Dear Prof. Blaha,
I have used XC as XC_GGA_X_B86_R EC_LDA VC_LDA in case.in0. When I am
running from w2web by keeping the switch nlvdw on, its running while when I
tried to run from terminal by using the command "runsp_lapw -nlvdw -fc 1.0
-ec 0.0001 -cc 0.0001 -min" its showing the above
XC = XC_GGA_X_B86_R EC_LDA VC_LDA
On Mon, 26 Jun 2023 at 22:00, Peter Blaha wrote:
> Why do you have case.vrespup/dn/sum ??
>
> Do you have a case.inm_vresp file ? This is not recommended anymore.
>
> What is your XC in case.in0 ?
>
>
> Am 26.06.2023 um 18:04 schrieb shamik chakrabarti:
>
>
Why do you have case.vrespup/dn/sum ??
Do you have a case.inm_vresp file ? This is not recommended anymore.
What is your XC in case.in0 ?
Am 26.06.2023 um 18:04 schrieb shamik chakrabarti:
Dear Wien2k users,
I have tried to optimize structural coordinates
of a
Dear Wien2k users,
I have tried to optimize structural coordinates of a
layered structure by using the command in the terminal runsp_lapw -nlvdw
-fc 1.0 -ec 0.0001 -cc 0.0001 -min. However an error appear in the first
cycle;
changing nlvdw.in2
changing nlvdw.in2_ls
I can only agree with what Laurence said.
Did you look at your structure (xcrysden or VESTA)?
You basically put a Ts atom and an O2 molecule onto a surface. Is this
what you want ? It looks more than strange.
Your supercell is way too large in x and y (Your Ts have a distance of
20 ang),
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