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 ?le (using e2web,default setting)
3. create the case.qtl ?le 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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