[Wien] Warking in SCF cycles "WARNING: EF not accurate, new emin, emax, NE-min, NE-max"

[Peter Blaha]

This is a severe problem and cannot be neglected (unless it appears just once) !

A message like:
 > emin,emax,NE-min,NE-max -0.266164782854986
 >  -0.266164776739598        24.0000000000480        28.0000000000560

means that the number of electrons (NE) could not be fixed properly.
Most likely it is caused because you are doing a "molecule" (Fe-Rh dimer) with
the TETRA method (case.in2) and just ONE k-point.

I'd recommend to switch to "TEMP   0.005" instead.

J.H. Mokkath, FB18 schrieb:
> 
> Hello Wien2k users,
> 
> My name is Mokkath, I am running wien2k_8.2 version on a Intel core (TM)2 Quad Q
> 6600 machine, with operating system OPENSUSE 10.3, Kernel 2.6.22.5-31, fortran
> compiler ifort 10.1.015 and mlk 10.0.3.020. I was doing a spin polarized
> calculation of Fe-Rh dimer. Here I am just showing first two cycles I got. 
> 
> 
> Calculating LP20RKmax7kpoints1mixing0.2FSM4 in
> /home/test2/LP20RKmax7kpoints1mixing0.2FSM4
> on theo-pcr with PID 25790
> 
>     start 	(Tue May 27 11:15:28 CEST 2008) with lapw0 (40/99 to go)
> 
>     cycle 1 	(Tue May 27 11:15:28 CEST 2008) 	(40/99 to go)
> 
>>   lapw0 	(11:15:28) 32.938u 4.660s 0:37.63 99.8%	0+0k 0+0io 0pf+0w
>>   lapw1  -up   	(11:16:05) 145.669u 0.456s 2:26.31 99.8%	0+0k 0+0io 0pf+0w
> copy LP20RKmax7kpoints1mixing0.2FSM4.vectorup to
> LP20RKmax7kpoints1mixing0.2FSM4.vectordn
>>   lapw2 -up  	(11:18:32)  WARNING: EF not accurate, new
> emin,emax,NE-min,NE-max -0.346661665230704     
>  -0.346661658930621        32.0000000000640        34.0000000000680     
> 1.916u 0.072s 0:01.98 100.0%	0+0k 0+0io 0pf+0w
> moving LP20RKmax7kpoints1mixing0.2FSM4.vectorup to
> LP20RKmax7kpoints1mixing0.2FSM4.vectorup.old
>>   lapw1  -dn   	(11:18:34) 140.992u 0.424s 2:21.55 99.9%	0+0k 0+0io 0pf+0w
> copy LP20RKmax7kpoints1mixing0.2FSM4.vectordn to
> LP20RKmax7kpoints1mixing0.2FSM4.vectorup
>>   lapw2 -dn  	(11:20:56)  WARNING: EF not accurate, new
> emin,emax,NE-min,NE-max -0.266164782854986     
>  -0.266164776739598        24.0000000000480        28.0000000000560     
> 1.928u 0.120s 0:02.06 99.0%	0+0k 0+0io 0pf+0w
> moving LP20RKmax7kpoints1mixing0.2FSM4.vectordn to
> LP20RKmax7kpoints1mixing0.2FSM4.vectordn.old
>>   lcore -up	(11:20:58) 0.032u 0.016s 0:00.06 66.6%	0+0k 0+0io 1pf+0w
>>   lcore -dn	(11:20:58) 0.028u 0.040s 0:00.06 100.0%	0+0k 0+0io 0pf+0w
>>   mixer	(11:20:58) 0.176u 0.072s 0:00.24 100.0%	0+0k 0+0io 0pf+0w
> :ENERGY convergence:  0 0.001 0
> :CHARGE convergence:  0 0.001 0
> 
>  
> 
> 
> In almost all cycles I can see a warning like, 
> 
> "WARNING: EF not accurate, new emin,emax,NE-min,NE-max"
> 
> As far as I know this is only a warning and not an error..
> 
> Is this warning is a serious one????, Or is the problem with combination of
> Ifort and mkl as I wrote  at the beginning of this e-mail?? 
> 
> Thanks in advance
> Reply is highly appreciated,
> Have a nice time,
> Junais habeeb Mokkath..
> 
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-- 

                                       P.Blaha
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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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