[Wien] A problem with icc and wien2k

[EGUCHI Gaku]

The lstart successfully worked by adding `DVC=137.0359895'. I could not 
notice it if you weren't tell. Thanks.

After the lstart, I came across another error during SRC run on w2web. 
The STDOUT is:
----------------------------
  LAPW0 END
  LAPW1 END
forrtl: severe (408): fort: (18): Dummy character variable 'COORD' has 
length 5 which is greater than actual variable length 2

Image              PC        Routine            Line        Source
lapw2              081B3053  Unknown               Unknown  Unknown
lapw2              081B1D70  Unknown               Unknown  Unknown
lapw2              081757DE  Unknown               Unknown  Unknown
lapw2              081418A4  Unknown               Unknown  Unknown
lapw2              08141BB6  Unknown               Unknown  Unknown
lapw2              08081DB5  d5splt_                    19  d5splt.f
lapw2              08081260  csplit_                    69  csplit.f
lapw2              080E1BF6  l2main_                  1054  l2main_tmp_.F
lapw2              080FD509  MAIN__                    546  lapw2_tmp_.F
lapw2              0804A5F4  Unknown               Unknown  Unknown
libc.so.6          411E8BD6  Unknown               Unknown  Unknown
lapw2              0804A501  Unknown               Unknown  Unknown

 >   stop error
----------------------------

It looks like there are no errors in compile.msg files and necessary 
files for LAPW2 (lapw2.def case.struct, case.in2, case.vsp, and 
case.energy. But I could not open case.vector for a error message`cannot 
open the file').
It might already be discussed, but I'd ask a favor to give a hint for 
the problem.
I have participated this mailing list for a month.

Best regards,
G. Eguchi


(11/02/20 16:52), Peter Blaha wrote:
> If I remember correctly, the lstart problem with ifort12 was discussed 
> and solved before.
>
> I guess it concerns    insld.f   where one must add an initilization 
> of DVC.
>
> ....
>       IF (NSTOP.EQ.0) GO TO 2
>   1   CONTINUE
>       JSPIN=2
>       DVC=137.0359895       ! add this line
>       DSAL=DVC+DVC
> ...
>
>
> Am 19.02.2011 19:27, schrieb EGUCHI Gaku:
>> Hello,
>>
>> I'm also in the same trouble with x lstart even in using ifort 
>> (v12)+gcc:
>> ------------------------------------------------
>> SELECT XCPOT:
>> recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
>> 5: LSDA
>> 11: WC-GGA (Wu-Cohen 2006)
>> 19: PBEsol-GGA (Perdew etal. 2008)
>> SELECT ENERGY to separate core and valence states:
>> recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
>> ALTERNATIVELY: specify charge localization
>> (between 0.97 and 1.0) to select core state
>> forrtl: severe (71): integer divide by zero
>> Image PC Routine Line Source
>> lstart 080C2158 Unknown Unknown Unknown
>> lstart 080561CC MAIN__ 136 lstart.f
>> lstart 08049FA4 Unknown Unknown Unknown
>> libc.so.6 4008DBD6 Unknown Unknown Unknown
>> lstart 08049EB1 Unknown Unknown Unknown
>> 0.008u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w
>> error: command /home/gaku/WIEN2k/lstart lstart.def failed
>> ----------------------------------------------
>>
>> This case I tried with pure sodium crystal and .inst file looks no 
>> problem:
>> ----------------------------------------------
>> Na
>> Ne 1
>> 3,-1,0.5 N
>> 3,-1,0.5 N
>> ****
>> **** END of input (instgen_lapw)
>> ----------------------------------------------
>>
>> I also tried with TiC that came across the same problem.
>>
>> For the trouble relating to SRC_vecpratt is removed by changing icc for
>> gcc.
>> I'd very happy if someone knows how to solve the trouble.
>>
>> Best,
>> G. Eguchi
>>
>>
>>


-- 
------------------------------------------------------------------------
Gaku Eguchi
Department of Physics, Graduate School of Science, Kyoto University
Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan
Laboratory  TEL   : +81-75-753-3744
E-mail :geguchi at scphys.kyoto-u.ac.jp
http://www.ss.scphys.kyoto-u.ac.jp/index.html.en
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