The error looks similar to the error when i do LDA scf before.
- 原始邮件 -
发件人: "夏宇阳"
收件人: "wien"
发送时间: 星期四, 2024年 5 月 02日 下午 8:21:35
主题: error in 2X2X2 supercel MgO following guide
Dear all,
When i follow the latest guide to make a supercell for MgO, an error came o
Dear all,
When i follow the latest guide to make a supercell for MgO, an error came out.
i mark the first Mg as Mg1.And then i face an error when i do x nn.
Fortran runtime error: Bad value during integer read
Error termination. Backtrace:
#0 0xb3c5d623960 in ???
#1 0xb3c5d6244d9 in ???
#2
y need relaxed to 1e-8_DPk or
1e-6_DPk. Refer to [1].
[1]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19093.html
On 4/28/2024 9:14 PM, 夏宇阳 wrote:
> Dear all,
>
> When i use 'x wplot -wf 1' in wien2wannier, an error came out:
>
> Local rotation matrix no
Dear all,
When i use 'x wplot -wf 1' in wien2wannier, an error came out:
Local rotation matrix not orthogonal
i use the template, case.inwplot. what should i edit it?
Looking for your reply.
With regards!
___
Wien mailing list
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: "Rubel, Oleg"
> 收件人: "
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
r, one HELO (a LO at higher energy).
Am 10.04.2024 um 08:32 schrieb 夏宇阳:
> Dear Prof.Blaha,
> Thanks for your reply. It really helps me a lot.
>
> Actually,i did the initialization with -nodstart before, and there was an
> error in the lapw2 calculation later.Now I know the reason.
&g
Dear Prof.Blaha,
Thanks for your reply. It really helps me a lot.
Actually,i did the initialization with -nodstart before, and there was an error
in the lapw2 calculation later.Now I know the reason.
After plot the DOS and bandstructure of KFe2As2 slabs, i tried to use
wien2wannier for it.
I
Dear all,
I am doing a project about KFe2As2 surface.
After relaxing the surface slab in prec 1, i did a prec 2 calculation with cc
0.0001.
There is no error in the process, but when i check the scf1up and scf1dn, i
found that E(TOP) is not good.
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1
] error in exercise 6(MgO surface slab)
> 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 wi
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
Dear all,
i am doing the MLWF calculation of KFe2As2. and i wonder know how to set band
indices.
Here are the band data(They have two parts):
spin up:
TEMP.-SMEARING WITH0.00200 Ry
-S / Kb = -1.23098122
-(T*S)/2 = -0.00061549
Chem Pot
eed to add -up or -dn
switches.
PS: x lapw1 -hdoes not harm. All our scripts have a -h (help)
switch which just gives you some information.
Am 30.03.2024 um 15:36 schrieb 夏宇阳:
> Dear all,
> there is a error when i do lapw1.
> it said:
> 'INILPW' - can't open unit:
Dear all,
there is a error when i do lapw1.
it said:
'INILPW' - can't open unit: 18
'INILPW' -filename: 001relaxed.vsp
Hi,
I am facing a error in the bandstructure with the commandline x spaghetti.My
compiler is gfortran and openblas in Ubuntu.Program input is: ""
At line 37 of file inview.f (unit = 5, file = 'TiC_2.insp')
Fortran runtime error: Bad real number in item 2 of list input
Error termination.
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