The problem comes from the fact that the spin-dn density further away
from the nucleus goes to zero.
We will change a cutoff parameter to fix this in the next release. In
the meantime, follow the suggestions from Fabien Tran.
On 5/18/19 10:12 AM, Dr. K. C. Bhamu wrote:
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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--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
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