[SIESTA-L] Regarding SCF convergence issue during optimization

ease help me in this regard. Thanking you with regards Jyotirmoy Dr. Jyotirmoy Deb C/O Dr. G. Narahari Sastry & Dr. Lakshi Saikia DST-SERB National Post-Doctoral Fellow Advanced Computation and Data Sciences Division (ACDSD) CSIR-North East Institute of Science & Technology, Jorhat-

[SIESTA-L] Calculation terminated showing the error scf did not converge after the maximum number of steps

.true. WriteBands .true. WriteMullikenPop1 WriteMDCoorXmol .false. WriteMDhistory .false. DM.UseSaveDM MD.UseSaveXV.true. SaveRho SaveDeltaRho SaveElectrostaticPotential .true. WriteSiestaDim .true. Jyotirmoy Deb

[SIESTA-L] Query related to GGA+U calculation in SIESTA

ation so could you please help me in this regard? Thanking you with regards Jyotirmoy Jyotirmoy Deb Senior Project Associate Advanced Computation and Data Science Division (ACDSD) CSIR-North East Institute of Science & Technology, Jorhat-785006, Assam, India. & Ex-DST-INSPIRE Senior Re

[SIESTA-L] Some Query related to SIESTA code

Dear Sir/Madam, 1. Could you please tell me whether or not the HSE functional is implemented in the SIESTA code? 2. Whether thermodynamic properties can be calculated using the SIESTA code. Thanking you in advance Best Regards Jyotirmoy Jyotirmoy Deb Senior Project Associate Advanced

[SIESTA-L] How to get the numerical value of electron density

I want to get the numerical value of electron density rho (x,y,z) along X, Y, Z grid points in a human-readable file format. i.e in a text or dat file I want to save X, Y, Z vs rho (x,y,z). How to do it? I am eagerly waiting for your response. Thanking you with regards Jyotirmoy Jyotirmoy

[SIESTA-L] Job is not completed successfully during electric field calcualtion

0 66190,6 Bot Jyotirmoy Deb DST-INSPIRE Senior Research Fellow Department of Physics Assam University, Silchar Assam, India-788011 Ph. No: +919435589869 Email: deb.jyotirmo...@gmail.com jyotirmoy@aus.ac.in -- SIESTA is supported by the Sp

[SIESTA-L] SIESTA psf file for tungsten

Dear Sir/Madam, I want to perform some DFT calculation on WS2 but for that psf file for W atom is not available in SIESTA website. Can please suggest me how can I get this psf? Any kind of help is highly appreciated. Thanking you with best regards Jyotirmoy Jyotirmoy Deb DST-INSPIRE Senior

[SIESTA-L] Regarding Installation of SIESTA 4.1

Dear Sir/Madam, Whether it is possible to install mpi version of SIESTA using yum install in CentOS. Library files have to be installed separately or it comes within yum install of SIESTA. Thank you in advance. With regards Jyotirmoy -- SIESTA is supported by the Spanish Research Agency (AEI) an

[SIESTA-L] Queries related to Van der waals dispersion correction

Dear SIESTA users, I want to do Van der waals dispersion correction using SIESTA. I have used a dispersion potential of Grimme type as suggested in Grimme's paper (J. Comput. Chem. Vol 27, 1787-1799 (2006)). My system is a carbon nanotube and nitrogen molecule is confined within it. I have prepared