Nov 8 11:17:11 CET 2004
Hello:
I am runing an electron-phonon calculation in an ALPHA machine with UNIX 5.1
The thing is that when the second nscf calculation is done with a DENSE
automatic grid (24 24 18)
The execution stops (without aborting) and produces the following error
file:
stty: tcgetattr: Not a typewriter
forrtl: error (72): floating overflow
0: __FINI_00_remove_gp_range [0x3ff81a6de38]
1: __FINI_00_remove_gp_range [0x3ff81a76a20]
2: __FINI_00_remove_gp_range [0x3ff800d5b90]
3: WFCINIT_K forrtl: error (78): process killed (SIGTERM)
0: __FINI_00_remove_gp_range [0x3ff81a6de38]
1: __FINI_00_remove_gp_range [0x3ff81a772c0]
2: __FINI_00_remove_gp_range [0x3ff800d5b90]
3: __FINI_00_remove_gp_range [0x3ff81ac9bcc]
4: __FINI_00_remove_gp_range [0x3ff81aaf3c0]
5: __FINI_00_remove_gp_range [0x3ff81a6de38]
6: __FINI_00_remove_gp_range [0x3ff81a76a20]
7: __FINI_00_remove_gp_range [0x3ff800d5b90]
8: WFCINIT_K
The output file (mg.nscf2.out) where the process stops is:
k(10798) = ( -0.3333333 0.7698004 -0.0855754), wk = 0.0000000
k(10799) = ( -0.3333333 0.5773503 -0.2738413), wk = 0.0003858
k(10800) = ( -0.3333333 0.7698004 -0.1198056), wk = 0.0000000
G cutoff = 79.9791 ( 4187 G-vectors) FFT grid: ( 18, 18, 30)
nbndx = 24 nbnd = 6 natomwfc = 8 npwx = 549
nelec = 4.00 nkb = 2 ngl = 256
The initial potential is read from file mg.pot
Starting wfc are atomic
And the subrutine where I think that crasses is the last part of-->
wfcinit_k.f90, because I obtain
good results for gamma point. I think it has to be something with DEALLOCATE
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