[Wien] LAPW2 stops
Natalia Perkins
Natalia.Perkins at lnf.infn.it
Fri Oct 31 15:50:19 CET 2003
Dear Wien Users!
I am doing spin-polarized calculation for LaMnO3 in a paramagnetic phase.
During the scf-cycle LAPW2 stops but I can not find any error statement
except in
lapw2.error file
Error in LAPW2
and in LaMnO3.dayfile
start (Wed Oct 29 17:53:28 CET 2003) with lapw0 (20/20 to go)
> lapw0 (17:53:28) 58.180u 0.280s 4:02.57 24.1% 0+0k 0+0io
186pf+0w
> lapw1 -up (17:57:31)
> lapw2 (22:44:09) 9.900u 0.040s 0:42.32 23.4% 0+0k 0+0io
161pf+0w
> stop error
> lapw1 -dn (00:52:02) 6731.310u 15.300s 5:43:20.25 32.7%
0+0k 0+0io 31
2pf+0w
> lapw2 -up (06:35:23) 942.180u 5.780s 53:35.05 29.4% 0+0k 0+0io
249pf+0w
> stop error
I look as suggested in Faq *.scf1 file and found that E-top for 3d orbital
of Mn remaines E(TOP)=-200.000,
E( 2)= 0.3000 E(BOTTOM)= 0.110 E(TOP)= -200.000
and also for La
E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000
Then I have decreased a mixing
factor from
0.4 to
0.1, and then to 0.01 but nothing improved. However I did not get any
warning during lapw1 calculations.
I would like to know which files can give me the information about the
problem I have.
Thank you in advance, Natalia Perkins
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