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12:01, 14 October 2024 Vaspmaster talk contribs created page Construction:Troubleshooting electronic convergence (Created page with "There can be many reasons why convergence to the electronic ground state fails. Below you find some strategies to overcome convergence issues in the electronic minimization. == Step-by-step instructions == '''Step 1:''' Simplify the calculation and reduce time-to-solution. Try to create a minimal INCAR file with as few tags as possible. If the calculation converges, then gradually add them back until you find which one was causi...")
13:14, 10 September 2024 User account Dreith talk contribs was created by Vaspmaster talk contribs
13:13, 10 September 2024 User account Wwolf talk contribs was created by Vaspmaster talk contribs
10:01, 30 August 2024 User account Ahampel talk contribs was created by Vaspmaster talk contribs
09:53, 15 July 2024 Vaspmaster talk contribs deleted page Construction:Charge sloshing (Moved into main namespace)
09:52, 15 July 2024 Vaspmaster talk contribs created page Charge sloshing (Created page with "600px|thumb|Fig. 1: A handwaving illustration of charge sloshing. A very handwaving illustration of the phenomenon of charge sloshing during the electronic optimization is shown in Fig. 1: * Suppose we have a system with two chemically identical sites (Site 1 and 2), and suppose that in step ''N'' of the electronic optimization the situation is as follows: : At the beginning of iteration ''N'', Site 1 is occupied by 2 electrons, Site 2 is empty....")
11:42, 12 July 2024 Vaspmaster talk contribs created page Construction:Charge sloshing (Created page with "600px|thumb|Fig. 1: Charge sloshing")
11:38, 12 July 2024 Vaspmaster talk contribs created page File:Sloshing1.png
11:38, 12 July 2024 Vaspmaster talk contribs uploaded File:Sloshing1.png
10:41, 28 June 2024 Vaspmaster talk contribs created page Talk:Direct optimization of the orbitals (Created page with "* Add a sentence about incorporating the orthogonality constraints into the free energy functional (by Langrangian multipliers). The gradient mentioned on this page is not the gradient of the free energy, but of a Langrangian.")
11:32, 10 June 2024 Vaspmaster talk contribs changed group membership for Jona from (none) to administrator (Wants to delete stuff ... OMG)
11:30, 10 June 2024 Vaspmaster talk contribs deleted page FML DIRECTION (content was: "#REDIRECT Construction:FMP DIRECTION", and the only contributor was "Wolloch" (talk))
11:28, 10 June 2024 Vaspmaster talk contribs deleted page FML ACTIVE (content was: "#REDIRECT Construction:FMP ACTIVE", and the only contributor was "Wolloch" (talk))
13:20, 26 March 2024 User account Csheldon talk contribs was created by Vaspmaster talk contribs
10:56, 13 March 2024 Vaspmaster talk contribs created page Talk:Known issues (Created page with "Below we provide an '''incomplete''' list of known issues. Please mind the description to see whether the issue has been fixed. Color legend: Open Resolved Planned Obsolete {| class="sortable wikitable" |- ! style=width:5em | Version fixed !! style="text-align:center;"| Version first noticed !! Date !! Descri...")
16:59, 12 March 2024 Vaspmaster talk contribs created page Construction:Changelog (Created page with "== 6.4.3 == ==== FEATURE ==== * Non-blocked Davidson minimizer ({{TAG|ALGO}} = dav <-> {{TAG|IALGO}} = 119). * Increased flexibility in the choice of exchange-correlation functionals: added the tags {{TAG|XC}} and {{TAG|XC_C}} to specify linear combinations of exchange-correlation functionals. * Spline interpolation of the electronic structure factor for k-point convergence acceleration of RPA correlation energies. * CSVR thermostat of Bussi et al. * Write potential (to...")
17:10, 8 February 2024 Vaspmaster talk contribs created page BEXT (Created page with "{{DISPLAYTITLE:BEXT}} {{TAGDEF|BEXT|[real array]}} {{DEF|BEXT|0.0|if {{TAG|ISPIN}}{{=}}2|3*0.0|if {{TAG|LNONCOLLINEAR}}{{=}}.TRUE.| N/A | else}} Description: {{TAG|BEXT}} specifies an external magnetic field. ---- By means of the {{TAG|BEXT}} one may specify an external magnetic field that acts on the electrons in a Zeeman-like manner. This interaction is carried by an additional potential of the following form: * For {{TAG|ISPIN}}=2: :<math> V^{\uparrow} = V^{\uparr...")
12:04, 7 February 2024 Vaspmaster talk contribs created page Construction:BEXT (Created page with " {{TAGDEF|BEXT|[real array]}} {{DEF|BEXT|0.0|if {{TAG|ISPIN}}{{=}}2|3*0.0|if {{TAG|LNONCOLLINEAR}}{{=}}.TRUE.| N/A | else}} Description: ---- == Related tags and articles == ---- ")
10:17, 16 November 2023 Vaspmaster talk contribs created page Talk:ISMEAR (Created page with "* {{TAG|ISMEAR}} = -15 needs to be documented")
17:31, 13 November 2023 Vaspmaster talk contribs uploaded a new version of File:SCC.png
15:56, 20 October 2023 Vaspmaster talk contribs created page Talk:Self-consistency cycle (Created page with "* Explain why we turn to iterative matrix diagonalization instead of simply diagonalizing the Hamiltonian in the plane-wave basis.")
10:33, 20 October 2023 Vaspmaster talk contribs created page Talk:RMM-DIIS (Created page with "There are a few things that remain to be done: * Describe the parallelization strategy (NSIM). * Discuss the things that may go wrong, e.g. "losing" a state. * Mention that a...")
