What WIEN2k version are you using?
Could you provide what XCRYSDEN_TOPDIR is?
It looks like the Perl code in WIEN2k 23.2 is implemented differently
between that of "view structure" and that of the "Calculate density with
XCrysDen" and "View density with XCrysDen" in w2web.
For "view
I am having a problem where only some of the xcrysden functionality works in
w2web.
Execution-->view structure does not work. The following message is printed:
View structure with XCrysDen
Requires X-Windows system ...
However, if I go to Tasks-->El. Dens. and click either the Calculate density
As far as I understood the problem occurs in a simple scf calculation
with simple Si - it doesn't work with LDA option and works with PBE?
Then it's better to send us the input files and the sequence of action
so that we could repeat the problem. And describe the whole problem in
details, error
Dear Community Member,
I have an enquiry on the core hole electron method for using the optics task. I
did the exercise (tutorials) on the MgO and it was easy to follow the steps
there as the core state was very limited.
However when I am doing the same for HfO, I am confused as to which
PBE has no problem.
The version is 23.2.
The compiler are gfortran and OpenBLAS
- 原始邮件 -
发件人: "Peter Blaha"
收件人: "wien"
发送时间: 星期二, 2024年 4 月 23日 下午 6:11:26
主题: Re: [Wien] error in exercise 6(MgO surface slab)
Try PBE instead of LDA.
Which version are you using ? Which compiler ?
My
Try PBE instead of LDA.
Which version are you using ? Which compiler ?
My present version runs fine with LDA and I cannot remember that there
were problems related to LDA.
Peter Blaha
Am 23.04.2024 um 11:35 schrieb 夏宇阳:
It doesnt work with Si.
Same error came out.
- 原始邮件 -
发件人:
It doesnt work with Si.
Same error came out.
- 原始邮件 -
发件人: "Rubel, Oleg"
收件人: "A Mailing list for WIEN2k users"
发送时间: 星期三, 2024年 4 月 10日 下午 4:06:59
主题: Re: [Wien] error in exercise 6(MgO surface slab)
I see that the error occurs in the SCF cycle _before_ Wannier-related commands
are
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