[Wien] (no subject)

[Peter Blaha]

Something went wrong during the initialization of SO + spin-pol.
and after breaking of cubic symmetry, you still have a wrong LM list in the clm files.
You are probably using an older Wien2k version ??

rm case.clmsum_old case.clmup_old case.clmdn_old
rm *.broyd*
x mixer

runsp -so -orb ...


Am 04.11.2013 23:46, schrieb Karima Karim:
> Dear all
>   I have the calculated the GGA+SO+U I have
>
>   WARNING .please what is the probleme
> thanks
>
>
>
>      cycle 1 	(Mon Nov  4 23:14:34 CET 2013) 	(40/99 to go)
>
>>   lapw0 	(23:14:34)  WARNING: The EFG-MATRIX is a NULLMATRIX !
>   WARNING: The EFG-MATRIX is a NULLMATRIX !
> 9.9u 0.1s 0:10.15 99.3% 0+0k 3208+1016io 18pf+0w
>>   lapw1  -up   -orb 	(23:14:44) 82.2u 5.8s 1:28.41 99.6% 0+0k 4624+101272io 24pf+0w
>>   lapw1  -dn   -orb 	(23:16:13) 79.1u 5.8s 1:25.09 99.8% 0+0k 0+96992io 0pf+0w
>>   lapw2 -up   	(23:17:38) 30.8u 0.6s 0:31.67 99.4% 0+0k 5440+1272io 28pf+0w
>>   lapw2 -dn   	(23:18:10) 29.1u 0.6s 0:29.76 99.9% 0+0k 0+1240io 0pf+0w
>>   lapwdm -up 	(23:18:39) 0.5u 0.0s 0:00.65 90.7% 0+0k 3968+56io 18pf+0w
>>   lapwdm -dn 	(23:18:40) 0.4u 0.0s 0:00.46 100.0% 0+0k 0+40io 0pf+0w
>>   lcore -up	(23:18:41) 0.0u 0.0s 0:00.06 50.0% 0+0k 2208+256io 11pf+0w
>>   lcore -dn	(23:18:41) 0.0u 0.0s 0:00.02 100.0% 0+0k 0+256io 0pf+0w
>>   mixer 	(23:18:41)  Note: k-list has changed
> 0.1u 0.0s 0:00.25 64.0% 0+0k 4016+1440io 22pf+0w
> :ENERGY convergence:  0 0.0001 0
> :CHARGE convergence:  0 0.0000 0
>
>      cycle 2 	(Mon Nov  4 23:18:41 CET 2013) 	(39/98 to go)
>
>>   lapw0 	(23:18:41)  WARNING: The EFG-MATRIX is a NULLMATRIX !
>   WARNING: The EFG-MATRIX is a NULLMATRIX !
> 9.4u 0.1s 0:09.56 99.8% 0+0k 0+1032io 0pf+0w
>>   orb -up 	(23:18:51) 0.0u 0.0s 0:00.05 20.0% 0+0k 2320+32io 13pf+0w
>>   orb -dn 	(23:18:51) 0.0u 0.0s 0:00.01 100.0% 0+0k 0+32io 0pf+0w
>>   lapw1  -up   -orb 	(23:18:51) 85.7u 6.1s 1:32.35 99.5% 0+0k 0+101968io 0pf+0w
>>   lapw1  -dn   -orb 	(23:20:24) 81.9u 5.9s 1:28.19 99.6% 0+0k 0+97816io 0pf+0w
>>   lapw2 -up   	(23:21:52) 31.3u 0.7s 0:32.29 99.2% 0+0k 0+1296io 0pf+0w
>>   lapw2 -dn   	(23:22:24) 30.4u 0.6s 0:31.16 99.9% 0+0k 0+1272io 0pf+0w
>>   lapwdm -up 	(23:22:55) 0.4u 0.0s 0:00.49 97.9% 0+0k 0+72io 0pf+0w
>>   lapwdm -dn 	(23:22:56) 0.4u 0.0s 0:00.48 100.0% 0+0k 0+48io 0pf+0w
>>   lcore -up	(23:22:56) 0.0u 0.0s 0:00.02 100.0% 0+0k 0+256io 0pf+0w
>>   lcore -dn	(23:22:57) 0.0u 0.0s 0:00.03 100.0% 0+0k 0+256io 0pf+0w
>>   mixer 	(23:22:57) 0.0u 0.0s 0:00.14 100.0% 0+0k 0+1992io 0pf+0w
> :ENERGY convergence:  0 0.0001 0
> :CHARGE convergence:  0 0.0000 0
>
>
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------