[Wien] who has experiences in running wien2k with B3PW91?

[yuzhong zhang]

Dear Dr. Peter Blaha and Wien2k users,

I still have problem with wien2k+B3PW91. Could you
please help me figure out what's wrong? Here I describe
all the steps I did:

 = = = = = = = = = = = = = = = = = = = = = = = = =
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:
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  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:
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  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.