Dear All,
i use Sm.pbe-spdn-rrkjus_psl.1.0.0.UPF, downloaded from QE web page, for my
system which contains Sm atoms.
the electronic configuration of Sm contains f orbitals and the
configuration is
*1s2 | 2s2 2p6 | 3s2 3p6 3d10 | 4s2 4p6 4d10 5s2 5p6 4f6 6s2*
when gone through this potential
Dear Users,
i am using Sm.pbe-spdn-rrkjus_psl.1.0.0.UPF for my system which contains Sm
atoms.
the electronic configuration of Sm contains f orbitals and the
configuration is
*1s2 | 2s2 2p6 | 3s2 3p6 3d10 | 4s2 4p6 4d10 5s2 5p6 4f6 6s2*
when gone through this potential file i could see
Dear QE Users,
i like to use USPP for my system. but for some element i do not find proper
PP in QE web page.
for example i want to study Mn effects in MoS2 layers for this my PP
selection is
Mo : Mo.pbe-spn-rrkjus_psl.0.2.UPF
S : S.pbe-n-rrkjus_psl.0.1.UPF
Mn : Mn.pbe-sp-van.UPF
Hi Tone Kokalj. I am using Fedora 25 64 bit version in my i3 core Dell
laptop.
Looking forward to your further mails
thanks
-
Muthu V
IGCAR
Kalpakkam
India
-
On Thu, Mar 9, 2017 at 7:16 AM, Muthu V wrote:
> Dear Tone Kokalj
> Tha
-6.0
GUIB engine : /home/pearl/qe-6.0/pwgui-6.0/lib/Guib-0.5.1
[pearl@localhost pwgui-6.0]$
so to resolve this problem my guess is that i have to set enviro such that
itk should named as Itk, but i do not how to do in case this is correct
reaso
PW.X /home/pearl/qe-6.0/PWgui-6.0/modules/pw/pw.tcl}"
invoked from within
".gUI0_toolbarnew.0 invoke"
("uplevel" body line 1)
invoked from within
"uplevel #0 [list $w invoke]"
(procedure "tk::ButtonUp" line 22)
invoked from within
"
PW.X /home/pearl/qe-6.0/PWgui-6.0/modules/pw/pw.tcl}"
invoked from within
".gUI0_toolbarnew.0 invoke"
("uplevel" body line 1)
invoked from within
"uplevel #0 [list $w invoke]"
(procedure "tk::ButtonUp" line 22)
invoked from within
"
On Wed, Feb 22, 2017 at 12:00 PM, wrote:
> Subject: Re: [Pw_forum] Understanding the calculation
Hi
Yes you have update the optimized atomic coordinates and cell parameters in
scf.in. here you can do it as follows
open output file of relaxation process in any text editor then go to the
line
Fi
will give the same issue you are facing
now (next one is pwcond-5.4.0.tar.gz)
now uncompress pwcond-5.4.0.tar.gz and hit make all. QE will stop at
neb-5.4.0.tar.gz
So solution is extract the *tar.gz packages by yourself and try to install
-
Muthu V
Sri Paramaka
ll as raman
intensity
for my system. can any one help in this regard ?
Thank you
==
Muthu V
Sri Paramakalyani Colege
Alwarkurichi
==
___
Pw_
0.19473 0.80527 0.5
O0.80527 0.19473 0.5
my second question is
2) why QE is not giving correct atomic position if i use crystal_sg option ?
cay anyone help me in this regard. with this mail i have enclosed the
output file for the given inpu
calculation QE taking celldim(i) as ( though the relaxed
celldm are different) celldm(1)= 5.973424, celldm(3)= 3.889592
Why this scf is done with optimized atomic coordinate and old celldm(i)s ?
what is the physics behind such a run?
Thank you
-
Muthu V
Sri Paramakalyani
(k(2,n)-k(2,n-1))**2 + &
>(k(3,n)-k(3,n-1))**2 )
>
> kx(n) = kx(n-1) + dxmod
>
> HTH,
> Duc-Long
>
> --
> Duc-Long Nguyen
> Graduate Student, Molecular Science and Technology Program, TIGP
> Institute of A
lling: IEEE_DENORMAL done*
how to solve this floating point error
thank you
*--*
*Muthu V*
*Sri Paramakalyani College*
*Alwarkurichi, India--*
___
Pw_forum mailing list
Pw_forum@pwscf.org
86660 1.8660 1.8660 3.2802).
and the meaning of1.0 1.0 0.0 K_POINT in run_example file ( used in
band calculation)
Thank you
----
*Muthu V*
*Sri Paramakalyani College*
*Alwarkurichi*
*India*
___
Pw_
using yum extender and their respective
version is 4.0.3 and 4.0.1. i am using fedora 23
thank you
*---*
*Muthu V*
*Sri Paramakalyani College*
*Alwarkurichi*
[pearl@localhost PWgui-5.4.0]$ ./pwgui
ntain the symmetry.
