https://vasp.at/wiki/index.php?action=history&feed=atom&title=The_VASP_Manual 2026-04-11T17:22:25Z Revision history for this page on the wiki MediaWiki 1.40.1 https://vasp.at/wiki/index.php?title=The_VASP_Manual&diff=35271&oldid=prev 2026-03-20T11:06:43Z

<p><span dir="auto"><span class="autocomment">Featured topics</span></span></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 11:06, 20 March 2026</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l18">Line 18:</td> <td colspan="2" class="diff-lineno">Line 18:</td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|style=&quot;background-color:#DEC4EB; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| [[:Category:Theory| Theoretical background]]|| style=&quot;background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| We collect &#039;&#039;&#039;theory pages&#039;&#039;&#039; from all the different areas VASP offers functionalities. These can also be found in the corresponding category of the topic. For instance, the article on the [[Blocked-Davidson algorithm]] is also linked from the [[electronic minimization]] page.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|style=&quot;background-color:#DEC4EB; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| [[:Category:Theory| Theoretical background]]|| style=&quot;background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| We collect &#039;&#039;&#039;theory pages&#039;&#039;&#039; from all the different areas VASP offers functionalities. These can also be found in the corresponding category of the topic. For instance, the article on the [[Blocked-Davidson algorithm]] is also linked from the [[electronic minimization]] page.</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>|style="background-color:#DEC4EB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Calculation setup| Calculation setup]] || style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white" | The '''computational setup''' considers the [[installation]], the input and output [[files]], [[performance]], etc. To learn how to set up your calculation, it is probably best to look for a [[:Category:Howto|how-to page]], e.g., [[setting up an electronic minimization]], [[band-structure calculation using <del style="font-weight: bold; text-decoration: none;">hybrid functionals</del>]], [[constructing Wannier orbitals]], [[structure optimization]], etc.</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>|style="background-color:#DEC4EB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Calculation setup| Calculation setup]] || style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white" | The '''computational setup''' considers the [[installation]], the input and output [[files]], [[performance]], etc. To learn how to set up your calculation, it is probably best to look for a [[:Category:Howto|how-to page]], e.g., [[setting up an electronic minimization]], [[band-structure calculation using <ins style="font-weight: bold; text-decoration: none;">DFT</ins>]], [[constructing Wannier orbitals]], [[structure optimization]], etc.</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|style=&quot;background-color:#F1B3BA; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;|[[:Category:Electronic minimization| Electronic minimization]]|| style=&quot;background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| &#039;&#039;&#039;Electronic minimization&#039;&#039;&#039; is the central task in many calculations. Here, you find pages describing the [[self-consistency cycle]], different algorithms, e.g., [[blocked-Davidson algorithm]], [[RMM-DIIS]], [[direct optimization of the orbitals]], and related topics like [[preconditioning]], [[density mixing]], etc.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|style=&quot;background-color:#F1B3BA; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;|[[:Category:Electronic minimization| Electronic minimization]]|| style=&quot;background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| &#039;&#039;&#039;Electronic minimization&#039;&#039;&#039; is the central task in many calculations. Here, you find pages describing the [[self-consistency cycle]], different algorithms, e.g., [[blocked-Davidson algorithm]], [[RMM-DIIS]], [[direct optimization of the orbitals]], and related topics like [[preconditioning]], [[density mixing]], etc.</div></td></tr> </table>

Huebsch https://vasp.at/wiki/index.php?title=The_VASP_Manual&diff=32776&oldid=prev 2025-10-23T12:38:12Z

