Re: [Pw_forum] Clarification on idir and awin in average.f90

Dear Giovanni Cantele, Thank you once again. Also, there seems to be a typo in the example for workfunctions in PP/examples. The example states that the workfunction calculation is for Al100. However, its idir is set to 3. I think it should be Al001 instead. Lastly, I will check the units and put

[Pw_forum] Hybrid XC Functional

Dear all QE users and developers, I want to run my simulations using hybrid functional however, I don't know how to specify it in my input file. Any help would be thoroughly appreciated. Best, Amir M. Mofrad University of Missouri ___ Pw_forum

Re: [Pw_forum] What are the return vaules of quantum espresso under different circumstaces

Currently, 255, at least for PWscf: ! SUBROUTINE run_pwscf ( exit_status ) ! ! ! ... Run an instance of the Plane Wave Self-Consistent Field

[Pw_forum] What are the return vaules of quantum espresso under different circumstaces

Dear all, I want to write a script that would automatically restart a job if maximum time limit has reached for that I need to now what is value returned to the operating system by pw.x once the time limit has exceeded. Thanks, Sayan -- This message has been scanned for viruses and dangerous

[Pw_forum] patches for configure script

Hello developers, Here are a some more patches, for the configure script. David Strubbe MIT There is simply a mistaken comment in configure.ac. --- install/configure.ac.orig 2016-04-21 13:55:47.0 -0400 +++ install/configure.ac2016-04-21 13:56:05.0 -0400 @@ -36,7 +36,7

Re: [Pw_forum] gipaw.x

Thanks you. I will look into this examples Manuel 2016-05-13 8:28 GMT-03:00 Davide Ceresoli : > Dear Manuel, > you can find info, examples and postprocessing > options at: http://www.cecam.org/workshop-0-868.html > > Best, > D. > > On 05/12/2016 09:14 PM, Manuel

Re: [Pw_forum] Phonon calculations for functionalized frequencies.

Dear Gangotri Dey > "Error in routine phq_readin (1): > no elec. field with metals" You are probably using occupations=smearing in your pw.x calculations. If I remember well, the ph.x code stops and complains because it is not able to perform IR and Raman calculations on what could be

[Pw_forum] about convergence issue for Iridium

Dear All, Recently I am working on Iridium based sample(CaIrO3).But the problem is about convergence issue.It is taking 100 iteration by default .so obviously it is wrong.I am using Full Relativistic Pseudopotential for Ir.I have tried with different mixing bita from .1 to .7 but the problems

Re: [Pw_forum] bilayer graphene band structure

> On 17 May 2016, at 19:28, rojib raj wrote: > > dear altruists, > while finding band structure for bilayer graphene, I used "ibrav=4" > now can somebody tell me why we use the value of ibrav =4 ??? > I think this value indicates 3D structure of graphene which is actually

Re: [Pw_forum] Clarification on idir and awin in average.f90

> On 18 May 2016, at 09:54, Dae Kwang Jun wrote: > > Dear all, > > I would like to make sure whether I am using these parameters correctly. I > know that idir is the fixed index which defines the planes of the planar > average. I also know that awin is the size of the

[Pw_forum] Clarification on idir and awin in average.f90

Dear all, I would like to make sure whether I am using these parameters correctly. I know that idir is the fixed index which defines the planes of the planar average. I also know that awin is the size of the window for macroscopic averages. However, I do not quite understand what is meant by