[Wien] PBESol is not generating atomic configuration for Li

[Dr. K. C. Bhamu]

Thanks Dr. Tran

Regards
Bhamu

On Sat, May 18, 2019, 2:11 PM <tran at theochem.tuwien.ac.at> wrote:

> 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
> >
> >
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