<p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 12:38, 23 October 2025</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l28">Line 28:</td> <td colspan="2" class="diff-lineno">Line 28:</td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|style=&quot;background-color:#F1B3BA; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| [[:Category:Exchange-correlation functionals|Exchange-correlation functionals]]|| style=&quot;background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| [[:Category:Exchange-correlation_functionals|LDA]], [[:Category:Exchange-correlation_functionals|GGA]], [[:Category:Exchange-correlation_functionals|meta-GGA]], [[:Category:DFT+U|DFT+U]], [[:Category:Hybrid functionals|hybrid functionals]], [[:Category:van_der_Waals_functionals|van der Waals functionals]].</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|style=&quot;background-color:#F1B3BA; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| [[:Category:Exchange-correlation functionals|Exchange-correlation functionals]]|| style=&quot;background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| [[:Category:Exchange-correlation_functionals|LDA]], [[:Category:Exchange-correlation_functionals|GGA]], [[:Category:Exchange-correlation_functionals|meta-GGA]], [[:Category:DFT+U|DFT+U]], [[:Category:Hybrid functionals|hybrid functionals]], [[:Category:van_der_Waals_functionals|van der Waals functionals]].</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>|style="background-color:#D9F8F5; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Symmetry| Symmetry and structure]]|| style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Crystal symmetry, [[:Category:Crystal momentum|reciprocal space]], surfaces, pair-correlation function for liquids, etc.</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>|style="background-color:#D9F8F5; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Symmetry| Symmetry and structure]]|| style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Crystal symmetry, [[:Category:Crystal momentum|reciprocal space]], <ins style="font-weight: bold; text-decoration: none;">[[:Category:2D materials|</ins>surfaces<ins style="font-weight: bold; text-decoration: none;">]]</ins>, pair-correlation function for liquids, etc.</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|style=&quot;background-color:#D9F8F5; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| [[:Category:Ionic minimization| Ionic minimization]]||style=&quot;background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| [[Structure optimization]], ionic-minimization methods, [[:Category:Forces|forces]], [[:Category:Transition States|transition states]], etc.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|style=&quot;background-color:#D9F8F5; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| [[:Category:Ionic minimization| Ionic minimization]]||style=&quot;background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| [[Structure optimization]], ionic-minimization methods, [[:Category:Forces|forces]], [[:Category:Transition States|transition states]], etc.</div></td></tr> </table>

Huebsch https://vasp.at/wiki/index.php?title=The_VASP_Manual&diff=30861&oldid=prev 2025-05-27T13:54:01Z

<p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 13:54, 27 May 2025</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l44">Line 44:</td> <td colspan="2" class="diff-lineno">Line 44:</td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|style=&quot;background-color:#BBCCF5; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| [[:Category:Electron-phonon_interactions | Electron-phonon interactions]]||style=&quot;background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| [[Bandgap_renormalization_due_to_electron-phonon_coupling | Band-structure renormalization]], [[Transport_coefficients_including_electron-phonon_scattering | transport]], [[Electron-phonon_interactions_from_Monte-Carlo_sampling |stochastic sampling]].</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|style=&quot;background-color:#BBCCF5; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| [[:Category:Electron-phonon_interactions | Electron-phonon interactions]]||style=&quot;background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| [[Bandgap_renormalization_due_to_electron-phonon_coupling | Band-structure renormalization]], [[Transport_coefficients_including_electron-phonon_scattering | transport]], [[Electron-phonon_interactions_from_Monte-Carlo_sampling |stochastic sampling]].</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>|style="background-color:#BBCCF5; padding:5px; border-style: solid; border-width: 15px; border-color: white"|  [[:Category:Linear response| Response theory]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Static and frequency-dependent [[:Category:Dielectric properties|dielectric properties]], Berry phases, spectroscopy (UV, VIS, X-ray), [[:Category:Phonons|phonons]], etc.</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>|style="background-color:#BBCCF5; padding:5px; border-style: solid; border-width: 15px; border-color: white"|  [[:Category:Linear response| Response theory]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Static and frequency-dependent [[:Category:Dielectric properties|dielectric properties]], Berry phases, spectroscopy (UV, VIS, <ins style="font-weight: bold; text-decoration: none;">[[:Category:XAS|</ins>X-ray<ins style="font-weight: bold; text-decoration: none;">]], [[:Category:NMR|NMR]]</ins>), [[:Category:Phonons|phonons]], etc.</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|style=&quot;background-color:#BBCCF5; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;|  [[:Category:Many-body perturbation theory| Many-body perturbation theory]]||style=&quot;background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| ACFDT, BSE, GW, MP2, cRPA.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|style=&quot;background-color:#BBCCF5; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;|  [[:Category:Many-body perturbation theory| Many-body perturbation theory]]||style=&quot;background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| ACFDT, BSE, GW, MP2, cRPA.</div></td></tr> </table>

Csheldon https://vasp.at/wiki/index.php?title=The_VASP_Manual&diff=30782&oldid=prev 2025-05-14T09:44:04Z

