Dear QE users
I have a problem with the executions problem. The QE pw.x prints onle the first
part of output and the remaining of the output is empty. This happens for some
inputs and not for all. who can help me in this regard ?
Mohammadreza Hosseini
Tarbiat modares university
Iran
Dear users
I am searching for pp.x input description. google can find this but the page is
written not found. Is there anybody help me to find this ?
Mohammadreza Hosseini
Tarbiat Modares university, Iran
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Dear Users
I am working with QE accelerated GPU. I am going to set the number of processor
and other computational setting. Is it possible help me how I can run on QEGPU ?
Mohammadreza Hosseini
Tarbiat modares university, Iran
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Dear Users
I am working with QE-GPU but I am not familiar with how I set the number of GPU
cores. Our system is Tesla K80 . Help me please .
Mohammadreza Hosseini
tarbiat modraes university, Iran
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Dear All
I need to compute local charge of atoms in my unit cell. As I checked, the
output of SCF provides local charge with the corresponding magnetization. The
numbers are confusing. How can I compute the local charge?
M.R.Hosseini
Tarbiat Modares University, Department of Chemistry, Iran
Dear QE Users
I am going to compute and study thermodynamic quantities such as enthalpy,
Gibbs free energy , entropy and etc. Hoe can I perform using Quantum Espresso ?
I have checked an enthalpy is printed in output of VC-relax. Can I consider
this as formation enthalpy ?
Mohammadreza
Dear all
I am studding electronic and magnetic properties of SnO2 clusters. I have
performed relax calculations and now i am doing SCF job using espresso
v.5.1. In the scf calculations i get this error :
Error in routine set_dft_from_name (1):
conflicting values for igcx
I have searched
Dear giannozzi
I studied your message about my error " conflicting igcx value " but i
could not see this part at my pseudo file. What variables are conflicting
exactly ?
Best
mohammadreza___
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Dear paolo
The igcx error was happened during SCF calculations while the relax
computation was done with same pseudopotentials and if the error was related
to different Functionals the relax could not have done too.___
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s misleading and should be better formulated, but it is a
well known error. You are using pseudopotentials generated with different
XC functionals (PBE and PBESOL). You can do this, but you have to
explicitly set the XC functional you want via the input parameter
"input_dft"
Paolo
O
Dear all
I am starting calculations about a novel structure. What is the order and
priority of parameter optimization? (kpoin, ecut , lattice parameters or
) Should these parameters optimize by scf or relax ?
Best
mohammadreza___
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Dear All
I performed relax calculations on a nanotube finally after obtain final
coordinates i see below error. What is the problem? Are these final
coordinates reliable ? Or I should change something.
""
lsda relaxati
Dear all
I need PAW pseudopotential for Mn . unfortunately, There is not this type
for Mn in web site. how can I obtain this ?
-Original Message-
From: pw_forum-requ...@pwscf.org
To: pw_forum@pwscf.org
Date: Sat, 24 Dec 2016 12:00:02 +0100
Subject: Pw_forum Digest, Vol 113, Issue 23
Se
-Original Message-
From: "mohammadreza hosseini"
To: "mohammadreza hosseini"
Date: Tue, 27 Dec 2016 12:57:15 +0330
Subject: PAW pseudo for Mn
Dear All
I need PAW pseudo for Mn. How can I obtain it ?
-Original Message-
From: "mohammadreza hosseini"
quantum dot whith size 20*20*20
> nano meter .I'm going to change to not bulk calculation .But only
> the quantum dot calculation (ali mehdizadeh)
>2. Another problem with bands.x "reading band namelist"
> (Imam Setiawan)
> 3. vdW + spin-orbit (?z
Dear all
I am going to optimize the kpoint grid and degauss simultaneously . I dont
know the order and procedure tell me about that ? How can I choose finle
kpoint and degauss ?___
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Dear all
I am performing optimization of degauss for a MOF structure. As I decrease
degauss, The total energy increases. What is the problem?
Is it possible describe how to obtain proper number for degauss?
Best
-Original Message-
From: pw_forum-requ...@pwscf.org
To: pw_forum@pwscf.org
Dear All
I am going to perform vc-relax calculations on MOF's. Is it possible to
describe the algorithm of vc-relax in quantum espresso? does volume change
during vc-relax ?
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Dear All
I am calculating the band structure of phagraphyne. First we computed for
primitive unit cell and then for the 2X2 supercell. Although the bulk structure
is same the band structure is different. What is the problem ? Should
parameters be optimized again for supercell?
Mohammadreza
From: Mohammadreza Hosseini
Sent: Sunday, May 14, 2017 1:43 AM
To: pw_forum@pwscf.org
Subject: Re: Pw_forum Digest, Vol 118, Issue 12
Dear All
I am calculating the band structure of phagraphyne. First we computed for
primitive unit cell and then for
Dear All
I am searching PAW pseudo for Vanadium. I could not find in the pseudopotential
page in QE page. How can I find this ?
Mohammadreza Hosseini
Tarbiat Modares university Iran
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Dear users
I am going to compute work-function for a carbon based 2-D material. As
provided in QE package, PP section, we need to perform calculation using
average.x utility. The input file is available but the details about the shown
numbers are missed. Can anyone help us set the proper input
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