[Wien] How to do the calculation with B3PW91 functional

[yuzhong zhang]

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 recipe?
= = = = = = = = = = = = = = = = = = = =  = = = = = = =
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:
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>   lstart      (10:50:19)   SELECT XCPOT:
  recommended: 13: GGA (Perdew-Burke-Ernzerhof 96)
                5: LSDA
               11: GGA (Wu-Cohen 2006)
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I type "18" since B3PW91 functional is this number.
Then I go along with the "init_lapw", an error occurs:
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  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:
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>   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 lstart ->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:
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    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
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If I perform explicitly the command "x lapwdm -up   -c", the error
message is
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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
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Best Regards

Yuzhong