ect to previous results and other XC implementations (r13592)
>
>More explicitly: some constants that previously were truncated to 6 digits,
are now defined with full precision. This removes minor numerical
discrepancies with the results obtained using libxc.
>
>Paolo
>On Th
Dear all,
In tests a normal DFT calculations with Si, I noticed that QE 6.0 and 6.1
gives exactly same total energy with 6.0 and 6.1 (-15.75190880 Ry), but with
QE 6.2.1, the total energy is -15.75191309Ry. I tested this on two different
machines with different compilers, the results are the same
Thanks, this is a small case (16 Silicon) with ONCV pseudo potential.
Run with 16 processors per node and 4 nodes (64 procs in total), with
nb=1,2,4,8 the results are all the same, and the ACE energies in the output
file are
ACE energy-9.83550603
ACE energy-9.85593641
ACE
Dear everyone,
I am trying the new EXX-ACE in QE6.1 on a system consists of 215
atoms, and 933 electrons of spin up and 932 down, gamma point only. When no
parallelization level is specified in the command line, it runs well. With
-nb 2, it runs much faster with the same result. But with
which may sometimes
>badly fail
>P.
>On Tue, 2014-07-29 at 19:52 +0200, WF wrote:
>> Dear everyone,
>>I am trying to produce a norm-conserving pp of Cu with 3s and 3p
>> included. Regardless of the quality of the pp, I met some problems in the
>>
Dear everyone,
I am trying to produce a norm-conserving pp of Cu with 3s and 3p
included. Regardless of the quality of the pp, I met some problems in the
consistency of tests.
The input file is
atom="Cu"
dft="PBE"
config="[Ar] 3d10 4s1 4p0"
iswitch=3
rlderiv=2.90
eminld=-4.0
Dear everyone,
I would like to verify the validity of a norm-conserving pp of
carbon by use some different configurations as what documentation says.
However, I cannot complete all-electron calculation of C with configuration
"[He] 2s2 2p3", in which ld1.x shows "warning: convergence not
Thanks for your advices and I will try it later.
Happy New Year!
>You can just combine them with other known to work pseudopotentials and
check a variety of compounds, e.g. H2O/H2S molecules/cluster,
metal/semiconductor oxides.
>Cheers,
> axel.
>Dear Wu,
>To check the transferability it's
Dear everyone,
I tried to create pseudo potential for O and S ( for some uncommon
functional ) for later oxides calculation. Before used in the final model,
it should be checked. However, for a metallic element, it is easy to create
a model with its stable elementary substance and
>Dear all,
>
>I've asked sevral people about the convergence criteria of Ecutrho test.
They point out that the convergence will be achieved when the difference
between two adjacent scf calculation is smaller than 0.1 meV. However, they
are not very sure about the step length. From my view, the
Dear QE developers,
Today I find a word seems mistyped in Doc/INPUT_PW.html and
INPUT_PW.txt in the k-points description part.
Syntax:
K_POINTS tpiba | crystal | tbiba_b | crystal_b
Is the "tbiba_b" should be tpiba_b as used elsewhere?
Thanks.
> Dear Wu,
> Thanks for your reply. Is there any other executable that does this?what
about Gnuplot? does it follow the same procedure or is different?
> Thanks again
> Elie
The band information can be found in the stdout of pw.x in text. Any graph
tool include gnuplot and xmgrace should be OK to
At Sat, 3 Dec 2011 13:53:03 +, Elie M writes:
>Dear all,
>I computed the electronic band structure of a 72 Carbon atom supercell but
the result shows a lot of wiggles in the ? energies? Do I have to use more
points or might it be due to something else?
>You will find the ps plot attached
Hello everyone,
I am doing a vc-relax calculation with PBE+D ( with .london. = true
and PBE functional). In the output, an additional part called "Dispersion
forces acting on atoms" is displayed after "Total forces acting on atoms"
after each BFGS cycle. Do the values in total force part
> Actually, wavefunctions are not needed for DOS calculations, but they are
for projected-DOS ones. For calculations with bands.x, you will need
wavefunctions only in conjunction with the lsym=.TRUE. option.
