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
I tried the files you sent me.
When I click on the "ErrorInfo" button, it gives me:
At line 125 of file wn_readbakgegn.f (unit = 8, file = 'case.outputkgen')
Fortran runtime error: Bad integer for item 1 in list input
Based on the XCrySDen mailing list post for that error at:
Dear Wienk Users,
I attempted to do a band structure calculation of a perovskite structure
with YS-PBE0 (standard alpa parameter) with Wien2k-18.1.
Up to scf and doss, I do not see any problem.
But I am not getting optical properties and below is what I am getting in
band.agr file:
My log file
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",
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!!
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
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
Does your structure for this SO+U case allow a shifted k-mesh [1]? If
so, make sure during "x kgen" that you selected the non-shifted k-mesh
as the XCrySDen website [2] says:
"File-->Open WIEN2k ...-->Fermi Surface Pops-up a task window for Fermi
surface creation. After several steps the
Hi, Bushra,
The error message sys "No such file or directory", which could mean that
tcsh is not installed. Here is my suggestion:
First try, "sudo apt install tcsh" and "sudo apt install csh" and run
./siteconfig.
If the same error message still shows up, then it could be because the tcsh
10 matches
Mail list logo
