That (using scf_must_converge=.false. is a very vary bad advice. If the system
is not converging after 80 iterations most likely there's something wrong. This
could be the pseudo, the geometry, or any thing.
You should check the convergence rate between each step and see if it fluctuate
and of h
Dear Amhed Amine (and loads of other lazy students and persons)
have you ever read these lines
"
Life for subscribers of pw_forum will be easier if everybody complies with the
following guidelines:
Before posting, please: browse or search the archives – links are available
above. Most
Dear all
I would like to check I am doing the correct things.
I need to compare the eigenvalues of some atoms and molecules.
I am following this procedure:
1) pw in a cube cell bigger enough to exclude any interaction with its
neighbours.
2) adding the "assume_isolated='makov-payne'" optio
Dear Iurii
Thanks for answering
1) MOF is a metal organic framework, namely an hybrid crystalline material
alternating inorganic node with organic ligand
2) as you can imagine no it is not a molecule. If the problem is due to the
cell parameters being not orthorhombic I might consider to run o
Dear all
I know that to calculate band structure for hybrid calculation we need to make
a scf calculation adding K points with weight 0 in our brillouen zone. I was
wondering if the same procedure does make sense for DOS or not. If not is there
a way to calculate DOS with hybrid functional?
Dear all
When I try to calculate the charge response using turbo_lanczos.x. I obtain
this error:
Error in routine lr_read_wfc (1): This type of the supercell is not
supported
This is my input:
&lr_input
prefix = "pwscf",
outdir = './',
restart_step = 250,
restart =
Dear all,
I just want to report a problems I found running hybrid calculations (pbe0,
hse, but also gaupbe).
In practice if you run using KPOINTS{gamma} pw crashes with this error:
Error in routine electrons (1):
dexx is negative! Check that exxdiv_treatment is appropriate for the
s
Hi Thierry,
I don't know if it's only for the system I am working on or general but:
I found in the last version of PW, 5.4, the hybrid are much more faster so you
could upgrade it
Consider of using HSE06 instead of PBE0
Cheers
Davide
Message: 1
Date: T
Ciao Lorenzo
I am not sure but one problem could be that you're using cosab 0.5 (60 degrees)
instead of cosab=-0.5 (120 degrees)
another one (again just a guess) is your cut-off seems to be really low even
for an ultrasoft pseudopotential.
anyway, you should try with this electron setting
m
Dear all,
I am calculating some nmr spectra using Gipaw.
Since I've never done for solid state (namely periodic bulk) I was wondering
how can I calculate the chemical shift?
Is the reference still TMS?
if yes do I need to somehow find the TMS crystal structure or can I simply run
a single m
Dear qers
What is this error "exx fft grid not compatible with the smooth fft grid"
related to?
After having checked the code I tried to "cheat", using instead of gamma 1 1 1
but the calculation simply doesn't run (it doesn't not finish the 1st EXX after
12h, maybe it enters in an infinite l
the UPF file.
Best
Davide
--
Message: 9
Date: Mon, 18 Jan 2016 14:19:26 +
From: Tiana Davide
Subject: [Pw_forum] gipaw impossible value for nrc
To: "pw_forum@pwscf.org"
Message-ID: <1453126759581.28...@epfl.ch>
Content-Type: text/plain; charset="iso-8859-1
Dear all
Running gipaw I obtained this error:
Error in routine init_gipaw_1 (1):
impossible value for nrc
I tried having a look at the source finding it is related to this part of the
code
! Rescale the wavefunctions so that int_0^rc f|psi|^2=1
but unfortunately I can't understan
sage-ID:
Content-Type: text/plain; charset="utf-8"
What is "your system"?
P.
On Thu, Nov 26, 2015 at 3:39 PM, Tiana Davide wrote:
> dear qers
>
> Despite I am using gaupbe as hybrid functional thinking it still give me
> the error:
>
> E
dear qers
Despite I am using gaupbe as hybrid functional thinking it still give me the
error:
Error in routine electrons (1):
dexx is negative! Check that exxdiv_treatment is appropriate for the
system
is there any way to fix this problem and having a hybrid calculation for my
systems
Dear
I run a single point calculation on a pbesol optimised structure using hse
After obtaining the 1st scf convergence, pw crashed during the exchange
calculation after 16 cycles giving this error:
dexx is negative! Check that exxdiv_treatment is appropriate for the system
I am running at gam
Dear Lorenzo and Paolo
Sorry if I was not clear.
I didn't know about the only hybrid calculation. This means my test is useless.
Since I will use on hybrid I would like to check if my approach is correct of
it I am doing something wrong.
What I was trying to say is that I run a gamma point cal
Dear all,
I would like to exploit/ test the band parallelisation
I am running a gamma point calculation with nbands 272
I run 3 tests using 272 nband 1, 544 nband 2, 816 nband 3 respectively
Test1
dtiana@daint104:/scratch/daint/dtiana> grep time afm-1.out
total cpu time spent up to now is
Jure if you are interested in understanding why missing the core produce wrong
surfaces and so charges have a look on this:
http://pubs.acs.org/doi/abs/10.1021/jp901753p
> please note that this procedure is missing the contributions from the
> core el
Simply Define it as a new atom type than apply to that type +U correction
From: pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] on behalf of
pw_forum-requ...@pwscf.org [pw_forum-requ...@pwscf.org]
Sent: 26 July 2015 12:00
To: pw_forum@pwscf.org
Subj
Dear all,
I am trying to have some DFT+U calculations on a system with Tb including f
electrons.
I've never done any Hubbard calc so I was increasing slowly the U parameters.
The calcs goes well up to .8 but when I increase it simply crash after XX
cycles with a nasty mpi error:
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