[Wien] how to use optB88-vdW with wien2k-18.1 (fwd)
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Fri Aug 17 23:42:21 CEST 2018
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
On Fri, Aug 17, 2018 at 1:51 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:
> Yes, you can change it, but then you are using NOT what is called in
> literature optB88-vdW, but the "Bhamu-B88 functional".
>
> If you want to use what is called "optB88", you need to follow the
> instructions in the UG.
>
> Am 17.08.2018 um 10:04 schrieb Dr. K. C. Bhamu:
>
>> aah,
>>
>> I got it, yes we can!!
>>
>>
>> thanks
>>
>>
>>
>>
>> On Fri, Aug 17, 2018 at 1:29 PM, Dr. K. C. Bhamu <kcbhamu85 at gmail.com
>> <mailto:kcbhamu85 at gmail.com>> wrote:
>>
>> Hii Tran,
>>
>> Sorry to interrupt you again,
>>
>> I see in UG that I need to modify case.in0 with EX_OPTB88 *EC_LDA
>> *VX_OPTB88 *VC_LDA*
>>
>> I am dealing all other cases with PBE so should I change LDA to PBE
>> or optB88_vdw is run only with LDA so that I should not change
>> anything as in above EX/EC/VX/VC?
>> Page number 116-118 of UG does not say much clear about PBE.
>>
>>
>>
>> regards
>> K.C. Bhamu
>>
>> On Fri, Aug 17, 2018 at 12:49 AM, <tran at theochem.tuwien.ac.at
>> <mailto:tran at theochem.tuwien.ac.at>> wrote:
>>
>> Hi,
>>
>> The file case.r2v_nlvdw will be generated and used during the
>> calculation. You don't need to care about it.
>>
>> The steps for DOS, band structure and optics are exactly the same
>> as with usual LDA or GGA.
>>
>> The extra computational time due to NLVDW does not depend on
>> RKMAX or k-mesh. It depends on the size of the unit cell and on
>> the value of plane-wave expansion cutoff GMAX in case.innlvdw.
>>
>> If you don't need to optimize position of atoms in the
>> unit cell (i.e., no "-min"), then replace "T" by "F" in the
>> last line of case.innlvdw. This will reduce significantly
>> the NLVDW computational time.
>>
>> F. Tran
>>
>> Dear Wien2k users
>>
>> I have a few questions for optB88-vdW with Wien2k_18.1.
>>
>>
>> I need to use optB88-vdW for a perovskite structure.
>>
>> What I found from the mailing list and UG;
>>
>> 1. Need two files case.in0 and case.innlvdw to use this
>> function and can optimize the structure with this NL
>> functional.
>> 2. One should add "–nlvdw" run(sp)_lapw script.
>>
>>
>> Now I have below queries:
>>
>> 1. It is mentioned to use "case.r2v_nlvdw" file [1], but in
>> UG nothing is said about this file. If we need to use
>> case.r2v_nlvdw then how to recall it?
>>
>> 2. Do we need to treat the step in the same way as we do for
>> doss, optical and band structure or we need to modify them? If
>> we need to modify these steps then what are the necessary
>> changes (x -h xxxx show nothing about -nlvdw for calculating
>> these
>> properties)?
>>
>> 3. How expensive is in comparison to PBE? If I use 12x12x12
>> mesh for PBE then how much I can reduce the mesh size
>> (running on
>> 16 processor CPU)?
>>
>>
>> [1]
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at
>> /msg16549.html
>> <https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.a
>> t/msg16549.html>
>>
>>
>>
>> Thanks and regards
>>
>> K.C. Bhamu
>>
>>
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>>
> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
> WWW: http://www.imc.tuwien.ac.at/tc_blaha------------------------
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