[Wien] vec2old_lapw

[Jifeng Sun]

Ok. Thank you!

Jifeng

--
Jifeng Sun

Graduate Research Assistant
National High Magnetic Field Laboratory
Condensed Matter Science
Chemical & Biomedical Engineering 
FAMU-FSU College of Engineering
Florida State University
sun at magnet.fsu.edu 

----- Original Message -----
From: "Peter Blaha" <pblaha at theochem.tuwien.ac.at>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Wednesday, August 28, 2013 10:19:22 AM
Subject: Re: [Wien] vec2old_lapw

Because you do not have case.normsoup  when you previously run  x lapwso 
-p -up

On 08/28/2013 04:09 PM, Jifeng Sun wrote:
> Dear Dr. Blaha,
>
> Thank you for your reply. Yes, I have vec2old_lapw in $WIENROOT and I am runing on a single
> shared memory machine in parallel. But why I have that lapw2c error when I only run single
> mode?
>
> Thanks,
> Jifeng
>
> --
> Jifeng Sun
>
> Graduate Research Assistant
> National High Magnetic Field Laboratory
> Condensed Matter Science
> Chemical & Biomedical Engineering
> FAMU-FSU College of Engineering
> Florida State University
> sun at magnet.fsu.edu
>
> ----- Original Message -----
> From: "Peter Blaha" <pblaha at theochem.tuwien.ac.at>
> To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
> Sent: Wednesday, August 28, 2013 2:03:27 AM
> Subject: Re: [Wien] vec2old_lapw
>
> if you do not use  a local SCRATCH directory ($SCRATCH=./ is ok) (or only run on a
> single shared memory machine in parallel), there is no problem. This command should
> copy the vectors from the scratch on the remote machines to your working-dir.
>
> However, you should have a   vec2old_lapw  shell-script in  $WIENROOT ???
>
> Am 27.08.2013 23:10, schrieb Jifeng Sun:
>> Dear WIEN2K users,
>>
>> I am using WIEN2K 12.1 and doing GGA+U+SO. After the successful SCF calculation,
>> I got "vec2old_lapw: Command not found." when I tried to calculate DOS with parallel
>> mode (x lapw2 -p -up -so -qtl). But the calculation can still finish and I am able
>> to plot the DOS. When I only did single mode (x lapw2 -up -so -qtl), there was no
>> " vec2old_lapw: Command not found" but I got a new error:
>>
>> forrtl: severe (24): end-of-file during read, unit 12, file /root/WIEN2k/Ba3Sm2O5Cl2_test/Ba3Sm2O5Cl2_test.normsoup
>> Image              PC                Routine            Line        Source
>> lapw2c             0000000000530B4D  Unknown               Unknown  Unknown
>> lapw2c             000000000052F655  Unknown               Unknown  Unknown
>> lapw2c             00000000004D4E00  Unknown               Unknown  Unknown
>> lapw2c             000000000048E39A  Unknown               Unknown  Unknown
>> lapw2c             000000000048DB90  Unknown               Unknown  Unknown
>> lapw2c             00000000004B05FB  Unknown               Unknown  Unknown
>> lapw2c             00000000004ADE8F  Unknown               Unknown  Unknown
>> lapw2c             000000000047185F  outp_                     249  outp.f
>> lapw2c             000000000045DC41  l2main_                  1993  l2main_tmp_.F
>> lapw2c             000000000046A14C  MAIN__                    564  lapw2_tmp_.F
>> lapw2c             0000000000403CAC  Unknown               Unknown  Unknown
>> libc.so.6          00002B9EFF82430D  Unknown               Unknown  Unknown
>> lapw2c             0000000000403BA9  Unknown               Unknown  Unknown
>> 53.8u 3.9s 1:01.18 94.4% 0+0k 643040+172272io 4pf+0w
>> error: command   /root/WIEN2K_12/lapw2c uplapw2.def   failed
>>
>>
>> Is this a big problem? and How to deal with this? Thanks!
>>
>> Cheers,
>> Jifeng
>>
>> --
>> Jifeng Sun
>>
>> Graduate Research Assistant
>> National High Magnetic Field Laboratory
>> Condensed Matter Science
>> Chemical & Biomedical Engineering
>> FAMU-FSU College of Engineering
>> Florida State University
>> sun at magnet.fsu.edu
>>
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>>
>

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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