[交流] 在线答疑:Wien2k的问题

I am attempting to calculate intraband contributions to optical
properties of bcc sodium metal (using the OPTIC/JOINT/KRAM programs for
the first time - under WIEN2k_08.2 (Release 21/4/2008)) and ran into a
problem. Everything runs fine when I calculate the interband
contributions (SWITCH 4 in line 4 of case.injoint) but when I use SWITCH
6 for intraband contributions the KRAM program crashes immediately. I
have searched the archives, read the userguide and FAQs, found at least
one person with what appears to be the identical problem
(http://zeus.theochem.tuwien.ac.a ... -April/009089.html)
which was unresolved in the list. I am sure it must be something simple
I am missing but I'm a bit of a beginner and can’t see what.


The process I followed is as follows:

1) executed run_lapw

2) set 200000 kpts (4720 irreducible)

3) edited case.in2 to read:

FERMI (TOT,FOR,QTL,EFG,FERMI)
-9.0 9.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0
TETRA 101.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
0 0 4 0 4 4 6 0 6 4
12.00 GMAX
NOFILE FILE/NOFILE write recprlist

4) executed run_lapw -s lapw1 -e lcore

5) edited case.inop to read:

200000 1 number of k-points, first k-point
-9.0 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 ON/OFF writes MME to unit 4

[Emin, Emax from case.in1]

6) executed x optic

7) edited case.injoint to read:


1 41 41 : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX
0.0000 0.00100 3.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV : output units eV / ryd / cm-1
6 : SWITCH
2 : NUMBER OF COLUMNS
0.1 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch 6,7 -
ONLY)

[upper band index from bottom of case.output2]

8) executed x joint

9) edited case.inkram to read:

0.1 Gamma: broadening of interband spectrum
0.0 energy shift (scissors operator)
1 add intraband contributions? yes/no: 1/0
5.8146 plasma frequencies (from joint, opt 6)
0.20 Gammas for Drude terms

[plasma frequency from case.outputjoint]

10) executed x kram, it immediately crashes with this error:

forrtl: severe (64): input conversion error, unit 10, file
/home/alazicki/Nabcc_0GPa/Nabcc_0GPa.joint
Image PC Routine Line Source
kram 0000000000449FBF Unknown Unknown Unknown
kram 000000000044849E Unknown Unknown Unknown
kram 000000000042D0FC Unknown Unknown Unknown
kram 0000000000408C12 Unknown Unknown Unknown
kram 0000000000408873 Unknown Unknown Unknown
kram 0000000000417457 Unknown Unknown Unknown
kram 0000000000402BDD MAIN__ 82 kram.f
kram 00000000004026AA Unknown Unknown Unknown
libc.so.6 000000359151C4BB Unknown Unknown Unknown
kram 00000000004025EA Unknown Unknown Unknown
0.000u 0.001s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
error: command /home/alazicki/WIEN2k/kram kram.def failed


The output files from optic and joint appear fine except case.intra is
empty (?).


Other problems:

The case.sumrules file is always empty for me (when using switch 4 in
case.injoint and successfully running KRAM). Under what conditions
should we get something written there?

Is it just me or does it take about 5 minutes to perform a search of the
archives? It would be nice if we could get a better search engine somehow.

Thank you very much for any advice!

For crystals having cubic symmetry one only needs to calculate the
optical properties along one direction. So, I see no reason to
have two components in case.inop file. If you do so, you should have
2 plasma frequencies in the case.inkram file. This is the reason the program
crashes

Thanks very much for your help!

I have tried changing the number of columns in case.inop and
case.injoint to 1:

___case.inop___
200000 1       number of k-points, first k-point
-9.0 3.0      Emin, Emax for matrix elements
1             number of choices (columns in *outmat) - 0: MME into case.mme
1             Re xx
3             Re zz
OFF           ON/OFF   writes MME to unit 4

[I have also tried deleting line 5]

___case.injoint___
    1  41     41                : LOWER,UPPER and (optional) UPPER-VAL
BANDINDEX
   0.0000    0.00100   3.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV                            : output units  eV / ryd  / cm-1
     6                        : SWITCH
     1                        : NUMBER OF COLUMNS
   0.1  0.1  0.1              : BROADENING (FOR DRUDE MODEL - switch 6,7 -
ONLY)

[I have also tried leaving the number of columns here equal to 2 on line 5]

___case.inkram___
  0.1    Gamma: broadening of interband spectrum
  0.0    energy shift (scissors operator)
  1      add intraband contributions? yes/no: 1/0
5.8146  plasma frequencies  (from joint, opt 6)
  0.20   Gammas for Drude terms

and I have the same problem when executing x kram.

I have tried 2 columns in case.inop and case.injoint, and listing 2
plasma frequencies in case.inkram this way:

___case.inkram___
  0.1    Gamma: broadening of interband spectrum
  0.0    energy shift (scissors operator)
  1      add intraband contributions? yes/no: 1/0
5.8146 5.8146  plasma frequencies  (from joint, opt 6)
  0.20   Gammas for Drude terms

and I have the same problem when executing x kram.

....you must run x joint with option 6 and get the plasma frequency then
you run x joint again with option 4. After that, you run x kram with
the plasma frequency and intraband contribution to get the optical properties.
best,

Originally posted by fansw1129 at 2008-12-2 20:42:
估计是编译器没有装好