Other standard calculations that require wavefunctions are, for instance,
LDOS (and STM
Hello everyone,
From what I haved learned, pw.x generates wavefunction files under
temporary directory, and can be collected to output directory by options
wf_collect = .true. . It can be controlled by disk_io option to decrease the
I/O. However I don't really know whether should I keep
Hello everyone,
I am calculating PDOS of an insulator. In the initial SCF, keyword
'nbnd' is not specified. A NSCF calculation, still without 'nbnd' keyword,
is done to get Fermi level. And in the later PDOS calculation, no band above
Fermi level is showed. If I need to show some bands
Hello everyone,
I am running a bands calculation based on a scf calculation already
done without problem. But after several days the output keeps prompting
"c_bands: X eigenvalues not converged", where X = 3~8, and there are
already approximately 300 lines of such messages. Is it just
On Sep 26, 2011, at 8:30, Paolo Giannozzi wrote:
> energy = 0.00 => "use energy of the bound state"
> energy /=0.00 => "use specified energy for pseudization"
> It is clumsy and unclear but it was done that way and now it cannot
> be changed
> without breaking existing data. Anyway, it is
Thanks for your advices. How can I get bound 5P states ? In my opinion a
state has energy lower than 0 is bound, but regardless what the 5P energy in
ld1.x input file is ( I test the range from -0.1 to 1.50 ), no 5P orbital is
found in PDOS calculation, which only appear when 5P energy is set to
ind both of the fhi file and parameters.
>
>
>--
>GAO Zhe
>CMC Lab, MSE, SNU, Seoul, S.Korea
>
>
>
>
>At 2011-09-24 17:45:49,WF wrote:
>>Hello everyone,
>> I recently do a vc-relax calculation of Ru metal of PBE
>>norm-cons
Hello everyone,
I recently do a vc-relax calculation of Ru metal of PBE
norm-conserving PP.
The PP input is like this, which is slightly modified from that in
atomic_doc:
--
title='Ru',
zed=44.0,
rel=1,
config='[Kr]
Hello everyone,
I am calculating a surface slab model of MoS2. My parameter works
well with 5~11 layers. But with 13 layers ( 39 atoms total ), it gives
%%
from good_fft_order : error # 2241
Is it good enough to relax an arbitrary system with only gamma k-points? I
thought it is necessary to do some test with k-points as this effect change
from system to system. In my experience, more k-points is necessary for a
metal-like system, i.e. graphene.
Best regards,
Wu, F
> Date: Thu, 8
Thanks for your advices, I will remove the output if it is not necessary.
I am sorry that I don't notice that the title contains a newline mark of
which only the first line is copied in my message sent, so it doesn't work
properly, i.e. no previous message or affiliation.
Best regards,
Wu F
In my calculation restart_mode="from_scratch" is always used. But I find if
a calculation ends with error, it will give different errors depends on the
whether the outdir is empty or not. So I wonder whether it affect the
calculation results.
Hello everyone,
Recently I make a small bash script to run a lot of small pw.x
calculation one by one.
But all of them use same outdir and wfcdir. They are temporary
directories and I don't need them ( I only need scf energy, so stdout is
enough ). Is it necessary to delete
Dear Mohnish:
Thanks for our advices. I tried beta = 0.1 and 0.2, and those
message is postponed to 100+ iteration, but the convergence still cannot be
achieved.
On Fri, Sep 2, 2011 at 11:45 AM, mohnish pandey
wrote:
> Try reducing "beta"
>On Wed, Aug 31, 2011 at 8:
There are large changes in vdW functional part between version 4.3 and 4.3.1
or later. First, the vdW functional is put in GGA correlation part in
funct.f90 in 4.3, but in an independent part (non-local part) in funct.f90
in 4.3.1. Second, the ld1.x refuse to generate pseudo-potential for
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