My input script is as follows:
calculation = 'scf'
prefix = 'v3al'
outdir = './'
pseudo_dir = './'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
ibrav = 2
celldm(1) = 11.512210722
! space_group = 225
nat = 4
ntyp = 4
ecutwfc = 60
ecutrho = 400
occupations
:59, Pooja Vyas wrote:
>
> >space_group = 225
>
> > ATOMIC_POSITIONS {crystal_sg}
> > Al 4a
> > V1 4b
> > V2 8c
> > V3 0.25 0.25 0.75
>
> > Error in routine check_atoms (1):
> > atoms # 3 and # 6 overlap!
>
> they do:
Dear users,
Following is my scf input for spin polarised D03 (Fm-3m) structure of V3Al.
calculation = 'scf'
prefix = 'v3al'
outdir = './'
pseudo_dir = './'
tprnfor = .true.
tstress = .true.
etot_conv_thr = 4.00d-05
forc_conv_thr = 1.00d-04
verbosity =
Dear users,
Following is my scf input for spin polarised D03 (Fm-3m) structure of V3Al.
calculation = 'scf'
prefix = 'v3al'
outdir = './'
pseudo_dir = './'
tprnfor = .true.
tstress = .true.
etot_conv_thr = 4.00d-05
forc_conv_thr = 1.00d-04
verbosity =
Dear users,
I carried out vc-relax and scf calculations for ferromagnetic iron.
However, in the output, the value of total magnetization is 2.18 Bohr
mag/cell and that of absolute magnetization is 2.30 Bohr mag/cell. Ideal
values for both for a ferromagnetic material should be equal, but why is
Dear users,
As an input for ev.x, I've provided E-V data for tetragonal bct. In its
output I obtained the equilibrium volume. May I know how to extract lattice
parameters 'a' and 'c' from it?
Regards.
___
The Quantum ESPRESSO community stands by the
Dear users,
I need to calculate elastic constants at a specific volume that I provide
in the input. I used thermopw package for this. Following in my
thermo_control file:
_THERMO
what='scf_elastic_constants',
elastic_algorithm='advanced'
frozen_ions=.TRUE.
/
However, when I run my input
Dear users,
I'm running a phonon calculation for the following script. The output file
has a message which states "Eigenvectors exchange needed". Can I know what
this means? Unfortunately, no such query was posted/answered earlier on the
forum so any related help is appreciated.
Input:
Dear users,
The following is my input for matdyn.in to compute phonon frequency.
asr='simple',
amass(1)=40.078,
amass(2)=28.0855,
amass(3)=15.999,
flfrc='3.5360.fc',
flfrq='3.5360.freq',
q_in_band_form=.true.,
/
6
gG 40
X 20
M 20
gG 40
R 20
X 20
On running the script I get the following error:
Dear users,
I want to calculate the lattice parameters A and C for the tetragonal
structure of CaSiO3 whose relaxed calculation gave me the following output
at the end of zero pressure calculation.
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3)
Dear users,
I want to calculate the lattice parameters A and C for the tetragonal
structure of CaSiO3 whose relaxed calculation gave me the following output
at the end of zero pressure calculation.
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3)
Dear users,
I want to compute the vibrational energy of a structure (B2 phase of CaO)
which is unstable and has negative phonon frequency but positive density of
states. The QHA module of QE does not compute vibrational energy and
entropy for such structures. Is it correct to use the standard
Dear users,
I tried to perform a vc-relax calculation for the tetragonal phase of
CaSiO3, to obtain equilibrium parameters and attain zero pressure. Attached
below is my input file and the end part of the output of vc-relax
calculation. Please have a look at the optimized cell-parameters matrix.
(P).
>
> HTH.
>
> D.
>
>
>
> On 10/27/21 11:05 AM, Pooja Vyas wrote:
> > Dear users,
> > I have obtained equilibrium parameters for my orthorhombic system which
> has
> > ibrav=8 and lattice constants A, B and C in Angstroms. Now, I need
> energy v
t; formula, etc...
>
> Best.
> D.C.
>
>
> On 10/26/21 12:19 PM, Pooja Vyas wrote:
> > Then according to it, shouldn't I be using the formula V=abc?
