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11:46, 11 August 2022 Miranda.henrique talk contribs created page PHON SIGMA (Created page with "{{DISPLAYTITLE:PHON_SIGMA}} {{TAGDEF|PHON_SIGMA| [real] }} {{DEF|PHON_SIGMA|0.0005 eV|}} Description: {{TAG|PHON_SIGMA}} sets the width of the gaussian function in units of e...")
10:00, 11 August 2022 Miranda.henrique talk contribs created page PHON NEDOS (Created page with "{{DISPLAYTITLE:PHON_NEDOS}} {{TAGDEF|PHON_NEDOS| [integer] }} {{DEF|PHON_NEDOS|2000|}} Description: {{TAG|PHON_NEDOS}} sets the number of frequency points to use in the compu...")
07:17, 11 August 2022 Huebsch talk contribs deleted page Precision, symmetry and POSCAR (content was: "VASP determines the symmetry of the system from the {{FILE| POSCAR}} file. It is a common mistake, to enter the positions with insufficient precision (too few digits). To make the best use of the symmetry routines in VASP, it is strongly recommended to specify the positions (and lattice parameters) in the {{FILE| POSCAR}} file with at least 7 significant digits (but preferably more). Internal tests for symmetry operations are done against a user-supplied value, specified by {{...")
06:27, 11 August 2022 Huebsch talk contribs moved page Construction:POSCAR to POSCAR without leaving a redirect
06:27, 11 August 2022 Huebsch talk contribs deleted page POSCAR (Deleted to make way for move from "Construction:POSCAR")
14:05, 10 August 2022 User account Verdi talk contribs was created by Vaspmaster talk contribs
10:58, 10 August 2022 Karsai talk contribs moved page Construction:Memory requirement Machine-learned force fields to Construction:Memory requirement for machine-learned force fields
10:46, 10 August 2022 Karsai talk contribs created page Construction:Memory requirement Machine-learned force fields (Created page with "==Performance and memory usage== The machine learning code is parallelized using MPI. It is most efficient if scaLAPACK is used, since storing (and working on) large matrices...")
10:06, 10 August 2022 Jona talk contribs created page Construction:NpT ensemble (Created page with "The NpT ensemble (isothermal-isobaric ensemble) is a statistical ensemble that is used to study material properties under the conditions of a const...")
12:56, 2 August 2022 Miranda.henrique talk contribs moved page Construction:Phonons from density-functional-perturbation theory to Phonons from density-functional-perturbation theory
09:51, 2 August 2022 Miranda.henrique talk contribs moved page Construction:Computing the phonon dispersion to Computing the phonon dispersion
14:48, 1 August 2022 Miranda.henrique talk contribs created page Static linear response: theory (Created page with "Let’s consider three types of static perturbations # atomic displacements <math display="inline">u_m</math> # homogeneous strains <math display="inline">\eta_j</math> with...")
09:38, 1 August 2022 Miranda.henrique talk contribs created page Phonons: Theory (Created page with "To understand them we start by looking at the Taylor expansion of the total energy (<math>E</math>) around the set of equilibrium positions of the nuclei (<math>\{\mathbf{R}^0...")
10:40, 27 July 2022 Karsai talk contribs created page File:ERR BEEF CTIFOR vs MD step.png
10:40, 27 July 2022 Karsai talk contribs uploaded File:ERR BEEF CTIFOR vs MD step.png
09:12, 26 July 2022 Miranda.henrique talk contribs moved page Diffcult to converge systems to Difficult to converge systems
07:55, 26 July 2022 Schlipf talk contribs created page File:Bad process binding.png
07:55, 26 July 2022 Schlipf talk contribs uploaded File:Bad process binding.png
07:55, 26 July 2022 Schlipf talk contribs created page File:Good process binding.png
07:55, 26 July 2022 Schlipf talk contribs uploaded File:Good process binding.png
07:41, 26 July 2022 Schlipf talk contribs created page File:Communication2.png
07:41, 26 July 2022 Schlipf talk contribs uploaded File:Communication2.png
07:40, 26 July 2022 Schlipf talk contribs uploaded a new version of File:Communication.png
07:35, 26 July 2022 Schlipf talk contribs created page File:Communication.png
07:35, 26 July 2022 Schlipf talk contribs uploaded File:Communication.png
15:59, 20 July 2022 Tal talk contribs created page File:Bsefatband.png
15:59, 20 July 2022 Tal talk contribs uploaded File:Bsefatband.png
15:49, 20 July 2022 Tal talk contribs created page File:Bsefatband.pdf
15:49, 20 July 2022 Tal talk contribs uploaded File:Bsefatband.pdf
14:51, 20 July 2022 Huebsch talk contribs moved page Phonons from density-functional perturbation theory to Construction:Phonons from density-functional-perturbation theory without leaving a redirect
14:42, 20 July 2022 Tal talk contribs created page Construction:Plotting the BSE fatband structure (Created page with "It can be useful to inspect which electron-hole pairs contribute the most to a particular BSE eigenvector. In VASP it is possible to write the first {{TAG|NBSEEIG}} eigenvecto...")
13:11, 20 July 2022 Miranda.henrique talk contribs created page Phonons from density-functional perturbation theory (Created page with "In density functional theory we solve the Hamiltonian :<math> H(\mathbf{k}) | \psi_{n\mathbf{k}} \rangle= e_{n\mathbf{k}}S(\mathbf{k}) | \psi_{n\mathbf{k}} \rangle </math> T...")
