[Wien] lapw0 error

XU ZUO xzuo at nankai.edu.cn
Fri Apr 13 13:49:48 CEST 2007


Dear Colleagues,

I am running WIEN2k_07.2 to calculate the spin-orbital effect in ferries. I am
using hybrid XC. I follow the order GGA->Hybrid->SO. At the final stage the
command to run WIEN is "runsp_lapw -p -eece -so -i 200 -ec 0.000001 -NI". If spin
direction is 001, everything is fine. However, if it is 100, the first cycle is
OK, but the calculation stop at lapw0 of the 2nd cycle. It seems that the file
case.clmsum is not "long" enough. The error message is:

forrtl: severe (24): end-of-file during read, unit 8, file /home/xzuo/proj/wien2
k/spinel/MnFe2O4/tetra/1.028/normal/frozen/ferri/H_sp/0.8/so_100/case/case.clmsu
m

At the end of the 1st cycle, runsp_lapw calls mixer and write following to the
dayfile:

>   lapw0 -p -eece      (06:11:53) starting parallel lapw0 at Fri Apr 13 06:11:5
3 EDT 2007
--------
running lapw0 in single mode
1.326u 0.118s 0:02.47 57.8%     0+0k 0+0io 5pf+0w
>   orb -up -p  (06:11:56) 0.007u 0.005s 0:00.28 0.0%   0+0k 0+0io 1pf+0w
>   orb -dn -p  (06:11:56) 0.007u 0.004s 0:00.16 0.0%   0+0k 0+0io 0pf+0w
>   mixer       (06:11:58)  INFO: LM-LIST in CLMSUM changed in MIXER
 INFO: LM-LIST in CLMSUM changed in MIXER
 INFO: LM-LIST in CLMSUM changed in MIXER
 INFO: K-LIST in CLMSUM changed in MIXER           0
0.440u 0.095s 0:01.77 29.9%     0+0k 0+0io 1pf+0w
:ENERGY convergence:  0 0.000001 14.9256155000000000
:CHARGE convergence:  0 0.0000 3.6151828

Any idea about this problem?

Xu Zuo




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