> >
> > On Tue, Oct 26, 2021 at 3:47 PM Pooja Vyas > <mailto:poojavyas...@gmail.com>> wrote:
> &
Dear users,
I have obtained equilibrium parameters for my orthorhombic system which has
ibrav=8 and lattice constants A, B and C in Angstroms. Now, I need energy
vs. lattice constant curve, for which I require to change the lattice
constant. For a cubic system only 'a' is used and hence only 'a'
And the reference with which I'm comparing the lattice parameters, has
define structure with Pnam space group. Then wouldn't it also have volume
according to V=abc?
On Tue, 26 Oct 2021, 3:49 pm Pooja Vyas, wrote:
> Then according to it, shouldn't I be using the formula V=abc?
>
> On Tu
Then according to it, shouldn't I be using the formula V=abc?
On Tue, Oct 26, 2021 at 3:47 PM Pooja Vyas wrote:
> Dear user,
> my lattice parameters are in agreement with
> https://materialsproject.org/materials/mp-560885/. For which I've used
> ibrav=8 which is for primitive.
>
.
> In your system, 45x4 => 180 is close to your value of 176.
>
> see eg.
> http://aflowlib.org/prototype-encyclopedia/orthorhombic_lattice.html
>
> best regards
> kazume NISHIDATE
> 敬具 西館数芽
>
> nisid...@iwate-u.ac.jp
> kazume.nishid...@gmail.com
>
>
>
Dear users,
I required optimized lattice parameters of orthorhombic CaSiO3 for which I
executed variable cell relaxation. The equilibrium volume obtained was 176
ang^3 while the reported ones are around 45 ang^3. The optimized lattice
constant agrees well with reported data. Can I know how to
Dear users,
I want to plot PDC for fcc-CaO using matdyn.x, for symmetry points
mentioned in the attached image. Can I know the order of points to be given
in the i/p file so as to reproduce the same plot? Because, though I mention
the same points, my plot shows some extra plane and looks quite
Dear users,
I'm trying to perform a convergence test for CaSiO3 tetragonal phase.
Following is my input :
#!/bin/sh
for aa in 5.6131
do
for cc in 7.181 7.182 7.183 7.184 7.185
do
for k in 8
do
for ecut in 30
do
cat > ${aa}_${cc}_${k}_${ecut}.in << EOF
calculation = 'scf',
prefix =
Please find attached output file
On Tue, Apr 13, 2021 at 4:32 PM Anish Das wrote:
> Dear Pooja Vyas,
>
> You should have provided the first part of the output and last few steps
> of iterations, so experts around here can check what kind of error/problem
> you are facing.
>
Dear users,
I'm trying to do scf calculation of teragonal I4/mcm CaSiO3. Following is
my input. The parameters A and C as well as atomic positions are taken from
materials project https://materialsproject.org/materials/mp-3387/ .
However, energy doesn't converge after 100 iterations.
Dear users,
Attached here are my input files. CaO1.in is an input file for CaO which
has FCC structure and in Xcrysden it shows octahedron Brillouin zone. I
opened CaO1.in in Xcrysden, gave a translational asymmetric unit, and gave
repetition of 2*2*2, So I got 64 atomic positions in my .xsf file.
he K mesh or the periodic condition are not good one.
>> What you use for k point?
>>
>> On 4 Mar 2021, at 09:57, Pooja Vyas wrote:
>>
>>
>> Dear users,
>> I have an input script (scf1.in attached below) of CaO with 2 atoms. It
>> runs fine for scf ca
;
> On 4 Mar 2021, at 09:57, Pooja Vyas wrote:
>
>
> Dear users,
> I have an input script (scf1.in attached below) of CaO with 2 atoms. It
> runs fine for scf calculation.
> I want to compute the energy of CaO with 64 atoms. So I opened scf1.in
> file in XCrysden so it di
Dear users,
I have an input script (scf1.in attached below) of CaO with 2 atoms. It
runs fine for scf calculation.
