[Wien] error in optic

Eric.Duverger Eric.Duverger at pu-pm.univ-fcomte.fr
Thu Jul 3 13:10:11 CEST 2003


Dear colleagues,

i want to use the optic program in order to obtain optical properties of the
Cu4O3. During the scf -up and -dn cycles everything are all right.
After this step, I increase the number of kpoints, run lapw1 -up and run
lapw2 -fermi -up.  I have changed Tot by Fermi and
replaced after tetra 0.000 by 101.0 ( as read in the UG).
But after x optic -up in the file Cu4O3.mat_diagup, i find as  written after
DE ***** ! It 's a problem or not ?
After when i want to use x joint -up with switch 4,5 i have the error

PGFIO-F-231/formatted read/unit=3/error on data conversion.
 File name = ./Cu4O3.outmatup    formatted, sequential access   record = 3
 In source file readop.f, at line number 21
0.000u 0.010s 0:00.07 14.2%	0+0k 0+0io 175pf+0w


with switch 6,7

PGFIO-F-231/formatted read/unit=9/error on data conversion.
 File name = Cu4O3.mat_diagup    formatted, sequential access   record = 3
 In source file read_diag.f, at line number 21
0.000u 0.000s 0:00.00 0.0%	0+0k 0+0io 175pf+0w

How, i can to proceed
Sincerely

============================================================
Cu4O3.injoint

     1   30                    : LOWER AND UPPER BANDINDEX
    0.0000    0.00100   1.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV                            : output units  eV / ryd  / cm-1
     4                        : SWITCH
     2                        : NUMBER OF COLUMNS
   0.1  0.1  0.3              : BROADENING (FOR DRUDE MODEL - switch 6,7 -
ONLY)

SWITCH:

   0...JOINTDOS FOR EACH BAND COMBINATION
   1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
   2...DOS FOR EACH BAND
   3...DOS AS SUM OVER ALL BANDS
   4...Im(EPSILON)
   5...Im(EPSILON) for each band combination
   6...INTRABAND contributions
   7...INTRABAND contributions including band analysis





=======================================================
Cu4O3.mat_diagup
         2  Re <x><x>    Re <z><z>

   KP:     1 NEMIN NEMAX :   1195 dE:***** 3.00 K:         1

      1   1 0.119955E-08 0.443631E-08
      2   2 0.991970E-08 0.753502E-12
      3   3 0.266897E-08 0.212930E-07
and so on
========================================
Cu4O3.in2
FERMI             (TOT,FOR,QTL,EFG,FERMI)
      -9.0     188.0 0.50 0.05                EMIN, NE, ESEPERMIN, ESEPER0
TETRA    101.000          (GAUSS,ROOT,TEMP,TETRA,ALL      eval)
  0 0  2 0  2 2 -2 2  4 0  4 2 -4 2  4 4 -4 4  6 0  6 2 -6 2  6 4 -6 4  6
6 -6 6
  0 0  2 0  2 2 -2 2  4 0  4 2 -4 2  4 4 -4 4  6 0  6 2 -6 2  6 4 -6 4  6
6 -6 6
  0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4
6 6
  0 0  2 0 -3 2  4 0  4 4 -5 2  6 0  6 4
 14.          GMAX
FILE        FILE/NOFILE  write recprlist
=============================================
Cu4O3.inop
159 1        number of k-points, first k-point
-10.0 3.0      Emin, Emax for matrix elements
2             number of choices (columns in *outmat) - 0: MME into case.mme
1             Re xx
3             Re zz
OFF


Choices:
1......Re <;x>;<;x>;
2......Re <;y>;<;y>;
3......Re <;z>;<;z>;
4......Re <;x>;<;y>;
5......Re <;x>;<;z>;
6......Re <;y>;<;z>;
7......Im <;x>;<;y>;
8......Im <;x>;<;z>;
9......Im <;y>;<;z>;
========================================================




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