[Wien] run_bandplothf problem crash for HF

[Martin Gmitra]

Dear Wien2k users,

I am running spin-polarized calculations using YS-PBE0 with the latest
Wien2k release v13. Self-consistent calculations run smooth on 4 cores. For
the band calculations I asked 10 cores (.machines modified) invoking

run_bandplothf -p -up -redklist -qtl

Here is list of :log
Mon Jul 15 21:53:14 CEST 2013> (x) lapw1 -band -up -p
Tue Jul 16 00:53:26 CEST 2013> (x) hf -band -up -p -redklist
Tue Jul 16 00:53:37 CEST 2013> (x) sumhfpara -c -up -band -d
Tue Jul 16 00:53:37 CEST 2013> (x) lapw2 -hf -band -up -qtl

After successful  lapw1 -band -up -p there is the following std output
(repeated 10 times, giving here non redundant info)

Bareword "up" not allowed while "strict subs" in use at (eval 1) line 1.
Bareword "case" not allowed while "strict subs" in use at (eval 1) line 1.
Bareword "klist_band" not allowed while "strict subs" in use at (eval 1)
line 1.
running HF in parallel mode
[1] 4791
OPEN FAILED
[1]  + Done                   ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >>  ...
      localhost ERROR IN OPENING UNIT: 16 FILENAME: case.klist_1 STATUS:
old FORM:formatted 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w

. . .
      localhost ERROR IN OPENING UNIT: 16 FILENAME: case.klist_10 STATUS:
old FORM:formatted 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w

Should not file id 16 uphf_*.def files (see uphf_1.def below) contain
case.klist_band_1 or x_lapw script create corresponding case.klist_* files?

 4,'case.inhf',                               'old',    'formatted',0
 5,'case.in0',                                'old',    'formatted',0
 6,'case.outputhfup_1',                      'unknown','formatted',0
 7,'case.clmsum',                             'old',    'formatted',0
 8,'case.clmup',                        'unknown','formatted',0
 9,'case.in1c',                  'old',    'formatted',0
10,'case.vectorup_1',        'old',    'unformatted',9000
11,'case.vectorhfup_old','old',    'unformatted',9000
12,'case.vectorhfup_1',      'unknown','unformatted',9000
14,'case.r2v_grr',                    'old',    'formatted',0
15,'case.klist_fbz',                          'old',    'formatted',0
16,'case.klist_1',                          'old',    'formatted',0
17,'case.outputkgenhf',                       'old',    'formatted',0
19,'case.clmcorup',                        'old',    'formatted',0
20,'case.struct',                             'old',    'formatted',0
21,'case.scfhfup_1',                         'unknown','formatted',0
26,'case.weighhfup',                       'old',    'unformatted',0
28,'case.inc',                                'old',    'formatted',0
29,'case.corewfup',                        'old',    'formatted',0
31,'case.energyhfup_1',                   'unknown','formatted',0
32,'case.vspup',                           'old',    'formatted',0
33,'case.vspup_old',                     'old',    'formatted',0
40,'case.klist_band_1'   ,'unknown','formatted',0
45,'case.para'         ,'unknown','formatted',0
46,'case.klist_rfbz'   ,'unknown','formatted',0


Best regards,
Martin Gmitra
Uni Regensburg
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