chrieb 夏宇阳:
It doesnt work with Si.
Same error came out.
发件人: "Rubel, Oleg"
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 called. This means that you cannot run GaAs with XC=LDA. You can test
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 ?
: "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 called. This means that you cannot run GaAs with
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_ Wann
I see that the error occurs in the SCF cycle _before_ Wannier-related commands
are called. This means that you cannot run GaAs with XC=LDA. You can test if Si
runs with LDA (using identical initialization parameters).
Oleg
> On Apr 9, 2024, at 11:32 AM, harri...@sjtu.edu.cn wrote:
>
>
At which step (command) does the segmentation fault occur?
> On Apr 9, 2024, at 10:19 AM, 夏宇阳 wrote:
>
> Caution: External email.
>
>
> Dear Oleg,
> i just follow the guide step by step.
> And the error is:
>
> Program received signal SIGSEGV: Segmentation fault - invalid memory
>
IEN2k users"
发送时间: 星期二, 2024年 4 月 09日 下午 3:21:30
主题: Re: [Wien] error in exercise 6(MgO surface slab)
Dear Yuyang,
I tested the tutorial and initialized the calculation with "init_lapw -b -vxc 5
-numk 600”. It works on my end (Wien2k v23.2, Wannier90 v2.1.0). We also tested
with
gt;
>
>
>
>
> 发自我的手机
>
>
> 原始邮件 ----
> 发件人： Peter Blaha
> 日期： 2024年4月9日周二 凌晨4:07
> 收件人： wien@zeus.theochem.tuwien.ac.at
> 主 题： Re: [Wien] error in exercise 6(MgO surface slab)
> Hi,
>
> Where does this happen and with which version of
Hi,
Where does this happen and with which version of WIEN2k.
It is on the workshop nodes or on your home computer with WIEN2k_23.
I'm aware of this problem and I think I fixed in on the workshop nodes.
Of course it will still happen when using WIEN2k_23 and only the next
release will have
Dear all,
I am doing the latest exercise 6(MgO surface slab),and there is a error when do
"init_lapw -prec 1n"
STOP KGEN ENDS
NUMK: 1000
basic k-mesh: 12, 12, 2 = 288, kfactor = .1000
NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of K, -1 for delta-K)
At line 243 of
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