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09:55, 6 April 2022 Huebsch talk contribs moved page Category talk:Electronic Minimization to Talk:Electronic minimization without leaving a redirect
09:55, 6 April 2022 Huebsch talk contribs moved page Category:Electronic Minimization to Electronic minimization without leaving a redirect
09:52, 6 April 2022 Huebsch talk contribs deleted page Category:Input Files (content was: "#REDIRECT Category:Input files", and the only contributor was "Huebsch" (talk))
08:24, 6 April 2022 Ftran talk contribs moved page Category talk:XC Functionals to Category talk:Exchange-correlation functionals
08:24, 6 April 2022 Ftran talk contribs moved page Category:XC Functionals to Category:Exchange-correlation functionals
08:21, 6 April 2022 Huebsch talk contribs moved page Category:Input Files to Category:Input files
08:21, 6 April 2022 Huebsch talk contribs deleted page Category:Input files (Deleted to make way for move from "Category:Input Files")
08:05, 6 April 2022 Schlipf talk contribs created page Construction:Parallelization (Created page with "For many complex problems, a single core is not enough to finish the calculation in a reasonable time. VASP makes use of parallel machines splitting the calculation into many...")
08:02, 6 April 2022 Huebsch talk contribs moved page Input files to Category:Input files
08:02, 6 April 2022 Huebsch talk contribs created page Input files (Created page with "As a minimal setup, VASP requires the user to prepare the following input files: {{FILE|INCAR}}, {{FILE|KPOINTS}}, {{FILE|POSCAR}}, and {{FILE|POTCAR}}. If present (in the d...")
07:59, 6 April 2022 Huebsch talk contribs moved page Category:Output Files to Category:Output files
07:59, 6 April 2022 Huebsch talk contribs deleted page Category:Output files (Deleted to make way for move from "Category:Output Files")
07:57, 6 April 2022 Huebsch talk contribs moved page Output files to Category:Output files
07:57, 6 April 2022 Huebsch talk contribs created page Output files (Created page with "The main output file of VASP is the {{FILE|OUTCAR}}. The {{FILE|vasprun.xml}} contains similar information but in an xml format. The {{FILE|OSZICAR}} file contains the total...")
07:52, 6 April 2022 Huebsch talk contribs moved page Calculation setup to Category:Calculation setup
07:52, 6 April 2022 Huebsch talk contribs created page Calculation setup (Created page with "After the installation, VASP can be executed in a directory. In this directory, VASP looks for input files such as the {{F...")
07:20, 6 April 2022 Huebsch talk contribs moved page Theory to Category:Theory
07:20, 6 April 2022 Huebsch talk contribs deleted page Category:Theory (Deleted to make way for move from "Theory")
07:19, 6 April 2022 Huebsch talk contribs created page Theory (Created page with "The Vienna ab-initio simulation package (VASP) is a computer program for atomic scale materials modeling, e.g., electronic-structure calculations and :Category:Molecular dyn...")
16:23, 5 April 2022 Kaltakm talk contribs created page GW method (Redirected page to GW approximation of Hedin's equations) Tag: New redirect
16:19, 5 April 2022 Kaltakm talk contribs deleted page Low scaling ACFDT/RPA and GW algorithms (content was: "{{Category:Low-scaling GW and RPA}}", and the only contributor was "Kaltakm" (talk))
16:18, 5 April 2022 Kaltakm talk contribs deleted page Memory requirements of low-scaling GW and RPA algorithms (content was: " The cubic scaling space-time RPA as well as GW algorithm require considerably more memory than the correspondong quartic-scaling implementations, two Green's functions <math>G({\bf r,r'},i\tau_n)</math> have to be stored in real-space. To reduce the memory overhead, VASP exploits Fast Fourier Transformations (FFT) to avoid storage of the matrices on the (larger) real space grid, on the one hand. The precision of the FFT can be selected with {{TAG|PRECFOCK}}, where usually the...")
