|
PAW Parallelization for positron calculation
|
|
0
|
375
|
December 4, 2021
|
|
Flat bands and no direct band gap for ferromagnetic MnTe crystal
|
|
1
|
653
|
December 3, 2021
|
|
The wave function of the Bulk GaAs crystal
|
|
2
|
852
|
November 28, 2021
|
|
Segmentation fault error while starting positron SCF after converging electron SCF
|
|
12
|
643
|
November 22, 2021
|
|
Computation of minimum energy paths
|
|
0
|
296
|
November 10, 2021
|
|
[SOLVED]Phonon dispersion with negative frequency
|
|
3
|
760
|
November 4, 2021
|
|
One atom with two DFT+U orbital
|
|
2
|
351
|
October 26, 2021
|
|
Positron Doppler calculation fails after SCF steps
|
|
5
|
467
|
September 28, 2021
|
|
BUG: excited configuration with nqfd not working
|
|
5
|
567
|
September 20, 2021
|
|
Error dhpev returned info !=0
|
|
5
|
787
|
September 14, 2021
|
|
Optimizing the relaxation convergence time
|
|
2
|
552
|
September 5, 2021
|
|
Supercell with Europium impurity : Convergence problem
|
|
3
|
1387
|
August 7, 2021
|
|
How to calculate scissor operator
|
|
6
|
1510
|
August 4, 2021
|
|
Eigenenergies for core electrons
|
|
4
|
363
|
August 3, 2021
|
|
Density went too small
|
|
6
|
1080
|
July 16, 2021
|
|
band structure of Cobalt monolayer
|
|
1
|
489
|
June 28, 2021
|
|
Error in input file
|
|
1
|
922
|
May 7, 2021
|
|
BaTiO3 forces wrong using PAW psp
|
|
0
|
716
|
April 30, 2021
|
|
BUG - rfgd array must be allocated at rfgd(3,nfgd)!
|
|
1
|
1131
|
April 9, 2021
|
|
Comparing pwscf and Abinit MPI SCF calculations
|
|
0
|
761
|
March 30, 2021
|
|
Tolerance to allow the computation of the eigenvectors of the SCF cycle for a supercell
|
|
1
|
1467
|
March 29, 2021
|
|
DOS, Hybrids and DEN calculations
|
|
0
|
786
|
March 26, 2021
|
|
SCF convergence deteriorates during structural relaxation resulting in crash
|
|
3
|
1233
|
March 21, 2021
|
|
Relaxation of the lattice paramters and atomic positions with NEB method
|
|
0
|
1354
|
March 17, 2021
|
|
Vesta Plot
|
|
1
|
806
|
March 15, 2021
|
|
Band Structure and Fermi Energy Level
|
|
0
|
1276
|
February 10, 2021
|
|
Energy barrier between two crystal polymorphs (NEB)
|
|
0
|
1807
|
January 21, 2021
|
|
Problems related to calculation of momentum distribution of Fe-Cu
|
|
0
|
1465
|
January 19, 2021
|
|
relaxation of fcc bulk lattice results in hcp coordinates
|
|
0
|
1692
|
January 10, 2021
|