[Wien] How to run wien2k with functional B3PW91?
yuzhong zhang
yzhang at itp.uni-frankfurt.de
Mon Oct 15 14:37:41 CEST 2007
Thanks. Could you please give me a sample for case.in0 if B3PW91
functional is used?
Here is the case.in0 which is produced by init_lapw. I just change the
number 13 to 18.
Could you please tell me if there is anything wrong?
= = = = = = = = = = = = = = = = = = = = = = = = =
TOT 18 (5...CA-LDA, 13...PBE-GGA, 11...WC-GGA)
NR2V
= = = = = = = = = = = = = = = = = = = = = = = = =
Bests
Yuzhong
Gerhard Fecher wrote:
> 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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