[Wien] Error during scf calculation of PbI2

[Subhasis Panda]

Dear wien2k users,
I'm trying to calculate the formation energy for RbPbI3. For that, I'm
trying to estimate the energy of PbI2 and RbI. I've already calculated the
energy for  RbPbI3.

During the run_lapw step, the following error is encountered. Looking
forward to your kind help.

"hup: Command not found.

 LAPW0 END
SELECT - Error
grep: lapw2*.error: No such file or directory

>   stop error"

I have searched the mailing list for a solution and also tried to run
the same by changing RMT values. Still the error persists. I'm not
performing any parallel calculations.

Following is the struct file.


pbi2-3
H   LATTICE,NONEQUIV.ATOMS:  2 164_P-3m1
MODE OF CALC=RELA unit=ang
  8.613375  8.613375 13.201632 90.000000 90.000000120.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 4
Pb         NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 82.000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.33330000 Y=0.66670000 Z=0.26750000
          MULT= 6          ISPLIT= 8
      -2: X=0.66670000 Y=0.33330000 Z=0.73250000
      -2: X=0.33330000 Y=0.66660000 Z=0.26750000
      -2: X=0.66670000 Y=0.33340000 Z=0.73250000
      -2: X=0.33340000 Y=0.66670000 Z=0.26750000
      -2: X=0.66660000 Y=0.33330000 Z=0.73250000
I          NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 53.000
LOCAL ROT MATRIX:    0.0000000 0.5000000 0.8660254
                     0.0000000-0.8660254 0.5000000
                     1.0000000 0.0000000 0.0000000
  12      NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
-1 1 0 0.00000000
 0 0-1 0.00000000
       1
-1 1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
       2
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       3
-1 1 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       4
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
       5
 0 1 0 0.00000000
-1 1 0 0.00000000
 0 0-1 0.00000000
       6
 0-1 0 0.00000000
 1-1 0 0.00000000
 0 0 1 0.00000000
       7
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
       8
 1-1 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       9
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
      10
 1-1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
      11
 1 0 0 0.00000000
 1-1 0 0.00000000
 0 0 1 0.00000000
      12


-- 



Best regards,
------------------------------------------------------------
Subhasis Panda
Assistant Professor
Department of Physics
National Institute of Technology Silchar
Assam, India  - 788010.

-------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200114/6063b0ec/attachment.html>