[Pw_forum] Symmetry recognition

Dear all, I am running a structural optimization with QE 6.0. The structure is orthorhombic, ibrav=8, with 8 symmetry elements. The first run did not converge so I have to restart it. But as I restart it, the number of symmetry is now 4, there is a descent of symmetry. I shall say that I use

Re: [Pw_forum] About output of PDOS calculations of CeO2

Thank you Giuseppe Mattioli and Paolo Giannozzi The order of orbitals it calculates energy values already discussed by Paolo Giannozzi. But, in my system it contains *4f* have 7 orbitals in it. but all will not fill during electron localizations (only first two orbitals). so my doubt was what is

Re: [Pw_forum] Silicon 111 surface

Hi, Have you relaxed/VC-relaxed the structure earlier doing scf? Also, you can try with reduced conv_thr. Best, On Thu, Feb 23, 2017 at 11:29 AM, Ubaid Mohd wrote: > Hi, > > I am trying to scf calculation of silicon(111)_Indium and the total force > on the atom is

[Pw_forum] Silicon 111 surface

Hi, I am trying to scf calculation of silicon(111)_Indium and the total force on the atom is not converging. Initially, the scf cycle itself was not converging. What is wron with my input file. Thanx, Ubaid Input File calculation='scf', outdir='Pwscf', prefix='Si_In',

Re: [Pw_forum] About output of PDOS calculations of CeO2

The order of Y_{lm}(\theta,\phi) is described here: http://www.quantum-espresso.org/wp-content/uploads/Doc/pp_user_guide/node8.html For l=3 the sequence continues with: P_{3,0}, P_{3,1}cos(\phi), P_{3,1}sin(\phi), P_{3,2}cos(2\phi), P_{3,2}sin(2\phi), P_{3,3}cos(3\phi), P_{3,3}sin(3\phi) Paolo

Re: [Pw_forum] About output of PDOS calculations of CeO2

Dear Phanikumar If I understand well your question, the pdos file attached to your previous message should contain 9 columns: the energy scale of PDOS, the total 4f PDOS and the PDOS of the seven 4f orbitals (if you sum column 3-9 you obtain column 2). As opposed to the l=1 and l=2 cases, the

Re: [Pw_forum] running and installing version 6

Thank you, I got it working, it was a problem of resourcing the intel compilers on the individual nodes Helen On 2/22/2017 1:54 PM, Paolo Giannozzi wrote: > I think you need to properly set LIBRARY_PATH, or maybe > LD_LIBRARY_PATH, or maybe both, to the path where shared libraries can > be

Re: [Pw_forum] running and installing version 6

I think you need to properly set LIBRARY_PATH, or maybe LD_LIBRARY_PATH, or maybe both, to the path where shared libraries can be found. The Intel compiler comes with scripts that set all needed variables. Paolo On Wed, Feb 22, 2017 at 11:54 AM, Helen Eisenberg wrote: >

Re: [Pw_forum] Pw_forum Digest, Vol 115, Issue 22

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

Re: [Pw_forum] About output of PDOS calculations of CeO2

Thnk you Lorenzo Paulatto for quick reply Yes I am doing DFT+U calculations. 4f will be in the valance bands of Ce atom. Because of redox property of *Ce*, electron localization take place. Here I am attaching my out put file of PDOS. Also I am using GGA (PBE) functional, NORM-CONSERVING

Re: [Pw_forum] About output of PDOS calculations of CeO2

On Wednesday, February 22, 2017 12:18:31 PM CET Phanikumar Pentyala wrote: > My doubt was, cerium electronic structure have only single or double > electron in *f* shell, so can I choose third or fourth line of PDOS output > file or last line (first line belongs to LDOS)? Dear Phanikumar, the

[Pw_forum] Electron - phonon matrix element

Dear QE users, How to extract the values of the two terms and of McMillan - Hopfield expression from an electron - phonon coupling calculation? I'm using QE-5.4.0. I have seen related posts in the forum, but unable to figure out how to proceed. I believe these are not printed in

[Pw_forum] About output of PDOS calculations of CeO2

Dear QE users/developers I am trying to find out projected density of states for *ceria* (ceo2) crystal structure. In the output file of one of *Cerium atom* I got total 7 lines of data, among that which line I have to consider for drawing graph (DOS states Vs Energy) ? I read the description of

[Pw_forum] running and installing version 6

Dear All, I am trying to install and run version 6 on a unix cluster. I configure using: ./configure --enable-parallel MPIF90=mpiifort --with-scalapack=intel LIBDIRS='-L/mnt/opt-linux/intel/Compiler/2016/compilers_and_libraries_2016.1.150/linux/mkl/lib/intel64' This is successful. The make all

[Pw_forum] error in gipaw calculation_non-collinear not supported yet

Dear users, I am trying to perform a gipaw calculation but it finishes with the error: "Error in routine gipaw_main (1): non-collinear not supported yet" The input is: job = 'g_tensor' , prefix = 'scf-GIPAW' tmp_dir = '' diagonalization = 'cg' verbosity = 'high' q_gipaw = 0.01