[Wien] (no subject)

[GOUTAM KUMAR GUPTA]

Dear all

I am trying to run quaternary chalcogenide  structure with no spin
(non-magnetic). After running some cycle of scf, i am getting warning in
lapw0 and finally system gets converged

>   stop

ec cc and fc_conv 1 1 1
:CHARGE convergence:  0 0.0000 .000423
:ENERGY convergence:  1 0.0001 .0000160350000000
>   mixer 	(10:27:00) 0.143u 0.015s 0:00.22 68.1%	0+0k 0+0io 0pf+0w
>   lcore	(10:27:00) 0.050u 0.008s 0:00.08 62.5%	0+0k 0+0io 0pf+0w
>   lapw2    -c  	(10:26:34) 25.547u 0.673s 0:26.27 99.7%	0+0k 0+0io 0pf+0w
>   lapw1     -c 	(10:23:02) 208.297u 2.216s 3:31.60 99.4%	0+0k 0+0io 0pf+0w
5.915u 0.041s 0:05.99 99.3%	0+0k 0+0io 0pf+0w
>   lapw0 	(10:22:56)  :WARNING: VX .gt. +1.0   1.52293938684591       6.681725171219654E-003

    cycle 13 	(Fri Feb 10 10:22:56 IST 2017) 	(28/87 to go)

ec cc and fc_conv 0 1 1
:CHARGE convergence:  0 0.0000 .000644
:ENERGY convergence:  0 0.0001 .0001319700000000
>   mixer 	(10:22:55) 0.150u 0.013s 0:00.23 69.5%	0+0k 0+0io 0pf+0w
>   lcore	(10:22:55) 0.051u 0.004s 0:00.07 71.4%	0+0k 0+0io 0pf+0w
>   lapw2    -c  	(10:22:28) 25.641u 0.617s 0:26.31 99.7%	0+0k 0+0io 0pf+0w
>   lapw1     -c 	(10:18:57) 207.953u 2.157s 3:31.18 99.4%	0+0k 0+0io 0pf+0w
5.898u 0.039s 0:05.97 99.1%	0+0k 0+0io 0pf+0w
>   lapw0 	(10:18:51)  :WARNING: VX .gt. +1.0   1.53520350638610       6.650719119070008E-003

    cycle 12 	(Fri Feb 10 10:18:51 IST 2017) 	(29/88 to go)

Now i start calculating the DOS but i am getting input conversion
error shown below.

forrtl: severe (64): input conversion error, unit 1001, file
/home/IITJHOME/ambeshst/goutam/2017/Feb/10feb/stcmts/./stcmts.help031
Image              PC                Routine            Line
Source
lapw2c             000000000051C01A  Unknown               Unknown  Unknown
lapw2c             000000000051AB95  Unknown               Unknown  Unknown
lapw2c             00000000004C96B6  Unknown               Unknown  Unknown
lapw2c             000000000047BE86  Unknown               Unknown  Unknown
lapw2c             000000000047B5F9  Unknown               Unknown  Unknown
lapw2c             00000000004A5BD9  Unknown               Unknown  Unknown
lapw2c             000000000045E1CB  outp_                     184  outp.f
lapw2c             0000000000451007  l2main_                  2171
l2main_tmp_.F
lapw2c             00000000004598DF  MAIN__                    716  lapw2_tmp_.F
lapw2c             00000000004040AC  Unknown               Unknown  Unknown
libc.so.6          000000344221D9C4  Unknown               Unknown  Unknown
lapw2c             0000000000403FB9  Unknown               Unknown  Unknown
20.137u 0.508s 0:20.81 99.1%	0+0k 0+0io 0pf+0w
error: command   /home/IITJHOME/ambeshst/wien2k16/lapw2c lapw2.def   failed


After that I rerun  lapw1 but the problem persists.

please suggest me why this is occurring...


Thanks
-- 
*Goutam Kumar Gupta*
*Mob:8561995547*
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