I want to compute the energy of CaO with 64 atoms. So I opened scf1.in file
in XCrysden so it displayed 27 atoms and then I followed the below steps:
1) Display->Unit of repetition ->
Dear users,
I'm interested to compute temperature dependent enthalpy using QE. I
referred Example-04 of the CPV module for the same. However, I guess it
does not have variables such as Tmin or Tmax through which I can give a
temperature range for which I want Enthalpy. Can anyone suggest how I can
And in fact time taken using PAW is more than the US. For instance, the
time taken by the US for a particular calculation was around 15-20 seconds
which is around 1 minute for PAW. Is this normal? Or am I wrong anywhere?
On Thu, Dec 24, 2020 at 12:38 PM Pooja Vyas wrote:
> So far till no
So far till now I have been using ultrasoft pseudopotential for my
calculations and recently for the first time I switched to PAW
pseudopotential. Energy convergence with US pp used to take place within
10-20 iterations while PAW is taking around 60-65 iterations for the same
structure. Can I know
wnload it using wget or curl, or simply
> right click, select visualize source an then select all and copy as usual.
> I am going to remove the header in any case.
>
> Best regards
>
> Pietro
>
>
>
> Sent from Mail <https://go.microsoft.com/fwlink/?LinkId=550986> f
Dear users,
I need to use the given pseudopotential "
https://www.quantum-espresso.org/upf_files/Ca.pbe-spn-kjpaw_psl.1.0.0.UPF;
for Ca but I'm not able to "select all" and copy the pseudopotential file's
content in my pseudo directory.
Somehow I managed to copy but it shows me the error :
Dear users,
I'm trying to run example23 of thermo_pw. But I get the following error:
%%
task # 1
from check_tempdir : error # 1
tmp_dir cannot be opened
Dear users,
I'm trying to run thermo_pw example23. Following is my thermo_control file.
But when I run the calculation, I get the following error:
*ERROR:*
%%
task # 4
from thermo_readin : error #
I referred this information:
https://people.sissa.it/~dalcorso/thermo_pw/user_guide/node9.html
But didn't understand the order of running the three files (scf.in,
ph_control, thermo_control)
On Fri, 21 Aug 2020, 10:12 pm Pooja Vyas, wrote:
> I'm just following the method of example
culations.
> Note that the computation of temperature dependent elastic constant
> requires a lot of computational resources and its implementation is
> still work in progress.
>
> Andrea
>
>
> On Fri, 2020-08-21 at 21:38 +0530, Pooja Vyas wrote:
> > Dear user,
Dear user,
I want to compute elastic constants at various temperatures using
thermo_pw. According to the user guide, I made three input files i.e one
for pw.x (named it scf.in), second file named phonon_control and third file
named thermo_control.
I first made a run using the following command,
The above described error is faced as soon as I choose tmax>800 K.
On Thu, Aug 20, 2020 at 11:41 PM Pooja Vyas wrote:
> Dear users,
> I'm computing example22 of thermo_pw. The default values of tmin and tmax
> are 1 and 800 K respectively. But, if I try computing the same example w
Dear users,
I'm computing example22 of thermo_pw. The default values of tmin and tmax
are 1 and 800 K respectively. But, if I try computing the same example with
T=3000 K, it shows me an error. My input and error are as follows:
*Input:*
#!/bin/sh
# run from directory where this script is
cd
While I try to install thermo_pw, on giving the command "make thermo_pw", I
get following error,
test -d bin || mkdir bin
( cd clib ; make TLDEPS= all || exit 1 )
make[1]: Entering directory '/home/pooja/q-e-qe-6.5/clib'
make[1]: Nothing to be done for 'all'.
make[1]: Leaving directory
; Room 2053
>
> Alice Perry Engineering Building
>
> National University of Ireland Galway
>
> Ireland
> E-mail: v.christhunath...@nuigalway.ie
> Phone: +353 899811181, +91 9600752742
>
>
>
> On Thu, Jul 16, 2020 at 4:25 PM Pooja Vyas wrote:
>
>> The error is due
The error is due to that missing file
On Thu, Jul 16, 2020 at 4:23 PM Pooja Vyas wrote:
> If I'm not wrong, there must be such a file created after scf calculation.