12:44, 20 July 2022 Karsai talk contribs created page ML LBASIS DISCARD (Created page with "{{DISPLAYTITLE:ML_LBASIS_DISCARD}} {{TAGDEF|ML_LBASIS_DISCARD|[logical]|.FALSE.}} Description: Controls whether calculation is continued or stopped after the maximum number o...")
07:46, 20 July 2022 Jona talk contribs created page Construction:NVE ensemble (Created page with "Category:NVE ensemble == NVE ensemble == The NVE ensemble is a statistical ensemble that is used to study material properties under the conditions of a constant particle...")
20:27, 19 July 2022 Miranda.henrique talk contribs moved page Construction:Coulomb singularity to Coulomb singularity
19:59, 19 July 2022 Miranda.henrique talk contribs created page PHON G CUTOFF (Created page with "{{TAGDEF|PHON_G_CUTOFF| [3x3xNIONS real] }} {{DEF|PHON_G_CUTOFF|None|}} Description: {{TAG|PHON_G_CUTOFF}} sets the cutoff radius in reciprocal space used to determine the nu...")
15:39, 19 July 2022 Ftran talk contribs created page LVDWSCS (Created page with "{{TAGDEF|LVDWSCS|.TRUE. {{!}} .FALSE.|.TRUE.}} Description: {{TAGDEF|LVDWSCS}} decides whether to compute gradients in the calculation of the MBD dispersion energy or the SCS...")
15:30, 19 July 2022 Schlipf talk contribs created page LUSENCCL (Created page with "{{TAGDEF|LUSENCCL|[integer]|1 }} Description: {{TAG|LUSENCCL}} allows to deactivate the NVIDIA Collective Communications Library (NCCL) during runtime when the code was compi...")
15:26, 19 July 2022 Schlipf talk contribs created page NCSHMEM (Created page with "{{TAGDEF|NCORE|[integer]|1 }} Description: {{TAG|NCSHMEM}} determines the number of compute cores sharing the memory. ---- Category:Performance Category:VASP6Categ...")
15:14, 19 July 2022 Schlipf talk contribs created page NCORES PER BAND (Created page with "{{TAGDEF|NCORES_PER_BAND|[integer]|1}} Description: {{TAG|NCORES_PER_BAND}} determines the number of compute cores that work on an individual orbital. {{NB|deprecated|Use the...")
14:29, 19 July 2022 Huebsch talk contribs deleted page Category:Frequency dependent dielectric properties (Unnecessary to separate frequency-dependent dielectric response from dielectric response. content was: "== Theory == *Frequency dependent dielectric properties: {{TAG|LOPTICS}}. == How to == *Frequency dependent dielectric properties: {{TAG|LOPTICS}}. ---- Frequency dependent dielectric properties Category:Linear response Category:Dielectric properties", and the only contributor was "Karsai" (talk))
14:27, 19 July 2022 Miranda.henrique talk contribs created page PHON BORN CHARGES (Created page with "{{TAGDEF|PHON_BORN_CHARGES| [3x3xNIONS real] }} {{DEF|PHON_BORN_CHARGES|None|}} Description: {{TAG|PHON_BORN_CHARGES}} sets the Born effective charges to be used for the dipo...")
14:23, 19 July 2022 Huebsch talk contribs moved page Category:Electric Field Gradient to Category:Electric-field gradient without leaving a redirect
14:21, 19 July 2022 Miranda.henrique talk contribs created page PHON DIELECTRIC (Created page with "{{TAGDEF|PHON_DIELECTRIC| [3x3 real] }} {{DEF|PHON_DIELECTRIC|None|}} Description: {{TAG|PHON_DIELECTRIC}} sets the static dielectric tensor to be used for the dipole-dipole...")
14:17, 19 July 2022 Huebsch talk contribs deleted page Category:Calculational issues (content was: "#REDIRECT Category:Common Pitfalls", and the only contributor was "Vaspmaster" (talk))
14:16, 19 July 2022 Huebsch talk contribs deleted page Category:CRPA (content was: "#REDIRECT Category:Constrained-random-phase approximation", and the only contributor was "Huebsch" (talk))
14:10, 19 July 2022 Miranda.henrique talk contribs created page LPHON POLAR (Created page with "{{TAGDEF|LPHON_POLAR|.TRUE. {{!}} .FALSE. }} {{DEF|LPHON_POLAR|.FALSE.|}} Description: {{TAG|LPHON_POLAR}} includes dipole-dipole corrections in the computation of the phonon...")
13:51, 19 July 2022 Miranda.henrique talk contribs created page QPOINTS (Created page with "The {{FILE|QPOINTS}} file specifies the ('''q''' points) used to sample the Brillouin zone. This file is used in the context of phonon dispersion calculations. The format is t...")
13:35, 19 July 2022 Miranda.henrique talk contribs created page PHON NWRITE (Created page with "{{TAGDEF|PHON_NWRITE|.TRUE. {{!}} .FALSE. }} {{DEF|PHON_NWRITE|.FALSE.|}} Description: {{TAG|PHON_NWRITE}} Determines how much output is written to the {{FILE|OUTCAR}} file...")
13:18, 19 July 2022 Miranda.henrique talk contribs created page LPHON DISPERSION (Created page with "{{TAGDEF|LPHON_DISPERSION|.TRUE. {{!}} .FALSE. }} {{DEF|LPHON_DISPERSION|.FALSE.|}} Description: {{TAG|LPHON_DISPERSION}} requests the calculation of the phonon dispersion al...")