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 <[email protected]>
Reply-To: A Mailing list for WIEN2k users <[email protected]>
To: A Mailing list for WIEN2k users <[email protected]>
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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