Re: [Pw_forum] Charge accumulation and depletion

Hello Mattioli,I tried the second case to calculate the charge accumulation and depletion. Now I have some concerns:1) You said the spilling parameter has to be the same in all systems, in my case this is what I got:system A : spilling parameter=0.0031system B : spilling parameter=0.0021interfac

Re: [Pw_forum] SCF_ERROR

Dear Amir, Change the 'ntyp = 3', you have three types of atom in your structure, namely, Al, Si and O. Regards, - Original Message - From: "Amir Mehdi Mofrad (MU-Student)" To: "PWSCF Forum" Sent: Friday, December 11, 2015 10:49:51 AM Subject: [Pw_forum] SCF_ERROR Dear all, I w

Re: [Pw_forum] SCF_ERROR

Oh yeah, totally forgot that part. Thanks Amir M. Mofrad University of Missouri From: pw_forum-boun...@pwscf.org on behalf of SAHIDA KURESHI Sent: Friday, December 11, 2015 12:53 PM To: PWSCF Forum Subject: Re: [Pw_forum] SCF_ERROR Dear Amir, Change

[Pw_forum] SCF_ERROR

Dear all, I want to run an SCF calculation ( which I have done a lot before) but today I got the following error which I have never encountered. I put both the error and my input files. Any help would be thoroughly appreciated. Error: task # 0 from read_cards : error # 7

Re: [Pw_forum] Issue with LO-TO splitting

Dear Paolo Thank you. I still have problem with the LO-TO Splitting. Pls check my output. Diagonalizing the dynamical matrix q = (0.0 0.0 0.0 ) ** omega( 1) = 1.190970

Re: [Pw_forum] Issue with LO-TO splitting

On Fri, Dec 11, 2015 at 2:55 PM, lateef mustapha wrote: espil=.true., > "espil" ? P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ Pw_f

[Pw_forum] Issue with LO-TO splitting

Dear comrade QE users I intended to calculate the phonon dispersion curve for cBN as a prelude to other materials. I have included the epsil = .true. and trans = .true. in my input to obtain the LO-TO splitting and dielectric tensor. I kept getting the error as shown. Any assistance will be app

Re: [Pw_forum] what is "mpiifort"?

It is the name of the mpi wrapper for the intel ifort compiler in the intel mpi implementation. If you do not have intel mpi and intel fortran, you usually do not have it. kinds regards On Friday, December 11, 2015 01:27:28 PM Mahdi Faghih nasiri wrote: > Dear all, > > I am a user of Quantum E

[Pw_forum] what is "mpiifort"?

Dear all, I am a user of Quantum ESPRESSO. I saw somebody use "MPIF90=mpiifort" for compiling QE. what is "mpiifort"? I didn't see it in any version of Intel Packages. With Thanks & Regards, Mahdi ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwsc

Re: [Pw_forum] Z-valence in pseudopotentail

It depends on which electrons are in valence. The PP with 11 electrons has only the 5d 6s, the PP with 19 has also the 5s and 5p, and the one with 33 electrons has also the 4f. You can find detailed explanations in Computational Material Science 95, 337 (2014) HTH, Andrea On Fri, 2015-12-11

Re: [Pw_forum] add vacuum

I am using 2Dxy is it the choice for fixing only zz coordinate? On Friday, December 11, 2015 1:46 AM, Pascal Boulet wrote: Hello, you can relax the cell in the directions of the slab using keyword cell_do_free. HTHPascal Le 11 déc. 2015 à 09:33, Jaret Qi a écrit : Hello QE users,I n

Re: [Pw_forum] add vacuum

is your system a free-standing thin film or aims at representing a surface ? in the former case you need to relax (only in the xy plane), in the latter the in-plane lattice parameters should be fixed to the (theoretical)bulk values of your system. stefano On 11/12/2015 09:33, Jaret Qi wrote

Re: [Pw_forum] add vacuum

Hello, you can relax the cell in the directions of the slab using keyword cell_do_free. HTH Pascal Le 11 déc. 2015 à 09:33, Jaret Qi a écrit : > Hello QE users, > I need to add vacuum along the z-direction to study E-field effect using > saw-like potential. In this case do I need to do vc-rel

[Pw_forum] add vacuum

Hello QE users,I need to add vacuum along the z-direction to study E-field effect using saw-like potential. In this case do I need to do vc-relax or relax will be enough? Thank you in advance,JaretASU___ Pw_forum mailing list Pw_forum@pwscf.org http://p

Re: [Pw_forum] find thread and core number

Thank you On Fri, Dec 11, 2015 at 12:40 AM, Axel Kohlmeyer wrote: > On Thu, Dec 10, 2015 at 5:25 PM, mohammed shambakey > wrote: > > Hi > > > > when running pw.x on a multi-node cluster using OpenMP+MPI, is it > possible > > to record each thread id, running on which core, in which node? > > no

[Pw_forum] fix zz direction

Hello QE users,I need to vix lattice vector a long zz direction only, what input I should use. I get confused with cell_dofree.I have used 2Dxy but I do not know if it is the proper choice. xx  xy  xzyx  yy  yxzx  zy  zz (only this guy!) Best!JaretASU__

Re: [Pw_forum] Raman

Use LDA instead of GGA. On Wed, Dec 9, 2015 at 7:25 AM, Mofrad, Amir Mehdi (MU-Student) wrote: > Dear Quantum Espresso users and developers, > > > Does anyone know that Quantum Espresso is capable of calculating Raman > intensities? When I want to do the phonon calculations I get the following >