16:04, 5 April 2022 Huebsch talk contribs deleted page References (content was: "{{cite|all}}", and the only contributor was "Schlipf" (talk))
12:48, 5 April 2022 Huebsch talk contribs deleted page MAchine learning force field calculations: Important algorithms (content was: "#REDIRECT Machine learning force field calculations: Important algorithms", and the only contributor was "Karsai" (talk))
18:28, 1 April 2022 Huebsch talk contribs deleted page Converge magnetic calculations (content was: "Hence, if you have problems to converge to a desired magnetic solution, try to calculate first the non magnetic groundstate, and continue from the generated {{TAG|WAVECAR}} and {{TAG|CHGCAR}} file. For the continuation job, you need to set {{TAG|ISPIN}} {{=}} 2 {{TAG|ICHARG}} {{=}} 1 in the {{TAG|INCAR}} file.", and the only contributor was "Schlipf" (talk))
15:47, 1 April 2022 Huebsch talk contribs moved page Density Mixing to Category:Density Mixing
15:47, 1 April 2022 Huebsch talk contribs deleted page Category:Density Mixing (Deleted to make way for move from "Density Mixing")
14:46, 1 April 2022 Huebsch talk contribs moved page Wannier Functions to Category:Wannier Functions
14:46, 1 April 2022 Huebsch talk contribs deleted page Category:Wannier Functions (Deleted to make way for move from "Wannier Functions")
14:42, 1 April 2022 Huebsch talk contribs created page Wannier Functions (Created blank page)
08:05, 30 March 2022 Schlipf talk contribs created page Construction:EFERMI (Created page with "{{TAGDEF|EFERMI|MIDGAP {{!}} LEGACY {{!}} [real]|MIDGAP}} Description: Defines how the Fermi energy is calculated in VASP. ---- For semiconducting materials, the Fermi ener...")
14:06, 21 March 2022 Ftran talk contribs created page VDW R0AU (Created page with "{{DISPLAYTITLE:VDW_R0AU}} {{TAGDEF|VDW_R0AU|[real (array)]}} Description: {{TAG|VDW_R0AU}} defines the <math>R_0</math> parameters (bohr) for each species defined in the {{TA...")
14:05, 21 March 2022 Ftran talk contribs created page VDW C6AU (Created page with "{{DISPLAYTITLE:VDW_C6AU}} {{TAGDEF|VDW_C6AU|[real (array)]}} Description: {{TAG|VDW_C6}} defines the <math>C_6</math> parameters (<math>\mathrm{Jnm}^{6}\mathrm{mol}^{-1}</mat...")
13:41, 21 March 2022 Ftran talk contribs created page VDW ALPHA (Created page with "{{TAGDEF|VDW_ALPHA|[real (array)]}} Description: {{TAG|VDW_ALPHA}} defines the polarizability <math>\alpha_0</math> (bohr<math>^{3}</math>) for each species defined in the {{...")
08:28, 17 March 2022 Kresse talk contribs created page NTEMPER (Created page with "{{TAGDEF|NTEMPER|[integer]| 200}} Description: {{TAG|NTEMPER}} specified how often temperature swaps are attempted during parallel tempering. The flag must be used in combina...")
08:08, 17 March 2022 Kresse talk contribs created page LTEMPER (Created page with "{{TAGDEF|LTEMPER|[logical]|.FALSE.}} Description: {{TAG|LTEMPER}} specified whether parallel tempering is used. The flag must be used in combination with {{TAG|IMAGES}}. --...")
09:13, 11 March 2022 Huebsch talk contribs deleted page Specific hybrid functionals (content was: "*PBE0 {{TAG|LHFCALC}} = .TRUE. :With the defaults: {{TAG|AEXX}}=0.25, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.75, {{TAG|AGGAC}}=1.0 and {{TAG|ALDAC}}=1.0 :Using PBE {{FILE|POTCAR}} files or with the following additional entry in the {{FILE|INCAR}} file: {{TAG|GGA}} = PE *HSE03<ref name="heyd:jcp:03"/><ref name="heyd:jcp:04"/><ref name="heyd:jcp:06"/> {{TAG|LHFCALC}} = .TRUE. {{TAG|HFSCREEN}} = 0.3 :With the defaults: {{TAG|AEXX}}=0.25, {{TAG|AGGAX}}=1-{{TAG|AE...")
