[Wien] lapw1 and missing vector file

Michael Gurnett michael.gurnett at kau.se
Sun Dec 7 03:24:56 CET 2003


Iäm getting an error in the first run of an scf cycle as soon as the program gets to lapws1. It is

'INILPW' - can't open unit: 10                                                
 'INILPW' -        filename: workdir/Li_Ge3x1_smallergap.vector                
 'INILPW' -          status: unknown      form: unformatted                    
 'LAPW1' - INILPW aborted unsuccessfully.


I thought lapw1 was meant to generate the vector file, so why is it looking for it I looked in the lapw1.def file which looks like

 4,'Li_Ge3x1_smallergap.klist',          'unknown','formatted',0
 5,'Li_Ge3x1_smallergap.in1c',   'old',    'formatted',0
 6,'Li_Ge3x1_smallergap.output1','unknown','formatted',0
10,'workdir/Li_Ge3x1_smallergap.vector', 'unknown','unformatted',9000
11,'Li_Ge3x1_smallergap.energy', 'unknown','formatted',0
18,'Li_Ge3x1_smallergap.vsp',       'old',    'formatted',0
19,'Li_Ge3x1_smallergap.vns',       'unknown','formatted',0
20,'Li_Ge3x1_smallergap.struct',         'old',    'formatted',0
21,'Li_Ge3x1_smallergap.scf1',   'unknown','formatted',0
55,'Li_Ge3x1_smallergap.vec',            'unknown','formatted',0
71,'Li_Ge3x1_smallergap.nsh',    'unknown','formatted',0
97,'workdir/Li_Ge3x1_smallergap.nohns', 'unknown','formatted',9000


Why do 10 and 97 have workdir/ in the beginning.

Can anyone explain this problem to me

Thanks 

Michael

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