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
