|
Simune basis set
|
|
3
|
396
|
June 9, 2022
|
|
Error for perturbative polarization for Li atom
|
|
0
|
352
|
June 4, 2022
|
|
SOC and unfolding compatibility
|
|
0
|
293
|
May 10, 2022
|
|
SOC matrix
|
|
0
|
280
|
April 7, 2022
|
|
If the mess cutoff and k-point are optimized for bismuth sulfide (orthorhombic structure ), then the total energy is coming positive? How get E total negative energy
|
|
0
|
290
|
April 4, 2022
|
|
Unfolding the band structure of non cubic system
|
|
0
|
315
|
March 9, 2022
|
|
Reasonable values of TBT.Contours.Eta
|
|
0
|
629
|
February 19, 2022
|
|
Infrastructure problem
|
|
2
|
282
|
February 9, 2022
|
|
Background charge density and polarization using Berry phase
|
|
0
|
359
|
September 9, 2021
|
|
Can transmission spectrum exceed 1 within bias window?
|
|
1
|
338
|
September 8, 2021
|
|
Lattice Parameter Over/Under-estimation GGA-PBE/PBEsol
|
|
0
|
573
|
September 3, 2021
|
|
About Pseudopotential optimization
|
|
0
|
430
|
August 20, 2021
|
|
Generate Relativistic pseudopotential
|
|
1
|
410
|
August 17, 2021
|
|
Error during siesta master branch installation
|
|
2
|
798
|
August 16, 2021
|
|
About OMP and MPI parallelisation
|
|
3
|
487
|
August 16, 2021
|
|
LDA pseudopotential for Carbon - good for molecules, bad for graphene?
|
|
5
|
1160
|
August 5, 2021
|
|
Local projected density of state using SIESTA/TranSIESTA
|
|
6
|
788
|
July 15, 2021
|
|
HSE06 functionals in SIESTA
|
|
1
|
1455
|
July 7, 2021
|
|
Cube file for non-cubic lattice
|
|
3
|
520
|
June 29, 2021
|
|
Transiesta calsulation not converging due to 'charge'
|
|
5
|
1283
|
June 29, 2021
|
|
Electronic spin in Pseudopotentials (SIESTA)
|
|
2
|
583
|
June 15, 2021
|
|
DENCHAR Calculation
|
|
1
|
528
|
June 7, 2021
|
|
Electrostatic Potential visualisation
|
|
7
|
1404
|
June 3, 2021
|
|
Semicore States
|
|
17
|
1963
|
June 1, 2021
|
|
SIESTA School (online): "First-principles simulations of materials with SIESTA"
|
|
0
|
460
|
May 27, 2021
|
|
SIESTA utilities on Window
|
|
1
|
374
|
May 18, 2021
|
|
'Exceeded job memory limit' when using NonCollinearSpin and DM.InitSpin (Siesta)
|
|
11
|
1442
|
May 10, 2021
|
|
Spin–Orbit coupling
|
|
1
|
423
|
May 5, 2021
|
|
Additional band lines in band structure
|
|
15
|
1517
|
April 1, 2021
|
|
SIESTA 4.1.5 release
|
|
0
|
865
|
March 1, 2021
|