[Wien] Problem with prepare_xsf_lapw

[Luigi Maduro - TNW]

Dear WIEN2k users,

I am running WIEN2k 17.1 on Beowulf style clusters with a CentOS 7 Linux system. I am using WIEN2k to get optical properties of MoS2 using the non-local van der Waals functionals in WIEN2k 17.1.
I am using a 2x2x1 supercell with Rkmax=6.5 and 1 kpoint under the influence of the optB88-vdW functional. I have no problems when running the code in sequential mode.
Whenever I try to use parallel computation the code crashes. In order to manage jobs the clusters use the Torque (PBS implementation) queue manager. I have written a bash script (similar to the one in the FAQ page) to append the nodes in the .machines file. In the calculations I am using 1 node and 20 processors. Whenever I use the -nlvdw switch in the run_lapw command the script crashes. I get the following error:

Traceback (most recent call last):
  File "/home/WIEN2k_2/prepare_xsf_lapw", line 360, in <module>
    write_xsf_grid(xcrzeilen, gridmatrix)
  File "/home/WIEN2k_2/prepare_xsf_lapw", line 299, in write_xsf_grid
    rho = open(os.path.basename(os.getcwd())+".rho_"+str(i+1),"r")
IOError: [Errno 2] No such file or directory: 'case.rho_74'
NLVDW END (case.inxsf created)
[1]    Done                          mpirun -np 20 -machinefile .machinenlvdw /home/WIEN2k_2/nlvdw_mpi nlvdw.def >> .time00
Child with myid of           19  has an error
'LAPW0' - R2V files not present, which are required for mBJ or NLvdW
          19  LAPW0-Error. Check file lapw0.error and case.output0*.
application called MPI_Abort(MPI_COMM_WORLD, 1714408384) - process 19
Child with myid of           16  has an error
'LAPW0' - R2V files not present, which are required for mBJ or NLvdW
          16  LAPW0-Error. Check file lapw0.error and case.output0*.
Child with myid of           18  has an error
'LAPW0' - R2V files not present, which are required for mBJ or NLvdW
          18  LAPW0-Error. Check file lapw0.error and case.output0*.
Child with myid of           12  has an error
'LAPW0' - R2V files not present, which are required for mBJ or NLvdW
          12  LAPW0-Error. Check file lapw0.error and case.output0*.
Child with myid of           15  has an error
'LAPW0' - R2V files not present, which are required for mBJ or NLvdW
          15  LAPW0-Error. Check file lapw0.error and case.output0*.
Child with myid of           17  has an error
'LAPW0' - R2V files not present, which are required for mBJ or NLvdW
          17  LAPW0-Error. Check file lapw0.error and case.output0*.
Child with myid of           13  has an error
'LAPW0' - R2V files not present, which are required for mBJ or NLvdW
          13  LAPW0-Error. Check file lapw0.error and case.output0*.
application called MPI_Abort(MPI_COMM_WORLD, -1249474368) - process 16
application called MPI_Abort(MPI_COMM_WORLD, -1730723776) - process 12
application called MPI_Abort(MPI_COMM_WORLD, 58291520) - process 18
Child with myid of           14  has an error
'LAPW0' - R2V files not present, which are required for mBJ or NLvdW
          14  LAPW0-Error. Check file lapw0.error and case.output0*.



I noticed that there is indeed no case.rho_74 file. Additionally the files case.tmp_74, case.output5_74, and case.rho_onedim_74 are missing.
However, the files case.def_74, case.in5_74 are in the directory where I am doing my calculation. I think there might be something missing in the prepare_xsf_lapw file, but I cannot seem to correct the problem. I cannot find anything related to the problems I  am having with prepare_xsf_lapw in the mailing list.

Any help is appreciated!
Regards,
Luigi Maduro
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