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

[Robert Laskowski]

hi,
the reason for the error is end of inc file, check this file.

regards

Robert

On Wednesday 18 June 2008, Yurko Natanzon wrote:
> 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!
> 



-- 
Dr Robert Laskowski

Vienna University of Technology, 
Institute of Materials Chemistry, 
Getreidemarkt 9/165-TC, A-1060 Vienna

tel. +43 1 58801 15686
Fax  +43 1 58801 15698