[Wien] How to run wien2k with functional B3PW91?
yuzhong zhang
yzhang at itp.uni-frankfurt.de
Tue Oct 16 14:26:29 CEST 2007
Dear Dr. Peter Blaha,
Thank you very much for your reply.
I follow the steps you listed. However,
the program still stop unexpectedly.
I will describe what I did in the following.
Could you please point out what's wrong?
= = = = = = = = = = = = = = = = = = = = = = = = =
1. Do a regular GGA initialization. (spin polarized)
Now the case.in0:
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
TOT 13 (5...CA-LDA, 13...PBE-GGA, 38...WC-GGA)
NR2V IFFT (R2V)
27 30 60 2.00 min IFFT-parameters, enhancement factor
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
2. Do a regular GGA calculation first. save_lapw.
I use the command:
runsp_lapw -cc 0.001
save_lapw GGA
3. Edit case.inorb and case.indmc
The case.inorb:
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
1 2 0 nmod, natorb, ipr
PRATT 1.0 BROYD/PRATT, mixing
1 1 2 iatom nlorb, lorb
2 1 2 iatom nlorb, lorb
1 nsic 0..AFM, 1..SIC, 2..HFM
0.24 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0
0.24 0.00 U J
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
The case.indmc:
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
-9. Emin cutoff energy
2 number of atoms for which density matrix is
calculated
1 1 2 index of 1st atom, number of L's, L1
2 1 2 dtto for 2nd atom, repeat NATOM times
0 0 r-index, (l,s)index
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
4. Do a GGA+U calculation. save_lapw
Then I use command:
runsp_lapw -orb -cc 0.001
save_lapw GGAPLUSU
5. Edit case.in0 and case.ineece
Now the modified case.in0:
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
TOT 18 (5...CA-LDA, 13...PBE-GGA, 38...WC-GGA)
NR2V HYBR IFFT (R2V)
27 30 60 2.00 min IFFT-parameters, enhancement factor
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
The case.ineece:
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
-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
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
6. After command "runsp_lapw -eece -cc 0.001", error occurs:
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
LAPW0 END
SELECT - Error
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
I found in file "uplapw1.error", the error message:
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
'SELECT' - no energy limits found for L= 0
'SELECT' - E-bottom -200.00000 E-top -200.00000
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
7. Then I looked at case.in1c, it read:
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
WFFIL (WFPRI, SUPWF)
7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.000 CONT 1
0 -4.35 0.005 STOP 1
1 -2.58 0.010 CONT 1
1 0.30 0.000 CONT 1
2 0.30 0.010 CONT 1
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.000 CONT 1
0 -4.22 0.005 STOP 1
1 -2.46 0.010 CONT 1
1 0.30 0.000 CONT 1
2 0.30 0.010 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.46 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.46 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.22 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.22 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
K-VECTORS FROM UNIT:4 -9.0 2.0 emin/emax window
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
I change all the "STOP" to "CONT"
8. Then I run the command again "runsp_lapw -eece -cc 0.001".
Another error occurs:
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
LAPW0 END
LAPW1 END
LAPW1 END
forrtl: severe (64): input conversion error, unit 1005, file
./B3PW91.helpup035
Image PC Routine Line Source
lapw2c 0000000000767E63 Unknown Unknown Unknown
lapw2c 000000000076622A Unknown Unknown Unknown
lapw2c 000000000073B2C8 Unknown Unknown Unknown
lapw2c 00000000007101B3 Unknown Unknown Unknown
lapw2c 000000000070FE1C Unknown Unknown Unknown
lapw2c 0000000000723730 Unknown Unknown Unknown
lapw2c 000000000044A028 Unknown Unknown Unknown
lapw2c 000000000043C4F6 Unknown Unknown Unknown
lapw2c 0000000000444198 Unknown Unknown Unknown
lapw2c 0000000000400316 Unknown Unknown Unknown
lapw2c 000000000076C55C Unknown Unknown Unknown
lapw2c 0000000000400229 Unknown Unknown Unknown
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
Could you please figure out what's wrong with the steps I did?
Best Regards
Y.Z.
Peter Blaha wrote:
> 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
>>>
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>>
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