Thank you
*--*
*Muthu V*
*Sri Paramakalyani College*
*Alwarkurichi*
*India--*
rut-011.vesta
Description: Binary data
___
Pw_forum mailing list
Pw_forum@pwsc
? why such error occurs even
though proper lib is available?
any suggestion will be appreciated.
*---*
*Muthu V*
*Sri Paramakalyani College*
*India---*
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
Dear All
I am trying to run Pwgui-5.3.0 in fedora 23(64 bit) OS. my system spec are
Intel Core duo with 4Gb ram. when i hit
./pwgui
with PWgui-5.3.0 folder i am getting the following error meassage
I checked installed packages and i already have itk itcl and tk tcl in the
following path
/usr/lib64
With this email i have enclosed the script file i have used. How to reslove
this problem?
Thank you
*-----*
*Muthu V *
*Madurai Kamaraj University Madurai Tamil
NaduIndia-*
si
De
Dear All
I like to do specific capacitance analysis to support some experimental
results with theoretical calculation. is it possible with DFT simulation,
if yes then how to do using QE
thank you in advance
*
*Muthu.V Madurai Kamaraj Universit**y*
Dear Users
I did not use "wf_collect" option in scf run and now i have four wf file(
I used four core processor). is it possible to combine them into single
file by doing any other run?
Thank you
**Muthu.V*
*Project Fellow Madurai Kamaraj Universit**y*
*
Hello Isaac
you can use ev.x to do birch-muruganan fit and using this you can find bulk
modulus value
*
*Muthu.V?Project Fellow? Madurai Kamaraj Universit**y*
*
-- next part --
An HTML attachment was scrub
Dear QE'ians
recently i installed QE-5.1 in my PC. everything went fine. i successfully
got o/p for si run_example file which is in espresso/PP/examples/example01/
folder.
i changed celldm(1) for si to A,B,C and cosAB, cosAC, cosBC values. as
celldm(1) =10.2 so A = 5.3976=B=C and cosAB=cosBC=cos
Dear QE users
I tried to install QE-5.0.3 using ifort and icc compliers. the following is
message printed during compilation
*slave2 at slave2:~/espresso-5.0.3$ ./configure F77=ifort F90=ifort
MPIF90=ifort CC=icc BLAS_LIBS="/opt/intel/mkl/lib/intel64/"
LAPACK_LIBS="/opt/intel/mkl/lib/intel64/
/op
Dear users
usually i install QE by installing FFTW lib and Fortran complier.
everything goes fine with serial and parallel installation of QE.
but i heard that using intel C++, fortran (ifort, icc ) compliers for
intel core(i am using intel i5 core) improves performance so i decided to
install a
Dr. Siddheshwar chopra
you can use unit cell of graphene for SC modeling. view UC in xceysden then
hit shift+n. in upcoming pup up window you can design SC.
other software supporting such designing are Avogadro, VESTA
*
*Muthu.V ?Project FellowDept. of Theoreti
Hello ZAARI
I am also face the same problem in calculation el-ph coupling constant for
Hesuler systems
i tried in the following ways ( though problem still remain anyway for your
system one may solve this problem)
1. check whether your getting -ve frequency in ph.x run
2. increse k point grid in
Dear all QE users
thank you Dr. Axel Kohlmeyer for your valuable hint and
suggestions. after your reply in pw forum I checked bit configuration of
Operating system in my 3 pcs. out of three , two were in 64bit and one was
in 32bit. so i changed 32bit to 64bit.
After this again
Dear all
I have constructed Beowulf type cluster with 3PCs ( i5 processor ) . I
tried to run SCF calculation for graphene with the following comment
*mpirun --hostfile /home/physics/hosts -np 12
/home/physics/espresso-5.0.1/bin/pw.x -npool 12
http://grap.pw.in> > grap.pw.out*
but i received
Dear All
i thank Ari P Seitsonen, xirainbow, Paolo Giannozzi for your kind reply.
i did same calculation with Ecut = 100Ry and 8x8x8 k-point mesh. but i got
the same result as previous.so my convergence test seems to be correct.
