[Wien] How to run wien2k with functional B3PW91?

[Peter Blaha]

Attempt I is nonsense because lstart does not know about option 18.

Do a regular GGA initialization.

Do a regular GGA calculation first. save_lapw

Edit case.inorb and indmc
Do a GGA+U calculation next. save_lapw

Now edit case.in0 and ineece and runsp -eece

>> 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
>>
>>
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>> Wien at zeus.theochem.tuwien.ac.at
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>>
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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