[Wien] (no subject)

[Peter Blaha]

Most likely you can ignore this warning, because this occurs for an 
unoccupied state (although I do not understand that there is no change 
when you modify the E-parameters in case.in1.
> In case.scf I always find this kind of warning message in all iterations:
> 
> QTL-B value eq.   4.08  in Band of energy   0.64102   ATOM=    2   L=  2
> WARN : You should change the E-parameter in case.in1 or use -in1new switch
> 
> 
> In order to solve the problem I have changed the energy parameter in case.in1
> to 0.7 for atom 2 and L=2 but message persists also when I change this setting for all atom and L value.
> 
> Is this warning so important?This eigenvalue is above the Fermi
> level:
> Band of energy   0.64102  and FER: 0.47654
> It should not produce bad potentials and total energy.What do you think about?

The problem is already in lapw1. It has nothing to do with dimensions.
rerun x lapw1 and check if the problem comes again. Maybe this is a 
problem of the pgi compiler. (See previous postings, try Intels ifort)

> I have an other problem, when I increase k-point (i.e. from 5000 (165 reduced by symmetry) to 10000 (286 reduced by symmetry) ) run_lapw stops in first iteration with segmentation fault in lapw2.
> The dayfile gives:
>     start       (Fri Dec 15 17:57:45 CET 2006) with lapw0 (40/20 to go)
> 
>     cycle 1     (Fri Dec 15 17:57:45 CET 2006)  (40/20 to go)
> 
>>   lapw0       (17:57:45) 1.428u 0.021s 0:01.44 100.0% 0+0k 0+0io 0pf+0w
>>   lapw1       (17:57:46) 12.009u 0.968s 0:13.03 99.4% 0+0k 0+0io 0pf+0w
>>   lapw2       (17:57:59) Segmentation fault
> 6.169u 0.245s 0:06.51 98.3%     0+0k 0+0io 0pf+0w
> error: command   /usr/local/WIEN2k_6/lapw2 lapw2.def   failed
>>   stop error
> 
> And in some other computer STDOUT file gives:
>  LAPW0 END
>  LAPW1 END
> 0: DEALLOCATE: memory at 0x89a71e0 not allocated
> 
> I try to increase principal dimension paramer:
> NMATMAX from 5000 to 10000
> NUME from 1000 to 4000
> but it does not work anyway.
> 
> Can somebody help me?
> Thank you in advance,
> Francesco Mammano.
> 
> 
> 
> 
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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