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
