[Wien] PBESol is not generating atomic configuration for Li

[tran at theochem.tuwien.ac.at]

Hi,

I can reproduce this problem for LiH, which strangely occurs
only with PBESOl. We will look into this problem. Meanwhile,
do init_lapw with PBE and then replace XC_PBE by XC_PBESOL
in case.in0 before run_lapw.

F. Tran

On Saturday 2019-05-18 10:12, Dr. K. C. Bhamu wrote:

>Date: Sat, 18 May 2019 10:12:58
>From: Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <Wien at zeus.theochem.tuwien.ac.at>
>Subject: [Wien] PBESol is not generating atomic configuration for Li
>
>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
>
>
>