Section "4.5.13 Nonlocal van der Waals functionals" on page 58 in the
WIEN2k 18.2 usersguide [1] has the switch "-nlvdw".
Is the switch "-innlvdw" in your command below okay?
[1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
On 8/17/2018 3:42 PM, Dr. K. C. Bhamu wrote:
Dear Tran,
I am not getting "case.r2v_nlvdw" file in case dir even I have a
correct case.in0 and case.innlvdw
My log file and other information:
--------------------case.in0----------------------------------------------
TOT EX_OPTB88 EC_LDA VX_OPTB88 VC_LDA
(XC_PBE,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSSS)
NR2V IFFT (R2V)
90 90 90 2.00 1 min IFFT-parameters, enhancement factor,
iprint
----------------------------------------------------------------------------
initialized with
init_lapw -b -vxc 5 -rkmax 7 -numk 1000
> (min_lapw) options: -j run_lapw -ec 0.0001 -cc 0.001 -p -fc 2 -i
100 -innlvdw
Sat Aug 18 02:55:32 IST 2018> (x) dstart -super
> (min_lapw) recover inm-file & call job run_lapw -ec 0.0001 -cc
0.001 -p -fc 2 -i 100 -innlvdw
> (run_lapw) options: -ec 0.00001 -cc 0.0001 -p -fc 0.05 -i 100 -innlvdw
Sat Aug 18 02:55:35 IST 2018> (x) lapw0 -p
Sat Aug 18 02:56:02 IST 2018> (x) lapw1 -p
Sat Aug 18 02:56:31 IST 2018> (x) lapw2 -p
Sat Aug 18 02:56:46 IST 2018> (x) sumpara -d
Sat Aug 18 02:56:47 IST 2018> (x) lcore
Sat Aug 18 02:56:48 IST 2018> (x) mixer
Sat Aug 18 02:56:50 IST 2018> (x) lapw0 -p
Could you please have look and advice me if I am doing any mistake or
we may not get case.r2v_nlvdw file?
regards
Bhamu
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
