[Wien] About calculating the ELNES by k point parallel

bjwang 2010bjwang at tongji.edu.cn
Tue Jan 15 08:03:11 CET 2013


Hi, WIEN2K developers and users
      I want to calculate the ELNES of the periodic graphene which has 2 atoms using wien2k. The specific procedure is as follows:
  1. initialize (init lapw) and converge a SCF calculation (run lapw) by k point parallel
2. provide a suitable case.innes file (using e2web,default setting)
3. create the case.qtl file using x qtl –telnes -p
but when I run “x qtl –telnes -p” ,ome errors occur as follows: 

running QTL in parallel mode
calculating QTL's from parallel vectors
forrtl: severe (24): end-of-file during read, unit 26, file /home/tj/wien2k/graphene/graphene.weigh
Image         PC                Routine            Line        Source             
qtl        00000000004C539D  Unknown               Unknown  Unknown
qtl        00000000004C3EA5  Unknown               Unknown  Unknown
qtl         000000000046B580  Unknown              Unknown  Unknown
qtl        000000000042AFAA  Unknown               Unknown  Unknown
qtl        000000000042A7A0  Unknown               Unknown  Unknown
qtl       000000000044480A  Unknown                Unknown  Unknown
qtl       0000000000424034  readw_                      6  readw.f
qtl         0000000000415764  MAIN__                    493  qtlmain.f
qtl        000000000040397C  Unknown               Unknown  Unknown
libc.so.6   0000003E67C1D994  Unknown               Unknown  Unknown
qtl        0000000000403889  Unknown               Unknown  Unknown
0.008u 0.016s 0:00.07 14.2%     0+0k 0+0io 0pf+0w
When I check file graphene.weigh and found it is blank,but there are some graphene.weigh_1, graphene.weigh_2,… …graphene.weigh_8 files in the job directory. 
So I try to run “cat graphene.weigh_1 graphene.weigh_2,… …graphene.weigh_8 >> graphene.weigh”, and again run “x qtl –telnes -p”,but the problem did not make any difference.
I am comfused about it. Maybe the parameters I specified is not   appropriate or my k point parallel is incorrect?
  The input and output files are attached.
Any comment or suggestion is appreciated.
  
Best Regards
BJ Wang
TongJi university
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