09:12, 11 March 2022 Huebsch talk contribs deleted page Hartree-Fock and HF/DFT hybrid functionals (content was: "== Hartree-Fock exchange == The non-local Hartree-Fock exchange energy, Ex, can be written as :<math> E_{\mathrm{x}}^{\mathrm{HF}}= -\frac{e^2}{2}\sum_{n\mathbf{k},m\mathbf{q}} f_{n\mathbf{k}} f_{m\mathbf{q}} \times \int\int d^3\mathbf{r} d^3\mathbf{r}' \frac{\psi_{n\mathbf{k}}^{*}(\mathbf{r})\psi_{m\mathbf{q}}^{*}(\mathbf{r}') \psi_{n\mathbf{k}}(\ma...", and the only contributor was "Mmars" (talk))
12:57, 10 March 2022 Ftran talk contribs moved page Downsampling of Hartree-Fock operator to Downsampling of the Hartree-Fock operator
12:39, 10 March 2022 Ftran talk contribs moved page Downsampling to Downsampling of Hartree-Fock operator
12:33, 10 March 2022 Ftran talk contribs created page Downsampling (Created page with " === Downsampling === Consider the description of a certain bulk system, using a supercell made up of <math>N</math> primitive cells, in such a...")
12:27, 10 March 2022 Ftran talk contribs created page List of hybrid functionals (Created page with "*PBE0 {{TAG|LHFCALC}} = .TRUE. :With the defaults: {{TAG|AEXX}}=0.25, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.75, {{TAG|AGGAC}}=1.0 and {{TAG|ALDAC}}=1.0 :Using PBE {{FILE|POTCAR}} fi...")
14:08, 4 February 2022 Huebsch talk contribs created page 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. * VASP cannot be compiled with the Fujitsu compiler....")
12:08, 1 February 2022 Tal talk contribs created page WPLASMAI (Created page with "{{TAGDEF|WPLASMAI|[real]|0}} Description: {{TAG|WPLASMAI}} sets the imaginary part of plasma frequency in eV. ---- If {{TAG|WPLASMAI}}>0 the Drude term is added to the densit...") Tag: Visual edit: Switched
10:30, 21 January 2022 Ftran talk contribs created page CPARAM (Created page with "{{TAGDEF|CPARAM|[real]|0.0093}} Description: The flag {{TAG|CPARAM}} allows to specify the value of the parameter <math>C</math> in the kernel of the non-local rVV10 correlat...")
09:51, 21 January 2022 Ftran talk contribs created page BPARAM (Created page with "{{TAGDEF|BPARAM|[real]|6.3}} Description: The flag {{TAG|BPARAM}} allows to specify the value of the parameter <math>b</math> in the kernel of the non-local rVV10 correlation...")
13:48, 20 January 2022 Huebsch talk contribs moved page Construction:LSCDM to LSCDM
13:14, 20 January 2022 Huebsch talk contribs moved page Construction:Makefile.include to Makefile.include without leaving a redirect
11:49, 20 January 2022 Huebsch talk contribs deleted page Makefile.include.linux pgi acc (content was: "<pre> # Precompiler options CPP_OPTIONS= -DHOST=\"LinuxPGI\" \ -DMPI -DMPI_BLOCK=8000 -DMPI_INPLACE -Duse_collective \ -DscaLAPACK \ -DCACHE_SIZE=4000 \ -Davoidalloc \ -Dvasp6 \ -Duse_bse_te \ -Dtbdyn \ -Dqd_emulate \ -Dfock_dblbuf \ -D_OPE...", and the only contributor was "Vaspmaster" (talk))
11:49, 20 January 2022 Huebsch talk contribs deleted page Makefile.include.linux pgi omp (content was: "<pre> # Precompiler options CPP_OPTIONS= -DHOST=\"LinuxPGI\" \ -DMPI -DMPI_BLOCK=8000 -DMPI_INPLACE -Duse_collective \ -DscaLAPACK \ -DCACHE_SIZE=4000 \ -Davoidalloc \ -Dvasp6 \ -Duse_bse_te \ -Dtbdyn \ -Dqd_emulate \ -Dfock_dblbuf \ -D_OPE...", and the only contributor was "Vaspmaster" (talk))