No. You can say the electronic subsystem (often also called the
electronic temperature) was treated at 315 Kelvin.
For a true finite temp calculation you miss the main effect, namely that
atoms vibrate and their amplitude is temp dependent. Depending on the
property of interest, you need
Dear
This is the corresponding case.in2 :
TOT (TOT,FOR,STR,STRF,QTL,EFG,FERMI)
-12.076.0 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave
TEMP 0.002 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
0 0 1 0 2 0 3 0 3 3 4 0 4 3 5 0 5 3 6 0 6 3 6 6
0 0 1 0 2 0
Obviously your calculation is NOT at T=0 for the electronic system. You
have probably TEMP/TEMPS in case.in2, which is the default choice for 2D
systems.
Provided your k-mesh is good, your T=0 gap is between band 38 and 39,
VBM=-.18599 and CBM=-.13542, but check it with the band structure (it
Dear
I resolved the problem for in.0 and hf calculation is OK.
but I have only one question : The band number 39 is occupied. In
case.inhf, I put 42 as nband. But in the band structure plot , this band
(n°39) is considered as conduction band . As I know , DFT-calculation by
wien2k are
Yes, both in0 files are incomplete, leading to the error.
Please complete the files in an editor.
How did you initialize hf ? Using the script init_hf at the command
line or using w2web ?
It is unclear to me how you could come to these incomplete in0 files
(unless you started in a new
Dear ,
*) You mentioned that the first bulk MoS2 calculation worked also with hf, but
the second one not. What is the difference between them ?
No difference between them
*)Did you use the init_hf script properly ?
I think yes. I do : 1) pbe calculation + save_lapw
Hmm.
You mentioned that the first bulk MoS2 calculation worked also with hf,
but the second one not.
What is the difference between them ?
Did you use init_hf script properly ?
The error is due tobulk.in0
What is in this file ?
Am 25.07.2023 um 00:30 schrieb Brik Hamida:
Dear
I
When installing WIEN2k 23.2, what were the issue(s) or error
message(s)? Would need to know that to try to help.
If installing using the ifort compiler, the pdf might help that should
be at:
https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k23.2_Ubuntu22.04_Install_with_OneAPI(ifort).pdf
I m using wien2k_18.2.
I tried to install Wien2k_23 but in vain
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In your post at [1], I don't see it labeled as your case.dayfile, but I
believe that is what it is. There I see lapw0, lapw1, lapw2, lcore, hf
-mode1 -redklist, and
error: command /home/hmd/wien18/hf hf.def failed
The wien18 in the path. Does that mean you are using either WIEN2k 18.1
Dears,
*1) All files you indicated are already generated.:* case.klist_fbz,
case.klist_ibz,
case.kgen_ibz and case.outputkgenhf
*2) For the number of 'nbands' : I set nband_occ +1.*
For my case , I set : 14 ( I also tried with 16 or 17 , the error still).
Insulator, EF-inconsistency
And since you used the -redklist option, the files case.klist_fbz,
case.klist_ibz, case.kgen_ibz and case.outputkgenhf should also be
present. Is it the case?
As Peter mentioned, check if case.inhf is ok. In particular, the number
of bands "nbands" needs to be set large enough (see Sec. 7.7.2
Is your case.inhf correct ?
What is the content of hf.error ??
Am 21.06.2023 um 13:47 schrieb Brik Hamida:
Dear
I have done hf-SFC calculation for BULK semiconductor and it is well
done.
Then , I followed the same hf -calculation steps for MONOLAYER
semiconductor but unfortunately I
I'm sorry I made a typo in the last message .
I mean the command : run_kgenhf_lapw -redklist and not run_kgenhf_lapw
-hf -redklist
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Dear Fabien
Thank you for your reply.
Indeed the two files are generared.
I executed run_kgenhf_lapw -hf -redklist with : k-mesh (eg. 4x4x4) and
commensurate reduced k-mesh (eg. 2x2x2).
*case.klist :*
1 0 0 0 4 1.0 -7.0 1.5 0
k, div: ( 4 4
Not enough information is provided. In particular, were the various
files case.klist* and case.kgen* properly generated with the command
"run_kgenhf_lapw -redklist"?
On 21.06.2023 13:47, Brik Hamida wrote:
Dear
I have done hf-SFC calculation for BULK semiconductor and it is well
done.
Then
Sent: Tuesday, March 1, 2016 2:41:08 PM
Subject: Re: [Wien] HF error
In CuBr2C6H7N2hy.inc, is IPRINT set to 1 for "all" (not just some) atoms?
If you open CuBr2C6H7N2hy.corewf in a text editor, is there anything unusual in
the file like is the data incomplete or have any strange cha
for your comments.
Rahnama
*From: *t...@theochem.tuwien.ac.at
*To: *"A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at>
*Sent: *Monday, February 29, 2016 8:57:21 PM
*Subject: *Re: [W
comments.
Rahnama
From: t...@theochem.tuwien.ac.at
To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at>
Sent: Monday, February 29, 2016 8:57:21 PM
Subject: Re: [Wien] HF error
Is the file CuBr2C6H7N2hy.corewf empty? If yes, then it probably means
Is the file CuBr2C6H7N2hy.corewf empty? If yes, then it probably means
that the value of the "IPRINT" in CuBr2C6H7N2hy.inc are 0 instead of 1
(see user's guide). CuBr2C6H7N2hy.corewf is the file which contains
the core orbitals.
Be careful that hybrid functionals are several orders of magnitude
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