[QE-users] average.x input file

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

[QE-users] Thermodynamic Study

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

[QE-users] Local charge

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

[QE-users] QEGPU Problem

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 ___ users mailing list users@lists.quantum

[QE-users] QEGPU Problem

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 ___ users mailing

[QE-users] PP.x page not found

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 ___ users mailing list users@lists.quantum

[QE-users] execute problem

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

[Pw_forum] PAW pseudo for vanadium

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 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org

[Pw_forum] supercell band structure

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

Re: [Pw_forum] 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 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

[Pw_forum] vc-relax

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 ? Thanks___ Pw_forum mailing list Pw_forum@pwscf.org

[Pw_forum] degauss opt

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

[Pw_forum] kpoint and degauss opt

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 ?___ Pw_forum mailing list Pw_forum@pwscf.org

[Pw_forum] PAW Pseudo for Mn

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 (?zahra ghasemi majd? ?

[Pw_forum] Fwd: PAW pseudo for Mn

-Original Message- From: "mohammadreza hosseini" <mhr.hosse...@modares.ac.ir> To: "mohammadreza hosseini" <mhr.hosse...@modares.ac.ir> 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 ?

Re: [Pw_forum] Pw_forum Digest, Vol 113, Issue 23

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

[Pw_forum] Error in routine diropn

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

[Pw_forum] Order of optimization parameters

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___ Pw_forum mailing

Re: [Pw_forum] Pw_forum Digest, Vol 109, Issue 29

but you have to explicitly set the XC functional you want via the input parameter "input_dft" Paolo On Sat, Aug 27, 2016 at 10:05 AM, mohammadreza hosseini < mhr.hosse...@modares.ac.ir [mailto:mhr.hosseini%40modares.ac.ir]> wrote: > Dear paolo > > The igcx error was happened

[Pw_forum] error messege igcx

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.___ Pw_forum mailing list

[Pw_forum] Error has not been solved

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___ Pw_forum mailing list Pw_forum@pwscf.org

[Pw_forum] error messege igcx

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