[Wien] energy in SCF NOT CONVERGED

yu li lywust at yahoo.com.cn
Fri Jan 18 02:20:49 CET 2013


Hi, Everybody,
When I did the calculation using wien2k, it is stoped. The part of dayfile is as follow.******    cycle 40 	(2013??01??17???????18:40:49 CST) 	(1/60 to go)
>   lapw0 	(18:40:49) 71.8u 0.8s 1:12.92 99.6% 0+0k 0+66936io 0pf+0w>
   lapw1  -c   	(18:42:02) 1871.0u 4.9s 31:22.43 99.6% 0+0k 0+930176io 0pf+0w>   lapw2 -c    	(19:13:25)  WARNING: EF not accurate, new emin,emax,NE-min,NE-max -0.105967616098109      -0.105967609048475        139.499982741682        139.500047022659     42.6u 3.2s 0:46.05 99.6% 0+0k 0+95960io 0pf+0w>   lcore	(19:14:11) 0.2u 0.0s 0:00.30 96.6% 0+0k 0+2528io 0pf+0w>   mixer
	(19:14:11) 1.8u 0.7s 0:02.58 99.2% 0+0k 0+102440io 0pf+0w:ENERGY convergence:  0 0.001 .0234637450000000:CHARGE convergence:  0 0.0000 .9871936ec cc and fc_conv 0 1 1
>   energy in SCF NOT CONVERGED
>   stop*******************************
Can you tell me what is wrong?
Thank you in advance!
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