Re: [Wien] how to use optB88-vdW with wien2k-18.1 (fwd)

[Gavin Abo]

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 0.1 -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
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Re: [Wien] how to use optB88-vdW with wien2k-18.1 (fwd)

[Dr. K. C. Bhamu]

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   902.00  1min 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 0.1 -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 
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 > > 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, > > 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  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
>> > t/msg16549.html>
>>
>>
>>
>> Thanks and regards
>>
>> K.C. Bhamu
>>
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> 
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> 
>> SEARCH 

Re: [Wien] how to use optB88-vdW with wien2k-18.1 (fwd)

[Dr. K. C. Bhamu]

Thanks Prof. Peter,

I got the point now.

Regards
K.C. Bhamu




On Fri, Aug 17, 2018 at 1:51 PM, Peter Blaha 
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 > > 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, > > 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  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
>> > t/msg16549.html>
>>
>>
>>
>> Thanks and regards
>>
>> K.C. 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
>> > /index.html>
>>
>>
>>
>>
>>
>> ___
>> 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/wi
>> e...@zeus.theochem.tuwien.ac.at/index.html
>>
>>
> --
> --
> 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.atWIEN2k: http://www.wien2k.at
> WWW: http://www.imc.tuwien.ac.at/tc_blaha
> -
> ___
> 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/wi
> e...@zeus.theochem.tuwien.ac.at/index.html
>
___
Wien 

Re: [Wien] how to use optB88-vdW with wien2k-18.1 (fwd)

[Peter Blaha]

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 > 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, mailto:t...@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  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





Thanks and regards

K.C. Bhamu


___
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___
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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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha- 


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Re: [Wien] how to use optB88-vdW with wien2k-18.1 (fwd)

[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 
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,  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
>>>  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
>>>
>>>
>>>
>>> Thanks and regards
>>>
>>> K.C. 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/wi
>> e...@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>
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Re: [Wien] how to use optB88-vdW with wien2k-18.1 (fwd)

[Dr. K. C. Bhamu]

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,  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
>>  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
>>
>>
>>
>> Thanks and regards
>>
>> K.C. 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
>
>
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Re: [Wien] how to use optB88-vdW with wien2k-18.1 (fwd)

[tran]

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  
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




Thanks and regards

K.C. Bhamu___
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[Wien] how to use optB88-vdW with wien2k-18.1

[Dr. K. C. Bhamu]

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  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



Thanks and regards

K.C. Bhamu
___
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Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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Re: [Wien] how to use optB88-vdW with wien2k-18.1

[tran]

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  
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



Thanks and regards

K.C. 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