1439500 ] 5.3189500
O [ callto:7.4064500 3.2314500 | 7.4064500 3.2314500 ] 7.4064500
O [ callto:0.9435500 5.1185500 | 0.9435500 5.1185500 ] 0.9435500
O [ callto:0.9435500 0.9435500 | 0.9435500 0.9435500 ] 5.1185500
O [ callto:7.4064500 7.4064500 | 7.4064500 7.4064500 ] 3.2314500
K_POI
1439500 ] 5.3189500
O [ callto:7.4064500 3.2314500 | 7.4064500 3.2314500 ] 7.4064500
O [ callto:0.9435500 5.1185500 | 0.9435500 5.1185500 ] 0.9435500
O [ callto:0.9435500 0.9435500 | 0.9435500 0.9435500 ] 5.1185500
O [ callto:7.4064500 7.4064500 | 7.4064500 7.4064500 ] 3.2314500
K_POI
Dear all,
I need CoFe2O4 with fcc surface input file, I will appreciate if someone help
me in this case, I have made it but it doesn't look like correct structure of
CoFe2O4.
Thank you in advance,
Hamed Asadi,
KN Toosi university of technology, Tehran
--
This message has been scann
Dear users,
I'm trying to relax CoFe2O4 lattice but after executing calculation, I faced
following error, does anybody know how can I solve this error?
CRASH
%%
task # 3
from card_atomic_positions : error # 1
Erro
Dear user, I'm trying to plot PDOS but after running projwfc code, the output
contains just pdos.out and Lowdin atomic charges are written at the end of the
pdos.out file
but pdos information about orbitals didn't appear. I'm confused about problem
and I'll appreciate if someone helps.
best r
00
C 3.6851669970 0.7093165930 7.50
C 2.4568122670 1.4185075120 7.50
C 2.4567971420 2.8369155920 7.50
C 1.2284424120 3.5461065110 7.500000
Co 1.2284348500 2.1277115520 10.50
K_POINTS {automatic}
8 8 1 0 0 0
Best regards,
Hamed Asadi,
KN Toosi university o
hi.dear all
how can i determine the dx , dy , dz , from dos output like this ?
#
E (eV) ldosup(E) ldosdw(E)
pdosup(E)
pdosdw(E)
pdosup(E)
pdosdw(E)
pdosup(E)
pdosdw(E)
pdosup(E)
pdosdw(E)
pdosup(E)
pdosdw(E)
-89.305 0.974E-09 0.000E+00 0.974E-09 0.000E+00 0.196E-13 0.000E+00 0.19
.10656 0 1
0.0999 0.0999 0 1
0.09324 0.09324 0 1
0.08658 0.08658 0 1
0.07992 0.07992 0 1
0.07326 0.07326 0 1
0.0666 0.0666 0 1
0.05994 0.05994 0 1
0.05328 0.05328 0 1
0.04662 0.04662 0 1
0.03996 0.03996 0 1
0.0333 0.0333 0 1
0.02664 0.02664 0 1
0.01998 0.01998 0 1
0.01332 0.01332 0 1
0.006
Hi dear all,
I have a problem with making MoO3 input file for scf calculations.
I have the cell parameters and atomic positions in crystal.
How can I make the right input file with them?
cell parameters are
a(Angestrom)= 3.9624
b= 13.860
c=3.9671
and positions are:
Mo 0.08503 0.10133 0.25
dear all,
I have try to make MoO3 bulk unit cell but the resulted structure is not like
the published one. The input file which I made it from papers:
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
etot_conv_thr = 1.0E-8 ,
forc_conv_thr = 1.0D-8 ,
outdir='/home/asa/Desktop
dear all,
I'm trying to create MoO3 input file by using space group but I can't open it
in xcrysden, I don't know where is my bug!! I'll appreciate if someone helps
me.
There is my input:
&control
calculation = 'scf',
restart_mode='from_scratch',
pseudo_dir = './',
outdir='./'
/
&SYSTEM
Dear all,
I want to study YSZ ( Yittirum stabilayzed Zirkunium) unit cell but I have no
idea about atomic positions! I’ll appreciate it if someone help me to find it.
Best regards.
H. Asadi
--
This message has been scanned by KNTU Antispam System (E.F.A. Project) and is
believed to be clean.
27;scf'
tmp_dir = '/home/hamed/Desktop/quartz/out/scf.save'
diagonalization = 'cg'
verbosity = 'high'
q_gipaw = 0.01
spline_ps = .true.
use_nmr_macroscopic_shape = .true.
Q_efg(1) = 1.000
Q_efg(2) = -2.558
/
I will appreciate a
Dear Paulatto,
Before entering this value, I had entered the correct value, but I still
noticed the same error.
On Wed, Sep 9, 2020 at 3:45 PM Lorenzo Paulatto wrote:
> > tmp_dir = '/home/hamed/Desktop/quartz/out/scf.save'
> For tmp_dir you should use the same value you used for "outdir" in t
Dear Paolo;
Both versions are 6.5.
Hamed
On Wed, 9 Sep 2020, 19:15 Paolo Giannozzi, wrote:
> Please verify that you are using the same versions of pw.x and gipaw.x to
> produce and read the xml file.
>
> Paolo
>
> On Wed, Sep 9, 2020 at 1:13 PM hamed asadi wrote:
>
>&g
Unfortunately they did not work. I even deleted the title and prefix and
checked the output address of tmp_dir and pw.x, the versions are the same.
On Fri, 11 Sep 2020, 00:13 Paolo Giannozzi, wrote:
> Do examples work?
>
> On Wed, Sep 9, 2020 at 5:51 PM hamed asadi wrote:
>
&
Dear QE users;
I am trying to calculate efg and nmr for the following example. last
Unfortunately, even though I reinstalled Quantum Espresso and reduced the
version to 6.1, I still get the old error. I have attached the SCF and EFG
input files below. Thanks in advance for any help.
-
Dear Paolo,
Thank you for your constructive advice, it worked well.
On Mon, Sep 14, 2020 at 12:56 PM Paolo Giannozzi
wrote:
> Note that pw.x automatically add a slash at the end of outdir, so if you
> specify
>
> outdir = '/home/hamed/Desktop/quartz/out'
>>
>
> the data is written to /home/hame
Dear all,
How can I directly calculate Magnetic Susceptibility from data placed in
NMR output file? and how can I plot NMR?
Hamed Asadi,
KN Toosi university of technology,
+989126193984
has...@mail.kntu.ac.ir
___
Quantum ESPRESSO is supported by MaX
Dear QE experts;
I am trying to run pwcond.x for doped graphene but I have no idea about how
to create input file. Does anyone have an input file or a tutorial for it?
&control
title = 'GRCo33'
calculation = 'scf'
restart_mode = 'from_scratch'
outdir = '/home/hamed/Desktop/final/GR
Dear QE experts;
I am trying to run epsilon.x for doped graphene but I have no idea about
how to solve the "bad band number error". I changed the nbnd values and the
pseudopotential type and the kpoint values to automatic and tpiba, but I
still see the same error. I have included the input files be
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