[QE-users] K_POINTS problem of band_interpolation.x

0.0 30 gG 1 Looking forward to hear a reply. Thanks in advance. Best regards, Shuai Zhao Chongqing University of Technology P.R. China ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating e

Re: [Pw_forum] (no subject)

For some non-cubic structure, even I increase the density of K points, the Nscf still gives different fermi energy level. but if I didn't use occupations = 'Tetrahedra' for NSCF, it can produce the same Fermi energy level. I suggest you try to change the occupations in nscf input file. On

Re: [Pw_forum] imaginary frequency at extended Q point

whether it will finally impact the result. Why you reduce the Ecut so significantly? Best wishes, Shuai On 10/20/2015 04:19 PM, Lorenzo Paulatto wrote: > Dear 潭影空人心, > the imaginary frequencies could just be an artifact of the Fourier > interpolation procedure, which means that you need to do

Re: [Pw_forum] Convergence NOT achieved for Sr2MnMoO6 using PAW pp

acement, why causing the different convergence results? Best regards, Shuai Zhao On 10/09/2015 04:43 PM, stefano de gironcoli wrote: I would give a shot to local-TF, mixing-beta not too small (~ 0.3). is it a metal ? does increasing degauss help ? is this an instability related to the occupat

[Pw_forum] Convergence NOT achieved for Sr2MnMoO6 using PAW pp

0.7500 0.5140 K_POINTS (automatic) 4 4 4 1 1 1 Thanks in advance for your suggestions. Best regards, Shuai Zhao -- PhD candidate Graduate School of Life Science and Systems Engineering Kyushu Institute of Technology, Japan ___ Pw_forum mailing

[Pw_forum] Energy of O2 in its triplet ground state

Dear all, I want to calculate the energy of the O2 in its triplet ground state. I have searched on the sites (http://qe-forge.org/pipermail/pw_forum/2012-July/099147.html) and do some tentative calculations. Firstly, I calculated the two O atoms in a enough large box. the input file is:

[Pw_forum] error in the bader analysis

0.28a 07/12/12) OPEN ... SMMO_charge GAUSSIAN-STYLE INPUT FILE forrtl: severe (59): list-directed I/O syntax error, unit 100, file /home/shuai/QE_jobs/Inorganic/SMMO/Bader/SMMO_charge Image PCRoutine LineSource bader 004B57CA Unknown

[Pw_forum] Asterisks in the output of the EXX scf calculation

Dear QE users, I found some asterisks in the output of the EXX scf calculation. Is this a problem? End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 835 PWs) bands (ev): ***-997.9124 -997.9064

[Pw_forum] about the output of the epsilon.x

Dear Paolo, Thank you very much for your suggestion. Best regards, S. Zhao On 2014?09?19? 22:50, Paolo Giannozzi wrote: > On Fri, 2014-09-19 at 22:00 +0900, shuai wrote: > >> To whom has experience with epsilon.x > not to me. Anyway, it took me 2' to follow "wmin" an

[Pw_forum] about the output of the epsilon.x

To whom has experience with epsilon.x, I calculated the dielectric tensor using epsilon.x and got the output files described in the eps_man.pdf. the input is: outdir = '/' prefix = 'Si' calculation = 'eps' / _grid smeartype = 'gauss' intersmear = 0.136d0

[Pw_forum] About the output of tddft

Dear all, I followed the hands-on tutorial (http://media.quantum-espresso.org/santa_barbara_2009_07/slides-exercices/Tddfpt_tutorial.pdf) to calculate the Na2 spectrum by TDDFT. Both of this tutorial and the CPC paper (the last sentence in the last but two paragraph in the 7th page)

[Pw_forum] About the absorption spectrum of TDDFT

Hello all, In the output file "**.plot" of turbo_spectrum.x, the 2nd column is the Energy [Ry], the 4th is Im part, and a line of S(E). My question: 1. Does the "S(E)" line demonstrate the relation between Energy and absorption intensity? 2. If so, how to translate it to wavelength versus

[Pw_forum] Could the TDDFT be used to calculate the inorganic semiconductor?

. But I found from the publications that the TDDFT is commonly used to molecules (such as organic dyes). So I wonder the TDDFT code can be used to calculate the inorganic semiconductor? Thanks in advance. Shuai -- Graduate student Graduate School of Life Science and Systems Engineering Kyushu

[Pw_forum] Composition can be replaced by a background charge?

was added to neutralize the charge. Thus, my question is whether the ESPRESSO can calculate by replacing the part of compound (e.g., CH3NH3 or CH(NH2)2) using a uniform background charge? Where can I find the tutorials about this? Thanks in advance. Best, Shuai -- PhD student Graduate School

[Pw_forum] Questions about the relax/vc-relax calculation

parameters in the file of /nscf.in/? or maybe the nscf calculation can read the cell_parameters and atomic positions automatically from the vc-relax.out? Thanks in advance. Best regards, Shuai -- *Graduate School of Life Science and Systems Engineering* *Kyushu Institute of Technolog, Japan