[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
More information about the Wien
mailing list