[Wien] A problem with icc and wien2k

[EGUCHI Gaku]

Thanks. I'd add these 3 options and recompile it.

>N.B., did you use an energy or select a localization -- I've found the
>later to be tricky.


I used the energy: -6.0 Ry, the default setting (I use w2web), and I do 
not change any other parameters.

(11/02/20 4:21), Laurence Marks wrote:
> Can you add -traceback to your compilation option, perhaps also -C -g
> just for lstart. This should give the line where the error is
> occurring and allow the source to be found. Otherwise it is pure
> guesswork on anyones part..
>
> N.B., did you use an energy or select a localization -- I've found the
> later to be tricky.
>
> On Sat, Feb 19, 2011 at 12:27 PM, EGUCHI Gaku
> <geguchi at scphys.kyoto-u.ac.jp>  wrote:
>> 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

-- 
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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
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