[Wien] Why ONLY bandstructure can give the image? --Howto create the link between wien2k and gnuplot?

Mon Sep 22 06:23:38 CEST 2008

Dear Gerhard Fecher,

Thank you for your hints. I am not sure whether I have started w2web when I insatlled gnuplot. I have reinstalled gnuplot without starting w2web, but the problem is still.

>I did "grep gnuplot *.pl" as Xavier adviced, it showed£º
>
>fphonons.pl:    $umps = qx(cd $DIR;gnuplot ":eplot" 2>&1);
>optic.pl:                       $umps = qx(cd $DIR;gnuplot $tmp2 2>&1);
>optimize.pl:        $umps = qx(cd $DIR;gnuplot ":eplot" 2>&1);
>rho.pl:#        $umps = qx(cd $DIR;gnuplot $tmp2 2>&1);
>rho_save.pl:#   $umps = qx(cd $DIR;gnuplot $tmp2 2>&1);
>telnes2.pl:    $umps = qx(cd $DIR;gnuplot $tmp 2>&1);
>xspec.pl:  $umps = qx(cd $DIR;gnuplot $tmp1 2>&1);

What should I do next?

Best regards, 

Yours	
Donghui Guo
2008-09-22

======= At 2008-09-21, 18:15:40 you wrote: =======

>A simple question, did you install gnuplot after starting w2web,
>in that case kill w2web
>check who is allowed to execute gnuplot
>and start w2web again.
>
>Ciao
>Gerhard
>________________________________________
>Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Donghui Guo [dhguo at cat.hokudai.ac.jp]
>Gesendet: Sonntag, 21. September 2008 04:57
>An: A Mailing list for WIEN2k users
>Betreff: Re: [Wien] Why ONLY bandstructure can give the image? --How to create the link between wien2k and gnuplot?
>
>Dear Rocquefelte,
>
>Thank you for your help.
>
>I did "grep gnuplot *.pl" and you are absolutely right.
>
>From this result, is it meaning that the link between gnuplot and each calculation program (DOS, OPTIC, etc) is OK? If so, it seems that the problem should be contribuetd to the link between wien2k (w2web) and gnuplot, righ?
>
>How to create the link between wien2k and gnuplot, if it is not created automatically?
>
>Thank you for you help, I understand the problem more clearly.
>
>************************************************
>I did "grep gnuplot *.pl" as you adviced, it showed£º
>
>fphonons.pl:    $umps = qx(cd $DIR;gnuplot ":eplot" 2>&1);
>optic.pl:                       $umps = qx(cd $DIR;gnuplot $tmp2 2>&1);
>optimize.pl:        $umps = qx(cd $DIR;gnuplot ":eplot" 2>&1);
>rho.pl:#        $umps = qx(cd $DIR;gnuplot $tmp2 2>&1);
>rho_save.pl:#   $umps = qx(cd $DIR;gnuplot $tmp2 2>&1);
>telnes2.pl:    $umps = qx(cd $DIR;gnuplot $tmp 2>&1);
>xspec.pl:  $umps = qx(cd $DIR;gnuplot $tmp1 2>&1);
>***************************************************
>
>Best regards,
>
>Yours
>Donghui Guo
>2008-09-21
>
>
>
>======= At 2008-09-19, 16:28:22 you wrote: =======
>
>>Dear Donghui,
>>
>>I have no real experience about your problem, but after checking the
>>source files of Wien2k I found the following information:
>>
>>- Look in the directory : SRC_w2web/htdocs/exec
>>- then do "grep gnuplot *.pl"
>>You will find the program using gnuplot:
>>
>>dos.pl: $umps = qx(cd $DIR;gnuplot $tmp2 2>&1);
>>elnes.pl: $umps = qx(cd $DIR;gnuplot $tmp2 2>&1);
>>fphonons.pl: $umps = qx(cd $DIR;gnuplot ":eplot" 2>&1);
>>optic.pl: $umps = qx(cd $DIR;gnuplot $tmp2 2>&1);
>>optimize.pl: $umps = qx(cd $DIR;gnuplot ":eplot" 2>&1);
>>rho.pl:# $umps = qx(cd $DIR;gnuplot $tmp2 2>&1);
>>rho_save.pl: $umps = qx(cd $DIR;gnuplot $tmp2 2>&1);
>>xspec.pl: $umps = qx(cd $DIR;gnuplot $tmp1 2>&1);
>>
>>You can see than spaghetti do not use gnuplot (look at band.pl to see
>>the details of spaghetti plot).
>>This certainly explain why you are only able to plot the band structure
>>and not the other features (DOS, OPTIC, XSPEC ...).
>>
>>Hope that the email will help you. Sorry for my previous misunderstanding.
