[Wien] About calculating the ELNES by k point parallel

[Gavin Abo]

The error at this link looks the same:

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-December/015830.html

On 1/15/2013 1:02 AM, Peter Blaha wrote:
> a) Do you have installed the latest version and checked the mailing 
> list about possible previous bug reports + fixes ?
>
> b) try in non-parallel:    x lapw1; x qtl -telnes
>
> c) try again in parallel:   x lapw1 -p;x qtl -telnes -p
>
> Let me know the result.
>
> On 01/15/2013 08:03 AM, bjwang wrote:
>>
>> 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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>>
>