As Paolo mentioned i expanded 3 units in each direction i retrieved
Dear all
I want to study H hydrogen uptake in SrTiO3 (STO). i did preliminary
convergence test for STO and added atomic Hydrogen to STO Unit cell and
then carried out variable volume relaxation.* below i attached Xcrysden
view of input file and Output file*. i do not know why the basic structure
Dear QE'ians
i drawn charge density plot using .xsf (for charge density) file. i have
two questions regarding plotting with xcrysden
1. xcrysden do well. but i want to display atom only at the interested
point in crystal not all atoms in whole crystal. i do not have crystal.xx
package and i
Dear QE users
i have run band structure calculation for Si unit cell and 2x2x2
super-cell. as far as i know the both band structure should be same since
2x2x2 super-cell is = simply repeating unit cell in space twice all
direction.
but here i have different band structures and do not know why th
Dear QE users
i want to create supercell of Si and iO2 from their unitcell. i searched
and there are some topics on this issue in this forum
*Tone Kokalj* tone.kokalj at ijs.si
*Wed Mar 21 11:24:27 CET 2012*
nut it still not working for both Si and TiO2. can anyone help in this
regard. ie how t
Dear QE Users
i plane to calculate magnetic moment for SrTiO3 and TiO2. but i don?t
know how to do this. i searched it qe forum and after that i tried to scf
run for TiO2 system without and with magnetic field. but i don?t know
whether this is correct or
can you help me in this reg., ie wher
hello
JdGa The Pro
i can you send your input file
*_*
*Muthu.VMadurai Kamaraj University__*
-- next part --
An HTML attachment was scrubbed...
URL:
http://pwscf.org/pipermail/pw_forum/attachments/20131113/a3533862/attachm
thank you Bramha Pandy for your suggestion .
*_
**
Muthu.V
Madurai Kamaraj University
__
*
**
-- next part --
An HTML attachment was scrubbed...
URL:
http://pwscf.org/pipermail/pw_forum/attachments/20131018/3d7c7ef8/attachmen
Dear QE Friends
This question may be irritating ( i apology for it if it is so). in usually
band structure calculation i get it without any problem. but in the band
diagram i do not see the k vector symbols like X,M,G(Gamma) in x axis and
in y axis it do not have any label except numbers to repres
Dear QE Friends
i did some calculations on phonon dispersion spectrum for tio2. while i was
gone through q2r.out file i noticed that
*reading force constants from file rutile.dynG1 *sentence and gone back to
rutile.dynG1 file. but i found it is doubt to understand without any basic
idea about it.
Deal QE Users
I have the following Pseudo Potential files for Ti. in all file what i
observed is
Suggested minimum cutoff for wavefunctions : 0 Ry
Suggested minimum cutoff for charge density: 0 Ry
why these values are zero?
then for calculation what value for wfc and rho is reliable? (i
Hi everyone
currently i am using PWgui - 5.0.2 software. in this i can not run BANDS.X
and DOS.X.
if i make BANDS.X ( and DOS.X) file the all option n RUN menu are inactive.
i do not know how to make these active
How to make these options active?
Thank you
*_
**
Muthu.V
I am Muthu.v. I'm new to quantum espresso and currently try to use full
utility of PWgui-5.0.2. i have installed espresso-5.0.1 in Ubuntu.
But in PWgui- 5.0.2 i can not run Band.x and Dos.x. while i open new Pw.x
file all options in PWgui are active but if i open either Bands.x or Dos.x
the RUN o
i use espresso- 5.0.1 with aid of PWGUI-5.0.2 software. in this package i
can run PW.X files. but if I try for other format( NEB.X BANDS.X and
DOS.X). the RUN menu is not active so that I couldn't run these formats for
my system.
*(*
for example consider in BAND.X window
In the* VIEW* men
i use espresso- 5.0.1 with aid of PWGUI-5.0.2 software. in this package i
can run PW.X files. but if I try for other format( NEB.X BANDS.X and
DOS.X). the RUN menu is not active so that I couldn't run these formats for
my system.
*(*
for example consider in BAND.X window
In the* VIEW* men
45 matches
Mail list logo