>>
>>Regards
>>
>>Xavier
>>
>>
>>
>>Donghui Guo a ¨¦crit:
>>> Dear Rocquefelte,
>>>
>>> Thank you for your reply.
>>>
>>> Maybe I didn't explain my situation clearly.
>>>
>>> I can get bandstructure image with w2web function, but not the other calculation results in Tasks list. On the other hand, I can get image by inputting command in Gnome Terminal (SUSE), such as inputting "specplot" for XSpec.
>>>
>>> So, my problem seems to be that the w2web cannot load gnuplot successfully.
>>>
>>> Do you have any idea about this? Thank you for your help.
>>>
>>> Best regards,
>>>
>>> Yours
>>> Donghui Guo
>>> 2008-09-19
>>>
>>>
>>>
>>> ======= At 2008-09-19, 15:28:14 you wrote: =======
>>>
>>>
>>>> Dear Donghui,
>>>>
>>>> The file you need is case.spaghetti_ps (as mentioned in the user guide
>>>> p38 and p110).
>>>>
>>>> Regards
>>>>
>>>> Xavier
>>>>
>>>>
>>>>
>>>> Donghui Guo a écrit :
>>>>
>>>>> Dear all,
>>>>>
>>>>> I am running TiC example. After I ran SCF, no error message was shown in "Show STDOUT" and every programs such as LAPW0/LAPW1/LAPW2/SUMPARA/MIXER showed "END".
>>>>> Then I ran tasks. Only bandstructure could give the image. The other tasks just shown an icon.
>>>>> I checked the program for bandstructure- "spaghetti", but I cannot open it with gedit, so I don't know how this program load the gnuplot.
>>>>>
>>>>> How can I get the calculated image successfully? Thank you for your help.
>>>>>
>>>>> Best regards,
>>>>> Yours,
>>>>> Donghui Guo
>>>>> 2008-09-19
>>>>>
>>>>>
>>>>> ************************************************
>>>>> Donghui Guo
>>>>> Catalysis Research Center (CRC)
>>>>> Hokkaido University
>>>>> 21-10 Kita, Sapporo 001-0021
>>>>> Japan
>>>>> dhguo at cat.hokudai.ac.jp
>>>>> TEL: +81-11-706 9114 (office)
>>>>> ******************************************************
>>>>>
>>>>> _______________________________________________
>>>>> Wien mailing list
>>>>> Wien at zeus.theochem.tuwien.ac.at
>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>>>
>>>>>
>>>>>
>>>> _______________________________________________
>>>> Wien mailing list
>>>> Wien at zeus.theochem.tuwien.ac.at
>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>>
>>>
>>> = = = = = = = = = = = = = = = = = = = =
>>>
>>> ************************************************
>>> Donghui Guo
>>> Catalysis Research Center (CRC)
>>> Hokkaido University
>>> 21-10 Kita, Sapporo 001-0021
>>> Japan
>>> dhguo at cat.hokudai.ac.jp
>>> TEL: +81-11-706 9114 (office)
>>> ******************************************************
>>>
>>> ------------------------------------------------------------------------
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>
>>
>>_______________________________________________
>>Wien mailing list
>>Wien at zeus.theochem.tuwien.ac.at
>>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
>= = = = = = = = = = = = = = = = = = = =
>
>************************************************
>Donghui Guo
>Catalysis Research Center (CRC)
>Hokkaido University
>21-10 Kita, Sapporo 001-0021
>Japan
>dhguo at cat.hokudai.ac.jp
>TEL: +81-11-706 9114 (office)
>******************************************************
>_______________________________________________
>Wien mailing list
>Wien at zeus.theochem.tuwien.ac.at
>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

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************************************************
Donghui Guo 
Catalysis Research Center (CRC)
Hokkaido University
21-10 Kita, Sapporo 001-0021
Japan
dhguo at cat.hokudai.ac.jp
TEL: +81-11-706 9114 (office)
******************************************************