[Wien] Problem in lapw5 lapw5.def

[hongch]

Peter Blaha: 



  thanks! Problem is solved. I forget  change  the  GGA.in0  output option. So the .r2v is empty .

Best regards!
     Cai-hao Hong 
 Hiroshima  Synchrotron Radiation  Center Hiroshima Univ, Higashi-Hiroshima ,Japan                        P.O.Box 739-0046                                Tel:  81-82-424-6297-318   
                                                                   2009-09-07



发件人： Peter Blaha
发送时间： 2009-09-07 02:20:17
收件人： A Mailing list for WIEN2k users
抄送： 
主题： Re: [Wien] Problem in lapw5 lapw5.def

Have a look at GGA.r2v
Does it exist, is it empty? Does it look like a GGA.clmval file ?
(The program crashes when it first attempts to read the first lines of 
this file.
hongch schrieb:
> Dear wien2k users:
>        I want to plot system Xc potential,so I modified the lapw5.def
> file line9 as GGA.r2v, then run lapw5 lapw5.def.
>        However wien2k not work, it show as:
> 
> [wien2k at localhost GGA]$ lapw5 lapw5.def
> forrtl: severe (24): end-of-file during read, unit 9,
> file /home/wien2k/work/SrAlGe/GGA/GGA.r2v
> Image              PC        Routine            Line
> Source             
> lapw5              080B6BC3  Unknown               Unknown  Unknown
> lapw5              080B61E3  Unknown               Unknown  Unknown
> lapw5              0809228A  Unknown               Unknown  Unknown
> lapw5              0808B6FA  Unknown               Unknown  Unknown
> lapw5              0808B395  Unknown               Unknown  Unknown
> lapw5              0806799C  Unknown               Unknown  Unknown
> lapw5              0804D37B  main1_                    306  main1.f
> lapw5              0804A009  MAIN__                     27  lapw5.f
> lapw5              08049C31  Unknown               Unknown  Unknown
> libc.so.6          00C7F390  Unknown               Unknown  Unknown
> lapw5              08049B41  Unknown               Unknown  Unknown
>  
> 
> .in5 file
>     0    0     1        8
>     -16   16     1      8
>     16    16     1      8
> 6 6 6
> 100 100
> RHO NO
> ATU VAL NODEBUG
> ORTHO
> 
> 
> PS: I can execute  X lapw5 to plot electron density with this in5 file
> without fault.
> 
> lapw5.def
> 
> 
> 5 ,'GGA.in5', 'old',    'formatted',0
> 6 ,'GGA.output5',   'unknown','formatted',0
> 8 ,'GGA.struct',    'old',    'formatted',0
> 9 ,'GGA.r2v',    'old',    'formatted',0
> 10,'GGA.tmp',       'unknown','unformatted',0
> 11,'GGA.clmvaldn',  'unknown','formatted',0
> 12,'GGA.sigma',     'unknown','formatted',0
> 20,'GGA.rho_onedim','unknown','formatted',0
> 21,'GGA.rho',       'unknown','formatted',0
> 
>                                          best regard
>                                              C.H Hong
> 
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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