>
> On Thu, Jul 16, 2020 at 4:23 PM Vivek Christhunathan
> wrote:
>
>> Hi Pooja,
>>
>> No, I d
risthunath...@nuigalway.ie
> Phone: +353 899811181, +91 9600752742
>
>
>
> On Thu, Jul 16, 2020 at 4:09 PM Pooja Vyas wrote:
>
>> Is there any file generated with extension .xml in your directory after
>> scf calculation?
>>
>> On Thu, Jul 16, 2020 at 3:59
Is there any file generated with extension .xml in your directory after scf
calculation?
On Thu, Jul 16, 2020 at 3:59 PM Vivek Christhunathan
wrote:
> Hi Paolo,
>
> Did you receive my input and output files?
>
> Kind Regards,
>
> Vivek C
>
>
> __
>
> Vivek
nical Engineering
>
> College of Engineering and Informatics
>
> Room 2053
>
> Alice Perry Engineering Building
>
> National University of Ireland Galway
>
> Ireland
> E-mail: v.christhunath...@nuigalway.ie
> Phone: +353 899811181, +91 9600752742
>
>
>
>
Sometimes, this may happen if there is an issue in reading the pseudo files
from the pseudo directory.
On Thu, Jul 16, 2020 at 11:17 AM Vivek Christhunathan
wrote:
> Hello Everyone,
>
> Greetings!!!
>
> I am trying to do DOS calculation for 2x2x1 supercell of anatase TiO2
> which consist of 48
Please let me know if this is the correct way to get isolated energies or
not. Does input script require any modifications?
Thanks.
On Sat, Jun 27, 2020 at 4:55 PM Pooja Vyas wrote:
> The other way I tried computing isolated energy of Ca and O, is using the
> following separate inputs
put, use sensible values for alat and the
> computation should converge.
>
>
>
> Pietro
>
>
>
> Sent from Mail <https://go.microsoft.com/fwlink/?LinkId=550986> for
> Windows 10
>
>
>
> *From: *Pooja Vyas
> *Sent: *Saturday, June 27, 2020 11:56 AM
> *To: *Q
ase I
> would also chose calculation=’scf’ in
>
>
>
> Regards - Pietro
>
>
>
> Sent from Mail <https://go.microsoft.com/fwlink/?LinkId=550986> for
> Windows 10
>
>
>
> *From: *Pooja Vyas
> *Sent: *Friday, June 26, 2020 8:12 AM
> *To: *Quantum
he program assumes alat units
> and puts the 2 atoms very far apart.
>
>
>
> If you actually wanted compute the two separated atoms specifying
> startingwfc=’random’ in the name list may help. In this case I
> would also chose calculation=’scf’ in
>
>
>
> Regards - Piet
Dear users,
I want to calculate cohesive energy of CaO. I'm using cluster_example/PW
which uses assume_isolated = 'martyna_tuckerman' . Following is my input
script:
#!/bin/sh
for a in 30
do
cat > ${a}.in << EOF
calculation = 'relax'
prefix = "${a}",
pseudo_dir =
Sir, What about old versions of QE?
On Tue, Jun 23, 2020 at 7:09 PM Paolo Giannozzi
wrote:
> QHA is no longer supported
>
> On Tue, Jun 23, 2020 at 3:33 PM Pooja Vyas wrote:
>
>> I now have all the binaries of QE code in bin folder. But QHA module has
>> its own bin fol
run
>
> make install
>
>
>
> Pietro
>
>
>
> Sent from Mail <https://go.microsoft.com/fwlink/?LinkId=550986> for
> Windows 10
>
>
>
> *From: *Pooja Vyas
> *Sent: *Tuesday, June 23, 2020 3:12 PM
> *To: *Quantum ESPRESSO users Forum
> *Subject: *R
on.
