[Wien] Interpretation of an mBJ output

[Peter Blaha]

As long as it happens only a few times (and not at the end of the scf 
run) there is nothing to worry.

Also, if rho is sufficiently small (because you have a large 
interstitial), it should not matter.

Am 14.07.2011 15:02, schrieb Osama Yassin:
> Dear Wien2k-users,,
>
> When performing mBJ calculations, Wien2k 11.1, we noted that it gives two different prints at two different iteration as shown belwo.
> This is not seen when we were using V. 10. Can you please give comments on this behavior.
>
>
> Best regards...  O A Yassin
> ===============================================================================================
> :CHARGE convergence:  0 0.0000 .5337207
> :ENERGY convergence:  0 0.0001 .4766903300000000
>
>>    mixer_vresp	(15:45:34) 1.308u 1.352s 0:02.69 98.5%	0+0k 0+47544io 0pf+0w
>>    mixer 	(15:45:31) 2.056u 1.452s 0:03.56 98.3%	0+0k 0+67480io 0pf+0w
>>    lcore -dn	(15:45:30) 0.152u 0.060s 0:00.16 131.2%	0+0k 0+864io 0pf+0w
>
>>    lcore -up	(15:45:30) 0.184u 0.052s 0:00.24 95.8%	0+0k 0+864io 0pf+0w
>>    lapw2 -c -dn   -vresp 	(15:45:09) 18.497u 2.020s 0:20.57 99.7%	0+0k 0+34624io 0pf+0w
>>    lapw2 -c -up   -vresp 	(15:44:48) 18.925u 2.064s 0:21.20 98.9%	0+0k 0+34632io 0pf+0w
>
>>    lapw1  -c -dn    	(15:43:07) 94.445u 5.628s 1:40.52 99.5%	0+0k 0+103440io 0pf+0w
>>    lapw1  -c -up    	(15:41:26) 94.181u 5.860s 1:40.44 99.6%	0+0k 0+105944io 0pf+0w
>>    lapw0 	(15:40:49) 33.326u 2.972s 0:37.06 97.9%	0+0k 0+108912io 0pf+0w
>
>>    lapw0 -grr 	(15:40:27) 18.953u 3.040s 0:22.05 99.7%	0+0k 0+108936io 0pf+0w
>
>      cycle 4 	(Thu Jul 14 15:40:27 AST 2011) 	(97/96 to go)
>
> :CHARGE convergence:  0 0.0000 .4957748
> :ENERGY convergence:  0 0.0001 .5908737900000000
>
>>    mixer_vresp	(15:40:24) 1.184u 1.316s 0:02.45 101.6%	0+0k 0+47544io 0pf+0w
>>    mixer 	(15:40:20) 1.844u 1.460s 0:03.47 95.1%	0+0k 0+67480io 0pf+0w
>>    lcore -dn	(15:40:20) 0.204u 0.036s 0:00.23 100.0%	0+0k 0+864io 0pf+0w
>
>>    lcore -up	(15:40:19) 0.156u 0.052s 0:00.20 100.0%	0+0k 0+864io 0pf+0w
>>    lapw2 -c -dn   -vresp 	(15:39:59) 18.621u 1.900s 0:20.57 99.7%	0+0k 0+34624io 0pf+0w
>>    lapw2 -c -up   -vresp 	(15:39:37) 19.081u 2.164s 0:21.37 99.3%	0+0k 0+34632io 0pf+0w
>
>>    lapw1  -c -dn    	(15:37:59) 91.997u 5.588s 1:37.83 99.7%	0+0k 0+103760io 0pf+0w
>>    lapw1  -c -up    	(15:36:19) 94.085u 5.672s 1:40.02 99.7%	0+0k 0+105312io 0pf+0w
> 33.722u 2.936s 0:36.89 99.3%	0+0k 0+108944io 0pf+0w
>
>   -1.027287750971506E-004
>    9.453461247424181E-005  1.045039743809566E-003 tauwrong=
>   int:rho,tauw,grho,g2rho  1.944882550473898E-003  1.148757408702842E-006
>   -1.045029493463364E-004
>    9.452237291241735E-005  1.044991538757838E-003 tauwrong=
>
>   int:rho,tauw,grho,g2rho  1.944755267677064E-003  1.148535130549612E-006
>   -1.022755959877256E-004
>    9.453706911280979E-005  1.045048330122893E-003 tauwrong=
>   int:rho,tauw,grho,g2rho  1.944913306634224E-003  1.148798947227444E-006
>
>   -1.117632940109423E-004
>    9.440547629152673E-005  1.044739085943851E-003 tauwrong=
>>    lapw0 	(15:35:42)  int:rho,tauw,grho,g2rho  1.944224367629810E-003  1.146008930632714E-006
>>    lapw0 -grr 	(15:35:18) 19.961u 3.176s 0:23.22 99.6%	0+0k 0+108928io 0pf+0w
>
> ===================================================================================================================================
>
>
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
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A-1060 Vienna
Austria
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