10:24, 20 October 2023 Vaspmaster talk contribs deleted page Construction:RMM-DIIS (content has been moved into the main namespace)
09:02, 20 October 2023 Vaspmaster talk contribs created page Construction:RMM-DIIS (Created page with "The implementation of the Residual Minimization Method with Direct Inversion in the Iterative Subspace (RMM-DIIS) in {{VASP}}{{cite|kresse:cms:1996}}{{cite|kresse:prb:96}} is...")
08:25, 20 October 2023 Vaspmaster talk contribs deleted page Davidson iteration scheme (Has been replaced)
19:24, 19 October 2023 Vaspmaster talk contribs created page Talk:Blocked-Davidson algorithm (Created page with "Add information in the INCAR tags that control the behaviour of the blocked-Davidson algorithm: * block size (NSIM?) * maximum depth and other break-off criteria (NRMM, DEPER...")
19:14, 19 October 2023 Vaspmaster talk contribs moved page Construction:Blocked-Davidson algorithm to Blocked-Davidson algorithm without leaving a redirect
17:56, 19 October 2023 Vaspmaster talk contribs created page Construction:Blocked-Davidson algorithm (Created page with "The workflow of the blocked-Davidson iterative matrix diagonalization scheme implemented in {{VASP}} is as follows: * Take a subset (block) of <math>n_1</math> orbitals out...")
15:18, 19 October 2023 Vaspmaster talk contribs deleted page Self-Consistency Cycle (Replaced)
15:17, 19 October 2023 Vaspmaster talk contribs moved page Construction:Self-consistency cycle to Self-consistency cycle without leaving a redirect
14:28, 19 October 2023 Vaspmaster talk contribs created page File:SCC.png
14:28, 19 October 2023 Vaspmaster talk contribs uploaded File:SCC.png
12:36, 19 October 2023 Vaspmaster talk contribs moved page Construction:Self-Consistency Cycle to Construction:Self-consistency cycle without leaving a redirect
12:27, 19 October 2023 Vaspmaster talk contribs moved page Construction:Direct optimisation of the orbitals to Direct optimization of the orbitals without leaving a redirect
19:38, 17 October 2023 Vaspmaster talk contribs created page Construction:Self-Consistency Cycle (Created page with "The following section discusses the minimization algorithms implemented in VASP. We generally have one outer loop in which the charge density is optimized, and one inner loop...")
19:36, 17 October 2023 Vaspmaster talk contribs created page Construction:Direct optimisation of the orbitals (Created blank page)
18:10, 17 October 2023 Vaspmaster talk contribs moved page Talk:Algorithms used in VASP to calculate the electronic groundstate to Talk:Self-Consistency Cycle without leaving a redirect
18:10, 17 October 2023 Vaspmaster talk contribs moved page Algorithms used in VASP to calculate the electronic groundstate to Self-Consistency Cycle without leaving a redirect
11:34, 17 October 2023 User account Svijay talk contribs was created by Vaspmaster talk contribs
12:25, 4 October 2023 User account Pmelo talk contribs was created by Vaspmaster talk contribs
10:25, 15 March 2023 User account Wolloch talk contribs was created by Vaspmaster talk contribs
14:05, 10 August 2022 User account Verdi talk contribs was created by Vaspmaster talk contribs
08:06, 19 July 2022 Vaspmaster talk contribs deleted page Programming in VASP (content was: "This page is outdated. We are working on a new style-guide. In VASP.4.X, the module ''prec'' must be included in all subroutines, and USE prec at the beginning of all subroutines. All real and complex variables must be defined as ''REAL(q)'' and ''COMPLEX(q)'' ('''never''': ''REAL'' or ''COMPLEX''). The use of ''IMPLICIT NONE'' is strongly recommended, but currently not used in all subroutines. If you do not use ''IMPLICIT NONE'', you must use IMPLICIT REAL...")
08:05, 19 July 2022 Vaspmaster talk contribs undeleted page Programming in VASP (4 revisions)
08:04, 19 July 2022 Vaspmaster talk contribs deleted page Programming in VASP (content was: "This page is outdated. We are working on a new style-guide. In VASP.4.X, the module ''prec'' must be included in all subroutines, and USE prec at the beginning of all subroutines. All real and complex variables must be defined as ''REAL(q)'' and ''COMPLEX(q)'' ('''never''': ''REAL'' or ''COMPLEX''). The use of ''IMPLICIT NONE'' is strongly recommended, but currently not used in all subroutines. If you do not use ''IMPLICIT NONE'', you must use IMPLICIT REAL...")
13:28, 18 July 2022 User account Jona talk contribs was created by Vaspmaster talk contribs
15:08, 5 May 2022 Vaspmaster talk contribs created page FOCKCORR (Created page with "{{TAGDEF|FOCKCORR|[integer]|1 or 2 if {{TAG|LMAXFOCKAE}}>0 }} Description: The tag {{TAG|FOCKCORR}} determines how the Coulomb convergence corrections are applied. ---- The...")
20:57, 7 April 2022 Vaspmaster talk contribs created page Shared memory (Created page with "VASP is mainly parallelized using MPI, and as much as practically feasible the computational work and storage demands are distributed over the MPI ranks. Unavoidably, however,...")
17:15, 7 April 2022 Vaspmaster talk contribs created page Construction:Shared memory (Created page with "To enable shared memory one has to compile with the precompiler flag ''use_shmem''. Unlike distributed matrices the shared memory segment is allocated only once on each node a...")
08:02, 7 April 2022 Vaspmaster talk contribs created page Construction:Toolchains (Created page with "== VASP.6.3.0 == {| class="wikitable" style="text-align: center; |- ! Compilers ! MPI ! FFT ! BLAS ! LAPACK ! ScaLAPACK ! CUDA ! HDF5 ! Other ! Remarks ! Known issues |- | int...")