[Wien] PBESol is not generating atomic configuration for Li

Dr. K. C. Bhamu kcbhamu85 at gmail.com
Sat May 18 10:12:58 CEST 2019


Dear Wien2k users,

I am initializing a case containing Li and H.
The initialization and scf goes well for GGA/LDA/PBE but for PBESol I am
not getting any atomic configuration and it is empty on terminal.
The error is
Atomic configuration for atom: Li2   Z=   3.00
             >>> nothing is written here!! while in case of other
approaches atomic configuration is written for 1s and 2s states

ERROR !!! nstop,iter,tets,test 362 4 9.999999974752427E-007
You have to change your atomic configuration in pbe.inst
 atom 1 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 2 has a large sphere , consider setting HDLOs and/or larger LVNS
>   inputfiles prepared    (13:39:37)
 inputfiles prepared
 next is kgen
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.827   0.827   0.827  10.000
10.000  10.000
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
          35  k-points generated, ndiv=          10          10          10
KGEN ENDS
 next is dstart
>   dstart  -p    (13:39:37) running dstart in single mode
forrtl: severe (24): end-of-file during read, unit 81, file
/home/kcbhamu/pbe/pbe.rsp
Image              PC                Routine            Line
Source
dstart             00000000004232C7  Unknown               Unknown  Unknown
dstart             0000000000444603  Unknown               Unknown  Unknown
dstart             000000000040B1EB  init_                     158  init.F
dstart             00000000004096CB  MAIN__                     19  dstart.F
dstart             0000000000402FDE  Unknown               Unknown  Unknown
libc.so.6          00001510F641CB97  Unknown               Unknown  Unknown
dstart             0000000000402EEA  Unknown               Unknown  Unknown
0.0u 0.0s 0:00.06 16.6% 0+0k 96+24io 0pf+0w
error: command   /home/kcbhamu/soft/WIEN2k_18.2/dstartpara dstart.def
failed
 n stop error n


Any hint or help will be appreciated.


regards
Bhamu
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