[Pw_forum] problem about pp.x: namelist plot not found or invalid

[GAO Zhe]

Thank you very much for your patient.
since the bash script was a little bit complex, the careless and low level error occurred. Next time, I will check my input more carefully.


--
GAO Zhe
CMC Lab, MSE, SNU, Seoul, S.Korea




At 2011-11-15 19:50:18,"Guido Fratesi" <fratesi at mater.unimib.it> wrote:
>No, the order within the namelist is not important, but you solved the 
>problem by correctly typing the variable names.
>GF
>
>Il 11/15/2011 12:47 PM, GAO Zhe ha scritto:
>> Oh, I am sorry to bother~ I have found the problem.
>> This problem occurred when filepp(i) have not been written together, i.e.:
>> filepp(1)
>> filepp(2)
>> ....
>> filepp(max)
>> weight(1)
>> weight(2)
>> ....
>> weight(max)
>> is the only right way to create the input file.
>>
>>
>> At 2011-11-15 19:29:46,"GAO Zhe" <flux_ray12 at 163.com> wrote:
>>
>>     Dear QE developer and users:
>>     Hi
>>     I am using pp.x to generate the charge density file on certain
>>     surface. The work for namelist, &inputpp, worked very well.
>>     However, when I wanna summary the results from &inputpp to xcrysden
>>     file, the error occurred:
>>     chdens, namelist plot not found or invalid, exiting
>>     Actually, I changed chdens.f90 a little bit on INTEGER, PARAMETER ::
>>     nfilemax = 30, but I do not think this is the reason to meet such a
>>     problem~ Since if I create a short input file by PWGUI, then it
>>     works well. However, even if the short one created by myself, the
>>     same error happened.
>>     Now, I need to summary more than 20 |psi|^2files due to the density
>>     k-points mesh, so it is impossible to build the input file via
>>     PWGUI's help.
>>     I checked chdens.f90, again, but I cannot understand the meaning of
>>     error~
>>     Any suggetstion will be welcome.
>>     P.S.: This is my input file (the &inputpp file have generated in the
>>     previous steps) :
>>     &inputpp
>>     /
>>     &plot
>>     nfile = 27 ,
>>     filpp(1) = 'CD_1.dat' ,
>>     weight(1) = 0.0160000 ,
>>     filpp(2) = 'CD_2.dat' ,
>>     weight(2) = 0.0320000 ,
>>     filpp(3) = 'CD_3.dat' ,
>>     weight(3) = 0.0320000 ,
>>     filpp(4) = 'CD_4.dat' ,
>>     weight(4) = 0.0320000 ,
>>     filpp(5) = 'CD_5.dat' ,
>>     weight(5) = 0.0640000 ,
>>     filpp(6) = 'CD_6.dat' ,
>>     weight(6) = 0.0640000 ,
>>     filpp(7) = 'CD_7.dat' ,
>>     weight(7) = 0.0320000 ,
>>     filpp(8) = 'CD_8.dat' ,
>>     weight(8) = 0.0640000 ,
>>     filpp(9) = 'CD_9.dat' ,
>>     weight(9) = 0.0640000 ,
>>     filpp(10) = 'CD_10.dat' ,
>>     weight(10) = 0.0320000 ,
>>     filpp(11) = 'CD_11.dat' ,
>>     weight(11) = 0.0640000 ,
>>     filpp(12) = 'CD_12.dat' ,
>>     weight(12) = 0.0640000 ,
>>     filpp(13) = 'CD_13.dat' ,
>>     weight(13) = 0.0640000 ,
>>     filpp(14) = 'CD_14.dat' ,
>>     weight(14) = 0.1280000 ,
>>     filpp(15) = 'CD_15.dat' ,
>>     weight(15) = 0.1280000 ,
>>     filpp(16) = 'CD_16.dat' ,
>>     weight(16) = 0.0640000 ,
>>     filpp(17) = 'CD_17.dat' ,
>>     weight(17) = 0.1280000 ,
>>     filpp(18) = 'CD_18.dat' ,
>>     weight(18) = 0.1280000 ,
>>     filpp(19) = 'CD_19.dat' ,
>>     weight(19) = 0.0320000 ,
>>     filpp(20) = 'CD_20.dat' ,
>>     weight(20) = 0.0640000 ,
>>     filpp(21) = 'CD_21.dat' ,
>>     weight(21) = 0.0640000 ,
>>     filpp(22) = 'CD_22.dat' ,
>>     weight(22) = 0.0640000 ,
>>     filpp(23) = 'CD_23.dat' ,
>>     weight(23) = 0.1280000 ,
>>     filpp(24) = 'CD_24.dat' ,
>>     weight(24) = 0.1280000 ,
>>     filpp(25) = 'CD_25.dat' ,
>>     weight(25) = 0.0640000 ,
>>     filpp(26) = 'CD_26.dat' ,
>>     weight(26) = 0.1280000 ,
>>     filpp(27) = 'CD_27.dat' ,
>>     weight(27) = 0.1280000 ,
>>     fileout = 'CDresult.xsf' ,
>>     iflag = 2 ,
>>     output_format = 3 ,
>>     e1(1) = 2.0,
>>     e1(2) = 0.0,
>>     e1(3) = 0.0,
>>     e2(1) = 0.0,
>>     e2(2) = 2.0,
>>     e2(3) = 0.0,
>>     x0(1) = 0.0,
>>     x0(2) = 0.0,
>>     x0(3) = 0.0,
>>     nx = 45 ,
>>     ny = 45 ,
>>     /
>>
>>
>>
>>     --
>>     GAO Zhe
>>     CMC Lab, MSE, SNU, Seoul, S.Korea
>>
>>
>>
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>
>-- 
>Guido Fratesi
>
>Dipartimento di Scienza dei Materiali
>Universita` degli Studi di Milano-Bicocca
>via Cozzi 53, 20125 Milano, Italy
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20111115/d2b65c9c/attachment.html>