>
> Best,
> Hari Paudyal
> Binghamton University, SUNY NY
>
> On Mon, Jun 22, 2020 at 2:22 PM Pooja Vyas wrote:
>
>> Dear users,
>> I even met with an error after the command "make install" which are as
>> follows:
>>
>>
>> cp: cann
Dear users,
When I try to install binaries of QHA module, using ./Compile in QHA
directory, I get the following error,
user@xyz:~/qe-6.5/QHA$ ./Compile
ifort -O3 -c tetra.f
make: ifort: Command not found
make: *** [Makefile:26: tetra.o] Error 127
ifort -O3 -c Debye.f90
make: ifort: Command
not create regular file '/usr/local/bin/cpmd2upf.x': Permission
denied
make: *** [Makefile:273: install] Error 1
On Mon, Jun 22, 2020 at 11:41 PM Pooja Vyas wrote:
> Dear users,
> I'm trying to install QE-6.5, but I met with the following error which
> appears multiple times while giving 'mak
Dear users,
I'm trying to install QE-6.5, but I met with the following error which
appears multiple times while giving 'make all' command..Can anyone suggest
how do I install and compile perfectly without this error?
f951: Warning: Nonexistent include directory ‘../include/’
atest version of the file from git :
> https://github.com/dalcorso/thermo_pw/blob/master/lib/voigt.f90
> cheers
>
> On 6/18/20 8:54 AM, Pooja Vyas wrote:
> > Dear users,
> > I'm trying to install thermo_pw with qe-6.5. All steps of installation
> > are done but at last
Dear users,
I'm trying to install thermo_pw with qe-6.5. All steps of installation are
done but at last when I give the command 'make' in thermo_pw directory, I
face the following error:
( cd lib ; make all || exit 1 )
make[1]: Entering directory '/home/pooja/qe-6.5/thermo_pw/lib'
mpif90 -O3 -g
Dear users,
I want to compute MSD of CaO using QHA module for expanded lattice constant
=10.2174 a.u (9.1334 a.u being equlilibrium lattice constant). But I face
some error and my MSD is not generated. Attached file has the error faced
during calculation.
Any kind of help to solve the error is
ell or atomic positions, etc...
>
> Bests,
>
> Lorenzo
> On 27/05/20 08:32, Pooja Vyas wrote:
>
> Dear users,
> Attached file is 6.1141.dyn3. But couldn't find any error.
>
> On Wed, May 27, 2020 at 11:56 AM Paolo Giannozzi
> wrote:
>
>> On Wed, May 27, 202
Dear users,
Attached file is 6.1141.dyn3. But couldn't find any error.
On Wed, May 27, 2020 at 11:56 AM Paolo Giannozzi
wrote:
> On Wed, May 27, 2020 at 7:19 AM Pooja Vyas wrote:
>
>> At line 273 of file io_dyn_mat_old.f90 (unit = 1, file = '6.1141.dyn3')
>> Fortran runti
Dear users,
I'm doing phonon calculation for CaO with following input script:
#!/bin/sh
for a in 6.1141
do
for NK in 11
do
cat > ${a}.in << EOF
calculation = 'scf',
prefix = '${a}'
tprnfor=.true.
tstress=.true.
verbosity='high'
outdir = '/home/user/qha1/'
pseudo_dir
Dear users,
I'm doing phonon calculation for CaO with following input script:
#!/bin/sh
for a in 6.1141
do
for NK in 11
do
cat > ${a}.in << EOF
calculation = 'scf',
prefix = '${a}'
tprnfor=.true.
tstress=.true.
verbosity='high'
outdir = '/home/user/qha1/'
pseudo_dir
Dear users,
I'm using QHA module to compute mean square displacement. But I face some
error as shown in the following (6.4365.out) file. How can I solve this
error? Any kind of help would be appreciated.
Thanks.
___
Quantum ESPRESSO is supported by MaX
Following is my input file:
On Wed, Mar 18, 2020 at 12:54 PM Pooja Vyas
wrote:
> Respected Sir,
> How do I correct this error?
>
> On Wed, Mar 18, 2020 at 12:52 PM Paolo Giannozzi
> wrote:
>
>> On Wed, Mar 18, 2020 at 5:28 AM Pooja Vyas
>> wrote:
>>
&g
Respected Sir,
How do I correct this error?
On Wed, Mar 18, 2020 at 12:52 PM Paolo Giannozzi
wrote:
> On Wed, Mar 18, 2020 at 5:28 AM Pooja Vyas
> wrote:
>
>
>> At line 48 of file phonon_dos.f (unit = 5, file = 'stdin')
>> Fortran runtime error: Bad real number
No such errors appear while running the sample examples given in the
module. Error appears only when I run my script (which is similar to
examples script other than the input parameters).
