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

[Muthu V]

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*

*********************************
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140725/ff4745b1/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: CRASH
Type: application/octet-stream
Size: 242 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140725/ff4745b1/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: si.band.out
Type: application/octet-stream
Size: 964 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140725/ff4745b1/attachment-0001.obj>