[Wien] Error while running +/- 0.5e calculation

Yurko Natanzon yurko.natanzon at gmail.com
Wed Jun 18 18:24:13 CEST 2008


Dear wien2k users,
I want to learn how to calculate effective U and try to reproduce an
example for NiO described here:
http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf

Everything goes well until I try to run a calculation with +0.5
electron added. I got an error in the first cycle:
 LAPW0 END
 LAPW1 END
 LAPW1 END
 LAPW2 END
 LAPW2 END
forrtl: severe (24): end-of-file during read, unit 5, file
/home/natanzon/wien2k/jobs/NiO/NiO.inc
Image              PC        Routine            Line        Source
lcore              0809E988  Unknown               Unknown  Unknown
lcore              0809D121  Unknown               Unknown  Unknown
lcore              0807653B  Unknown               Unknown  Unknown
lcore              080535A6  Unknown               Unknown  Unknown
lcore              08061F48  Unknown               Unknown  Unknown
lcore              0804EF21  insld_                    112  insld.f
lcore              0804C209  MAIN__                    127  hfsd.f
lcore              080495E6  Unknown               Unknown  Unknown
libc.so.6          00BA1390  Unknown               Unknown  Unknown
lcore              080494F1  Unknown               Unknown  Unknown

My NiO.inc after this calculation is the same as NiO.incup. What can
be the reason for these error? I use Wien2k_08.2
All the necessary input files are shown below:
----------NiO.inc----------------
 7 1.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
1,-1,2               ( N,KAPPA,OCCUP)
2,-1,2               ( N,KAPPA,OCCUP)
2, 1,2               ( N,KAPPA,OCCUP)
2,-2,4               ( N,KAPPA,OCCUP)
3,-1,2               ( N,KAPPA,OCCUP)
3, 2,4
3,-3,5
--------NiO.incup--------------
 7 1.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
1,-1,2               ( N,KAPPA,OCCUP)
2,-1,2               ( N,KAPPA,OCCUP)
2, 1,2               ( N,KAPPA,OCCUP)
2,-2,4               ( N,KAPPA,OCCUP)
3,-1,2               ( N,KAPPA,OCCUP)
3, 2,4
3,-3,5
------NiO.incdn---------------
 7 1.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
1,-1,2               ( N,KAPPA,OCCUP)
2,-1,2               ( N,KAPPA,OCCUP)
2, 1,2               ( N,KAPPA,OCCUP)
2,-2,4               ( N,KAPPA,OCCUP)
3,-1,2               ( N,KAPPA,OCCUP)
3, 2,4
3,-3,4
------NiO.in2---------------
TOT             (TOT,FOR,QTL,EFG,FERMI)
      -9.0     167.5 0.50 0.05                EMIN, NE, ESEPERMIN, ESEPER0
GAUSS    0.006          (GAUSS,ROOT,TEMP,TETRA,ALL      eval)
  0 0  4 0  4 4  6 0  6 4
  0 0  4 0  4 4  6 0  6 4
  0 0  2 0  2 2  4 0  4 2  4 4  6 0  6 2  6 4  6 6
  0 0  4 0  4 4  6 0  6 4 -3 2
  0 0  1 0  2 0  3 0  4 0  4 4  5 0  5 4  6 0  6 4
 12.00          GMAX
NOFILE        FILE/NOFILE  write recprlist
---------NiO.in1---------------
WFFIL        (WFPRI, SUPWF)
  5.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 1    0.30      0.000 CONT 1
 1   -4.95      0.005 STOP 1
 2   20.30      0.000 CONT 1
 0    0.30      0.000 CONT 1
  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 1    0.30      0.000 CONT 1
 1   -4.95      0.005 STOP 1
 2    0.30      0.010 CONT 1
 0    0.30      0.000 CONT 1
  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 1    0.30      0.000 CONT 1
 1   -4.95      0.005 STOP 1
 2    0.30      0.010 CONT 1
 0    0.30      0.000 CONT 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.53      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   -1.53      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   207   emin/emax/nband
--------------NiO.in0----------------------
TOT    5    (5...CA-LDA, 13...PBE-GGA, 11...WC-GGA)
NR2V      IFFT      (R2V)
  64  64  64    2.00    min IFFT-parameters, enhancement factor
----------------------------------------------

Thank you in advance!

-- 
Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon
PhD Student
Henryk Niewodniczan`ski Institute of Nuclear Physics
Polish Academy of Sciences
ul. Radzikowskiego 152,
31-342 Krako`w, Poland
Email: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com


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