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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