[Pw_forum] running example si example file for band structure - reg.,

[Andrea Dal Corso]

Thank you for reporting this. There is actually a bug. a,b,c etc
parameters are not working with k-points labels, so if you switch to
a,b,c you have also to write the k points coordinates of the path to
plot the bands, substituting:

   L 20
   gG 20
X 0
   1.0 1.0 0.0 30
   gG  1

with
0.5 0.5 0.5 20
0.0 0.0 0.0 20
1.0 0.0 0.0 0
1.0 1.0 0.0 30
0.0 0.0 0.0 1

HTH,

Andrea


On Fri, 2014-07-25 at 10:26 +0530, Muthu V wrote:
> Dear QE'ians
> 
> recently i installed QE-5.1 in my PC. everything went fine. i successfully
> got o/p for si run_example file which is in espresso/PP/examples/example01/
> folder.
> 
> i changed celldm(1) for si to A,B,C and cosAB, cosAC, cosBC values.  as
> celldm(1) =10.2 so A = 5.3976=B=C and cosAB=cosBC=cosAC=0
> 
> 
> i problem is. when i try with celldm(1) the run script runs well. but if i
> chage celldm(1) to  a,b,c, cosAb,cosAC,cosBC values the i got the following
> error message.
> 
> slave2 at slave2-CN:~/espresso-5.1/PP/examples/example01$ ./si
> 
> /home/slave2/espresso-5.1/PP/examples/example01 : starting
> 
> This example shows how to use pw.x and postprocessing codes to make a
> contour plot in the [110] plane of the charge density for Si, and to
> plot the band structure of Si.
> 
>   executables directory: /home/slave2/espresso-5.1/bin
>   pseudo directory:      /home/slave2/espresso-5.1/pseudo
>   temporary directory:   /home/slave2/espresso-5.1/tempdir
>   checking that needed directories and files exist... done
> 
>   running pw.x as:         /home/slave2/espresso-5.1/bin/pw.x  -nk 1 -nd 1
> -nb 1 -nt 1
>   running pp.x as:         /home/slave2/espresso-5.1/bin/pp.x  -nk 1 -nd 1
> -nb 1 -nt 1
>   running plotrho.x as:  /home/slave2/espresso-5.1/bin/plotrho.x
>   running bands.x as:      /home/slave2/espresso-5.1/bin/bands.x  -nk 1 -nd
> 1 -nb 1 -nt 1
>   running plotband.x as: /home/slave2/espresso-5.1/bin/plotband.x
> 
>   running the scf calculation... done
>   running pp.x to do a 2-d plot of the charge density... done
>   running plotrho.x to generate rho.ps... done
> 
>   running pp.x to do another 2-d plot of the charge density... done
>   generating si.charge.png... done
>   generating contour plot of the charge si.contour.ps... done
> 
> 
> *  running the band-structure calculation for Si...application called
> MPI_Abort(MPI_COMM_WORLD, 1) - process 0Error condition encountered during
> test: exit status = 1*
> Aborting
> slave2 at slave2-CN:~/espresso-5.1/PP/examples/example01$
> 
> 
> ple fine the si.band.out and CRASH report i attached. in this file the
> error message printed as
>      task #         0
>      from latgen : error #         2
>      wrong celldm(1)
> 
> can any one help to resolve this problem. whether band.x accept only
> celldm(i)'s?
> 
> thank you in advance.
> 
> 
> *********************************
> *Muthu.V  Madurai Kamaraj Universit**y*
> 
> *********************************
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Bonomea 265              Fax. 0039-040-3787249
I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it