[Wien] How to run wien2k with functional B3PW91?

[Gerhard Fecher]

Probably you need to read the manual how to use the case.in0 input file.

Gerhard


-----Ursprüngliche Nachricht-----
Von: wien-bounces at zeus.theochem.tuwien.ac.at im Auftrag von yuzhong zhang
Gesendet: Mo 15.10.2007 12:45
An: A Mailing list for WIEN2k users
Betreff: [Wien] How to run wien2k with functional B3PW91?
 
Dear Dr. Peter Blaha,

I had asked once how to run wien2k with functional B3PW91 last week?
As I have not yet received any answers from wien2k users, I have to
ask you again. Here I enclose my problem again:

>
> Dear Wien2k users,
>
> I am using the version WIEN2k_07.2 and want to do a
> calculation with B3PW91 functional. But I always fail to let
> the program run. I will describe what I did in the following.
> Could you please tell me the steps towards WIEN2k(B3PW91) calculation?
> = = = = = = = = = = = = = = = = = = = =  = = = = = = =
> Attempt 1
> = = = = = = = = = = = = = = = = = = = =  = = = = = = =
> I use the command "init_lapw". All my answers to the
> "init_lapw" are the same as I did GGA+U calculation
> except for the answer to lstart:
> - - - - - - - - - - - - - -  - - - - - - -
>>   lstart      (10:50:19)   SELECT XCPOT:
>   recommended: 13: GGA (Perdew-Burke-Ernzerhof 96)
>                 5: LSDA
>                11: GGA (Wu-Cohen 2006)
> - - - - - - - - - - - - - -  - - - - - - -
> I type "18" since B3PW91 functional is this number.
> Then I go along with the "init_lapw", an error occurs:
> - - - - - - - - - - - - - -  - - - - - - -
>   SELECT ENERGY to separate core and valence states:
>   recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
> -6.0
> STOP LSTART ENDS
> 0.668u 0.028s 22:56.11 0.0%     0+0k 0+0io 0pf+0w
> ERROR !!! nstop,iter,tets,test 362 3 9.999999974752427E-7
> 9.99999993922529E-9 nstop,iter,tets,test 362 3 9.999999974752427E-7
> 9.99999993922529E-9 nstop,iter,tets,test 362 4 9.999999974752427E-7
> 9.99999993922529E-9 nstop,iter,tets,test 362 4 9.999999974752427E-7
> 9.99999993922529E-9
> - - - - - - - - - - - - - -  - - - - - - -
> if I neglect this error message, when "dstart" begin, the calculation
> stopped
> with an error message:
> - - - - - - - - - - - - - -  - - - - - - -
>>   dstart -c   (11:17:06) At line 263 of file dstart.f (Unit 81
> "tiocl_wien2k_FM_B3PW91.rsp")
> Traceback: not available, compile with -ftrace=frame or -ftrace=full
> Fortran runtime error: End of file
> 0.096u 0.008s 0:00.20 45.0%     0+0k 0+0io 0pf+0w
> error: command   ~/WIEN2k_07_compiled_G95_dynamic/dstart dstart.def  
failed
> - - - - - - - - - - - - - -  - - - - - - -
> = = = = = = = = = = = = = = = = = = = =  = = = = = = =
> Attempt 2
> = = = = = = = = = = = = = = = = = = = =  = = = = = = =
> First, I  gave all the same answers to "init_lapw" as I am doing GGA+U
> calculation,
> i.e., I still chose the functional number 13.
> Then, I modify case.in0 file. The functional number was changed from 13
> to 18.
> Next, I redo the kgen ->dstart. No error message appears.
> At last, I perform the calculation with "runsp_lapw -eece". However, it
> stop at
> "lapwdm -up   -c". The dayfile is as following:
> - - - - - - - - - - - - - -  - - - - - - -
>     start       (Wed Oct 10 23:50:08 CEST 2007) with lapw0 (40/20 to go)
>
>     cycle 1     (Wed Oct 10 23:50:08 CEST 2007)         (40/20 to go)
>
>>   lapw0       (23:50:09) 11.028u 0.112s 0:11.65 95.5% 0+0k 0+0io 0pf+0w
>>   lapw1  -up   -orb   (23:50:20) 181.583u 7.068s 3:09.38 99.6%      
> 0+0k 0+0io 0pf+0w
>>   lapw1  -dn   -orb   (23:53:30) 181.007u 7.128s 3:08.78 99.6%      
> 0+0k 0+0io 0pf+0w
>>   lapw2 -up   (23:56:39) 16.837u 0.632s 0:19.52 89.4% 0+0k 0+0io 0pf+0w
>>   lapw2 -dn   (23:56:59) 17.433u 0.892s 0:21.02 87.1% 0+0k 0+0io 0pf+0w
>>   lcore -up   (23:57:20) 0.128u 0.012s 0:00.50 26.0%  0+0k 0+0io 0pf+0w
>>   lcore -dn   (23:57:21) 0.132u 0.004s 0:00.78 16.6%  0+0k 0+0io 0pf+0w
>>   lapwdm -up   -c     (23:57:23) 0.024u 0.004s 0:00.30 6.6%   0+0k
> 0+0io 0pf+0w
> error: command   /home/yzhang/WIEN2k_07_compiled_G95_dynamic/lapwdmc
> uplapwdm.def   failed
> - - - - - - - - - - - - - -  - - - - - - -
> If I perform explicitly the command "x lapwdm -up   -c", the error
> message is
> - - - - - - - - - - - - - -  - - - - - - -
> At line 137 of file l2main_tmp.f (Unit 9
> "./tiocl_wien2k_AFM_B3PW91.vectorup")
> Traceback: not available, compile with -ftrace=frame or -ftrace=full
> Fortran runtime error: Reading more data than the record size (RECL)
> 0.056u 0.008s 0:00.57 8.7%      0+0k 0+0io 0pf+0w
> error: command   ~/WIEN2k_07_compiled_G95_dynamic/lapwdmc uplapwdm.def 
> failed
> - - - - - - - - - - - - - -  - - - - - - -
> The case.ineece file is given below:
> -9.0  2       emin natom
> 1 1 2         iatom nlorb lorb
> 2 1 2         iatom nlorb lorb
> HYBR          HYBR / EECE mode
> 0.2           amount of exact exchange
>
> Best Regards
>
> Yuzhong
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

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