[Wien] Problem in using different k-list!

[Udai Verma]

Hello Tundon ji,

U can generate as per ur choice using Xcrysden tool if u have u can use it.

Pradeep


----- Original Message ----- 
From: "Nandan Tandon" <nandan.tandon at gmail.com>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Tuesday, November 06, 2007 9:04 PM
Subject: [Wien] Problem in using different k-list!


> --
> Reader
> Department of Physics
> University of Pune
> Pune 411 007
>
>
> ---------------------------- Original Message ----------------------------
> Subject: Problem in using different k-list
> From:    "Dr. Anjali Kshirsagar" <anjali at physics.unipune.ernet.in> Date:
> Sat, November 3, 2007 4:58 pm
> To:      wien at zeus.theochem.tuwien.ac.at
> --------------------------------------------------------------------------
>
> Dear Wien Users
>
> I am facing a problem in using a different k-list than generated by the
> kgen program in the 07 version of wien. I will elaborate the problem and I
> urgently seek your help.
>
> 1. We wanted to use Monkhost mesh /special k-pony list for performing a
> supercell calculation. We searched the mailing list but could not get an
> easy solution to this problem, typically is there a list available with
> the package or we have to generate it separately?
>
> 2. In earlier versions we have used the option of unit (itape) =4 to read
> the k-points from the case.klist and   unit (itape) = 5 to read the
> k-points from case.in1(c) file. But somehow this is not working for the
> 07.3 version. Does any one encounter this problem?
>
> We get following error and the run stops.
>
> ==========================================================
> forrtl: severe (64): input conversion error, unit 5, file
> /horses/wien2k/working/CdSe/unit_5/unit_5.in1c
> Image              PC        Routine            Line        Source lapw1c
>          089DE4AC  Unknown               Unknown  Unknown lapw1c
>   089DC9AD  Unknown               Unknown  Unknown lapw1c
> 089B066A  Unknown               Unknown  Unknown lapw1c
> 0898693E  Unknown               Unknown  Unknown lapw1c
> 08999FE9  Unknown               Unknown  Unknown lapw1c
> 080813F3  Unknown               Unknown  Unknown lapw1c
> 08081891  Unknown               Unknown  Unknown lapw1c
> 08057AF6  Unknown               Unknown  Unknown libc.so.6
> 00B81F2C  Unknown               Unknown  Unknown lapw1c
> 08057A31  Unknown               Unknown  Unknown 0.075u 0.006s 0:00.34
> 20.5%     0+0k 0+0io 1pf+0w
> error: command   /horses/wien2k/wien2k07/lapw1c lapw1.def   failed
> ================================================================
>
> Most probably, the ios flag is not zero and the program asks unit itape to
> rewind. For case.klist file rewind starts reading from the start but when
> it rewinds case.in1(c), the relevant data is not in place. This is my
> analysis. Please comment.
>
> 3. I tried to modify the read statements and made them consistent with the
> earlier version of the package. Then the lapw1 runs correctly but the
> lapw2 gives the following error. It seems to be in the fourir.F file. But
> I am not able to get why deallocate is not executed before allocating the
> array again.
>
> The only change we have is in the case. in2(c) file and it is for efmod
> from TETRA to TEMP.
>
> The program runs well with TETRA for the klist generated by kgen.
>
> ===============================================
> LAPW0 END
> LAPW1 END
> forrtl: severe (151): allocatable array is already allocated
> Image              PC        Routine            Line        Source lapw2c
>          089CAF54  Unknown               Unknown  Unknown lapw2c
>   089C96ED  Unknown               Unknown  Unknown lapw2c
> 0899D86A  Unknown               Unknown  Unknown lapw2c
> 08974DB8  Unknown               Unknown  Unknown lapw2c
> 0898A51C  Unknown               Unknown  Unknown lapw2c
> 0807D291  Unknown               Unknown  Unknown lapw2c
> 08096043  Unknown               Unknown  Unknown lapw2c
> 080571B6  Unknown               Unknown  Unknown libc.so.6
> 00B81F2C  Unknown               Unknown  Unknown lapw2c
> 080570F1  Unknown               Unknown  Unknown
>
>>   stop error
> ====================================
>
> Thanking you for any help
>
> Regards
>
> Anjali Kshirsagar
> --
> Reader
> Department of Physics
> University of Pune
> Pune 411 007
> India
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