|
Charge transfer calculation (between molecule and substrate) using the AIM utility (Bader charge analysis)
|
|
3
|
265
|
December 9, 2021
|
|
Abinit stops with no error during geometric optimization
|
|
6
|
332
|
December 9, 2021
|
|
Unable to restart from DEN when using ivalence
|
|
3
|
263
|
December 5, 2021
|
|
PAW Parallelization for positron calculation
|
|
0
|
199
|
December 4, 2021
|
|
Flat bands and no direct band gap for ferromagnetic MnTe crystal
|
|
1
|
285
|
December 3, 2021
|
|
The wave function of the Bulk GaAs crystal
|
|
2
|
369
|
November 28, 2021
|
|
Segmentation fault error while starting positron SCF after converging electron SCF
|
|
12
|
311
|
November 22, 2021
|
|
Computation of minimum energy paths
|
|
0
|
153
|
November 10, 2021
|
|
[SOLVED]Phonon dispersion with negative frequency
|
|
3
|
291
|
November 4, 2021
|
|
One atom with two DFT+U orbital
|
|
2
|
213
|
October 26, 2021
|
|
Positron Doppler calculation fails after SCF steps
|
|
5
|
245
|
September 28, 2021
|
|
BUG: excited configuration with nqfd not working
|
|
5
|
260
|
September 20, 2021
|
|
Error dhpev returned info !=0
|
|
5
|
308
|
September 14, 2021
|
|
Optimizing the relaxation convergence time
|
|
2
|
333
|
September 5, 2021
|
|
Supercell with Europium impurity : Convergence problem
|
|
3
|
1153
|
August 7, 2021
|
|
How to calculate scissor operator
|
|
6
|
510
|
August 4, 2021
|
|
Eigenenergies for core electrons
|
|
4
|
178
|
August 3, 2021
|
|
Density went too small
|
|
6
|
375
|
July 16, 2021
|
|
Kptbounds coordinates for special points K and M for an fcc (111) hexagonal face
|
|
0
|
115
|
June 28, 2021
|
|
band structure of Cobalt monolayer
|
|
1
|
272
|
June 28, 2021
|
|
Error in input file
|
|
1
|
741
|
May 7, 2021
|
|
BaTiO3 forces wrong using PAW psp
|
|
0
|
571
|
April 30, 2021
|
|
BUG - rfgd array must be allocated at rfgd(3,nfgd)!
|
|
1
|
996
|
April 9, 2021
|
|
Comparing pwscf and Abinit MPI SCF calculations
|
|
0
|
641
|
March 30, 2021
|
|
Tolerance to allow the computation of the eigenvectors of the SCF cycle for a supercell
|
|
1
|
1340
|
March 29, 2021
|
|
DOS, Hybrids and DEN calculations
|
|
0
|
633
|
March 26, 2021
|
|
SCF convergence deteriorates during structural relaxation resulting in crash
|
|
3
|
969
|
March 21, 2021
|
|
Relaxation of the lattice paramters and atomic positions with NEB method
|
|
0
|
1210
|
March 17, 2021
|
|
Vesta Plot
|
|
1
|
650
|
March 15, 2021
|
|
Band Structure and Fermi Energy Level
|
|
0
|
1084
|
February 10, 2021
|