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