Latest Ground state topics

Topic	Replies	Views	Activity
Moderators : Bogdan Guster @bguster, Alireza Sasani and Joe Zwanziger @jzwanzig For information, the moderators of this category are Bogdan Guster @bguster, Alireza Sasani and Joe Zwanziger @jzwanzig	0	323	July 10, 2021
About the Ground state category	0	386	January 10, 2021
Confusion with phonon wave vectors in DFPT testing	2	27	June 30, 2026
PBE SOC calculations using HGH pseudopotentials	3	24	June 30, 2026
Obtaining both deep localized and shallow delocalized states of Be acceptor in GaN using ABINIT	1	16	June 18, 2026
Struggling with relaxation of PbS slab (triclinic unit cell)	3	62	May 1, 2026
SCF convergence failure using local exact exchange	0	44	April 29, 2026
Tag for dipole correction in monolayers testing	1	46	February 11, 2026
Runtime error when using PAW: m_pawrhoij=>NetCDF: Name contains illegal characters	1	54	February 2, 2026
TiO2 hybrid functionals parallelism hybrid-functionals , parallelism	1	29	January 15, 2026
How to Perform Nudge Elastic Bands calculation	3	88	January 6, 2026
Dynamical matrix with LO-TO splitting	3	111	January 6, 2026
STM charge density	2	62	November 28, 2025
Looking Error Message Explanation and guidances	1	54	November 28, 2025
Pulay stress and pressure_GPa	0	44	November 7, 2025
Relaxation with Symmetry Preserved	1	82	November 5, 2025
Spin-Orbit matrix elements testing	2	92	October 28, 2025
Dynamical matrix and phonon frequency	2	111	October 13, 2025
WS mesh error message	1	66	August 28, 2025
Perform phonon calculations	4	155	July 22, 2025
Incorrect space group symmetry of impure TiO2 lattice	2	141	June 19, 2025
Constrained DFT - Difficulty Finding Fermi Energy testing	1	113	June 19, 2025
Dos calculation	6	310	June 9, 2025
Efficiency of calculating large supercells	4	193	May 21, 2025
Band structure calculation using SOC testing	3	184	May 6, 2025
Number of electron in the valence band	2	83	April 29, 2025
Input file for TB-mBJ correction	1	103	April 29, 2025
Comparison between collinear and non-collinear ferromagnetic magnetization using constrained	5	204	April 10, 2025
Understanding Memory Estimates in Output Files	0	71	April 9, 2025
Problem with calculating and printing orbital moment	3	90	April 7, 2025