On Wed, Mar 18, 2020 at 9:57 AM Pooja Vyas
wrote:
> I'm using QHA module to calculate mean squ
I'm using QHA module to calculate mean square displacement, but
unfortunately I get following errors in my output:
** input tetrahedra for BZ-integration **
6 3 12
0.00 0.00 0.00
0.75 0.75 0.00
1.00 0.50 0.00
0.50 0.50
Dear users,
Please find the attached input files which I want to run using thermo_pw.
After making the three input files, I tried running the file using the
command:
"mpirun -np 8 -machinefile h1 /apps/codes/qe/6.4/bin/thermo_pw.x <
cao.mur_lc_t.in > cao.mur_lc_t.out"
Doing this, the following
Dear users,
I want to calculate phonon dos for different lattice constants at different
temperatures using thermo_pw module of QE. Following is my input:
_thermo
what='mur_lc_t',
lmurn=TRUE
nq1_d=128, nq2_d=128, nq3_d=128
ngeo=7
step_ngeo=0.5
tmin=1
tmax=800
deltat=3.
/
calculation = 'scf',
I want to run my QE file parallely on 3 nodes (node1, node2 and node3).
Then how should I make hostfile?
Normally I use one node, so my hostfile has information about only node1.
How to make single hostfile for all 3 nodes? Or do I need separate
hostfiles?
I even tried reducing my k-points from 11*11*11 to 3*3*3. but still the run
gets terminated with signal 9 error.
On Mon, Feb 3, 2020 at 12:55 PM Pooja Vyas
wrote:
> Respected sir,
> I don't have any idea about the time limit which you are talking about. Is
> it any parameter of the
batch queue system, or by your operating system.
>
> Paolo
>
> On Mon, Feb 3, 2020 at 5:32 AM Pooja Vyas
> wrote:
>
>> Respected sir,
>> Is there any default value of time after which the run can terminate by
>> itself?
>>
>> On Mon, Feb 3, 2020 at 3
Respected sir,
Is there any default value of time after which the run can terminate by
itself?
On Mon, Feb 3, 2020 at 3:29 AM Paolo Giannozzi
wrote:
> On Sat, Feb 1, 2020 at 11:12 AM Pooja Vyas
> wrote:
>
> total cpu time spent up to now is72841.4 secs
>> [...
While computing energy of CaO with 216 atoms, the run gets terminated by
itself after 6 iterations with the following message,
iteration # 6 ecut= 100.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.13E-07, avg # of iterations = 3.0
negative rho
it. I
>> believe extending lattice parameter 2X2X2 generate a 36 atom supercell.
>> HTH
>> Manu
>> (McMaster University)
>>
>> On Sat, Jan 18, 2020 at 12:38 AM Pooja Vyas
>> wrote:
>>
>>> Respected sir/madam,
>>> Referring a
Respected sir/madam,
Referring a paper on calculation of energy with vacancy in CaO, I want to
re-calculate the energy with the same number of atoms used in the paper.
They have 36 atoms in their supercell, 3 x 3 x 2 monk horst pack grid. From
this information, is it possible to know what could be
e second one.You should try to see if multiplying -107.10 by 64/2
> improve the comparison
>
> L.
>
> On 16/01/2020 06:23, Pooja Vyas wrote:
>
> Initially I had run my input script with ecut=100Ry and k-points= 11 11 11
> 1 1 1. At that time my energy was -107.10Ry
Initially I had run my input script with ecut=100Ry and k-points= 11 11 11
1 1 1. At that time my energy was -107.10Ry. During this run, I had
specified only two atomic positions (Ca: 0 0 0, O: 0.5 0.5 0.5)
For the same system but with ecut=60Ry and k-points= 3 3 3 1 1 1 the
calculated energy was
The process gets terminated by itself. May be due to long time it takes.
Can it be because of large cutoff and large kpoints?
On Thu, 9 Jan 2020, 5:44 pm Paolo Giannozzi, wrote:
> On Thu, Jan 9, 2020 at 10:45 AM Pooja Vyas
> wrote:
>
> But the iteration does not start and the
ation will run faster.
