[Wien] Joint error

[Roberto Iglesias]

Hello all!

I'm trying to train myself in the calculation of optical properties. For that purpose, I use pure bcc Fe as a 
testing system. The system has 2 GB RAM, a P4 with 3.2 GHz processor, a 200 GB hard disk, the WIEN2k version 
is 06.4, the operating system is a derivation of Scientific Linux 4 (SL42 version 0.30), the fortran 90 
compiler is ifort 9.0 and the libraries are mkl 8.0.2.
This is the sequence I followed:

1) runsp_lapw -so

2) x kgen (with 8000 k points, then 635 k points in the IBZW)

3) edit case.in2c, changing TOT to FERMI and writing 101.0 instead of 0.000 in TETRA

4) runsp_lapw -so -s lapw1 -e lcore

5) Modify case.inop:
-------------------------case.inop-----------------------
635 1        number of k-points, first k-point
-10.0 7.0      Emin, Emax for matrix elements
3             number of choices (columns in *symmat)
1             Re xx
3             Re zz
7             Im xy
OFF
---------------------------------------------------------

6) x opticc -so -up

The resulting case.symmatup file has about 65 MB and the case.mat_diagup has 20 MB!

7) Modify case.injoint
-----------------------case.injoint----------------------------------
1   23                  : LOWER,UPPER,upper-valence BANDINDEX
-10.0000 0.00100 7.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV                      : output units eV / ryd
4                       : SWITCH
3                       : NUMBER OF COLUMNS
0.1 0.1 0.3             : BROADENING (FOR DRUDE MODEL - switch 6,7)
---------------------------------------------------------------------

8) x joint -up

It crashes immediately.

I recompiled joint with -traceback to try to get some more information on the errors, and this is what I got:

forrtl: severe (64): input conversion error, unit 3, file 
/home/l_iglesias/WIEN2k/roberto/bccFe/OPTICS/a2.83/OP/001/k8000/./k8000.symmatup
Image              PC        Routine            Line        Source
joint              080A8A9E  Unknown               Unknown  Unknown
joint              080A7171  Unknown               Unknown  Unknown
joint              080800ED  Unknown               Unknown  Unknown
joint              0805D56E  Unknown               Unknown  Unknown
joint              0805D29E  Unknown               Unknown  Unknown
joint              0806B2B6  Unknown               Unknown  Unknown
joint              0804CBDF  readopmat_                 21  readop.f
joint              0804E6D8  MAIN__                    297  joint.f
joint              08049C75  Unknown               Unknown  Unknown
libc.so.6          00B1EE23  Unknown               Unknown  Unknown
joint              08049BB1  Unknown               Unknown  Unknown
0.000u 0.003s 0:00.01 0.0%	0+0k 0+0io 0pf+0w
error: command   /home/l_iglesias/WIEN2k/joint upjoint.def   failed

My upjoint.def file is:

  3,'./k8000.symmatup' ,  'OLD','FORMATTED',  0
  4,'k8000.weightup' ,  'OLD','FORMATTED',  0
  5,'k8000.injoint'   ,  'OLD','FORMATTED',  0
  6,'k8000.outputjointup',  'UNKNOWN','FORMATTED',  0
  7,'k8000.jointup'  ,  'UNKNOWN','FORMATTED',  0
  8,'k8000.sigma_intraup'  ,  'UNKNOWN','FORMATTED',  0
9, './k8000.mat_diagup' ,  'UNKNOWN',    'FORMATTED',  0
11,'k8000.intraup'  ,  'UNKNOWN','FORMATTED',  0
14,'k8000.kgen'   ,  'OLD','FORMATTED',  0
20,'k8000.struct' ,  'OLD',    'FORMATTED',  0


So I see nothing wrong there.

I would really be very grateful with any suggestions. Thank you!

Roberto

PS: I would also like to thank the suggestions from Peter Blaha and Laurence Marks with regards to the orbital 
polarization calculation with the magnetization along 111, which was discussed last week. I still have not 
found a solution, though!

-- 
------------------------------------------
Roberto Iglesias
High Temperature Materials Project
Laboratory for Materials Behaviour
Nuclear Energy and Safety Department
OHLD/013
PAUL SCHERRER INSTITUT
CH-5232 Villigen PSI
phone: +41 (0)56 310 54 81
fax:   +41 (0)56 310 35 65
e-mail: roberto.iglesias at psi.ch
Internet: www.psi.ch
-----------------------------------------