>
> Best regards,
> Tone Kokalj
> --
> Jožef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
> (tel: +386-1-477-3523 // fax: +386-1-251-9385)
>
>
> On Thu, 2020-01-09 at 15:13 +0530, Pooja Vyas wrote:
> > Following is my input file:
>
Following is my input file:
calculation = 'scf',
prefix = '9.1334'
tstress= .true.
tprnfor= .true.
outdir = '/home/user/cao.oct/'
pseudo_dir = '/home/user/cao.oct/pseudo/'
/
ibrav = 0,
celldm(1)=9.1334,
nat = 64,
ntyp = 2,
ecutwfc = 100,
/
;CELL_PARAMETERS (angstrom)"
>
> to
>
> "CELL_PARAMETERS (alat)"
>
>
> HTH,
>
> Laurent
>
> On 08/01/2020 12:57, Pooja Vyas wrote:
>
> Following is my input file.
Following is my input file. Since ibrav=0, I removed celldm and gave a run,
but I face the following error:
%%
task # 0
from cdiaghg : error # 618
S matrix not positive definite
I want to calculate energy due to vacancy. I opened the following input
file in x-crysden.
calculation = 'scf',
prefix = '9.1334'
tstress= .true.
tprnfor= .true.
outdir = '/home/user/cao.oct/'
pseudo_dir = '/home/user/cao.oct/pseudo/'
/
ibrav = 2,
celldm(1) = 9.1334,
nat = 2,
ntyp = 2,
ecutwfc
I want to calculate energy due to vacancy. I opened the following input
file in x-crysden.
calculation = 'scf',
prefix = '9.1334'
tstress= .true.
tprnfor= .true.
outdir = '/home/user/cao.oct/'
pseudo_dir = '/home/user/cao.oct/pseudo/'
/
ibrav = 2,
celldm(1) = 9.1334,
nat = 2,
ntyp = 2,
ecutwfc
Respected Sir/Madam,
I want to calculate the energy due to vacancy in CaO. I need to create a
supercell. So for that, don't I need all the above atomic positions of CaO
in input file? Are only two atomic positions (0,0,0) and (0.5,0.5,0.5)
enough? If yes, how can I create vacancy with just two
Ca 1.0 0.0 1.0
O 1.0 0.5 1.0
Ca 1.0 1.0 0.0
O 1.0 1.0 0.5
Ca 1.0 1.0 1.0
So, don't I have to include all this atomic positions while calculating
energy due to vacancy?
On Wed, Dec 25, 2019 at 11:31 AM Pooja Vyas
wrote:
> For instance, I tried calculation for Si-Ge alloy with the follow
lysis SCT
>> VITO NV | Boeretang 200 | 2400 Mol
>> Phone:+32(0)14335263 Mobile:+32(0)492182073
>>
>> willem.offerm...@vito.be
>>
>>
>> On 17 Dec 2019, at 11:25, Pooja Vyas wrote:
>>
>> Is there any other forum available where discussions rega
tion to error messages by yourself before
>> asking people, because what you learn if you “try to solve” is priceless
>> if compared to what you learn if you “ask to solve”. In this respect,
>> Quantum-ESPRESSO is an exceptional lab to make experience, since
>> especially (but no
If there are more than 100 or 150 atoms in a supercell, how to find atomic
positions of each?
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How to compute energy by creating vacancy in crystal?
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o make experience, since
> especially (but not only) for the easiest tasks (such as build the band
> structure of
> simple solids) many error messages are self-explanatory and user-friendly!
> ;-)
>
> Giovanni
>
>
>
> On 17 Dec 2019, at 10:25, Pooja Vyas
Following is my input file. I obtained the atomic position using X-CrysDen.
But when I run the file it shows me an error message.
Input file:
calculation = 'scf',
prefix = '9.1334'
tstress= .true.
tprnfor= .true.
outdir = '/home/userpooja/cao.oct/'
pseudo_dir =
Can I get a documentation of the physical meaning (what is the physics
behind them) of all the parameters used in Quantum Espresso input file such
as k-points and all. Also can i get documentation on how QE and also DFT
actually works? actually want to know the physics behind it. what are the
What does smearing and degauss actually mean? between what values shall I
choose degauss value for Aluminium? Can I know a range of values?
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What value of degauss should I choose for scf calculation of Aluminium?
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