<p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 09:44, 14 May 2025</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l18">Line 18:</td> <td colspan="2" class="diff-lineno">Line 18:</td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|style=&quot;background-color:#DEC4EB; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| [[:Category:Theory| Theoretical background]]|| style=&quot;background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| We collect &#039;&#039;&#039;theory pages&#039;&#039;&#039; from all the different areas VASP offers functionalities. These can also be found in the corresponding category of the topic. For instance, the article on the [[Blocked-Davidson algorithm]] is also linked from the [[electronic minimization]] page.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|style=&quot;background-color:#DEC4EB; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| [[:Category:Theory| Theoretical background]]|| style=&quot;background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| We collect &#039;&#039;&#039;theory pages&#039;&#039;&#039; from all the different areas VASP offers functionalities. These can also be found in the corresponding category of the topic. For instance, the article on the [[Blocked-Davidson algorithm]] is also linked from the [[electronic minimization]] page.</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>|style="background-color:#DEC4EB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Calculation setup| Calculation setup]] || style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white" | The '''computational setup''' considers the [[installation]], the input and output [[files]], [[performance]], etc. To learn how to set up your calculation, it is probably best to look for a [[:Category:Howto|how-to page]], e.g., [[band-structure calculation using hybrid functionals]], [[constructing Wannier orbitals]], [[structure optimization]], etc.</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>|style="background-color:#DEC4EB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Calculation setup| Calculation setup]] || style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white" | The '''computational setup''' considers the [[installation]], the input and output [[files]], [[performance]], etc. To learn how to set up your calculation, it is probably best to look for a [[:Category:Howto|how-to page]], e.g.<ins style="font-weight: bold; text-decoration: none;">, [[setting up an electronic minimization]]</ins>, [[band-structure calculation using hybrid functionals]], [[constructing Wannier orbitals]], [[structure optimization]], etc.</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|style=&quot;background-color:#F1B3BA; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;|[[:Category:Electronic minimization| Electronic minimization]]|| style=&quot;background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| &#039;&#039;&#039;Electronic minimization&#039;&#039;&#039; is the central task in many calculations. Here, you find pages describing the [[self-consistency cycle]], different algorithms, e.g., [[blocked-Davidson algorithm]], [[RMM-DIIS]], [[direct optimization of the orbitals]], and related topics like [[preconditioning]], [[density mixing]], etc.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|style=&quot;background-color:#F1B3BA; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;|[[:Category:Electronic minimization| Electronic minimization]]|| style=&quot;background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| &#039;&#039;&#039;Electronic minimization&#039;&#039;&#039; is the central task in many calculations. Here, you find pages describing the [[self-consistency cycle]], different algorithms, e.g., [[blocked-Davidson algorithm]], [[RMM-DIIS]], [[direct optimization of the orbitals]], and related topics like [[preconditioning]], [[density mixing]], etc.</div></td></tr> </table>

Huebsch https://vasp.at/wiki/index.php?title=The_VASP_Manual&diff=30390&oldid=prev 2025-04-07T06:48:27Z

<p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 06:48, 7 April 2025</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l16">Line 16:</td> <td colspan="2" class="diff-lineno">Line 16:</td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>! scope=&quot;col&quot; class=&quot;unsortable&quot; style=&quot;padding:5px; border-style: solid; border-width: 15px; border-color: white&quot; | &#039;&#039;subtopics (amongst others)&#039;&#039;</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>! scope=&quot;col&quot; class=&quot;unsortable&quot; style=&quot;padding:5px; border-style: solid; border-width: 15px; border-color: white&quot; | &#039;&#039;subtopics (amongst others)&#039;&#039;</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>|style="background-color:#DEC4EB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Theory| Theoretical background]]|| style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| <del style="font-weight: bold; text-decoration: none;">In this category, we </del>collect '''theory pages''' from all the different areas VASP offers functionalities. These can also be <del style="font-weight: bold; text-decoration: none;">reached from </del>the corresponding category. For instance, the article on the [[Blocked-Davidson algorithm]] is also linked from the [[electronic minimization]] page.</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>|style="background-color:#DEC4EB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Theory| Theoretical background]]|| style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| <ins style="font-weight: bold; text-decoration: none;">We </ins>collect '''theory pages''' from all the different areas VASP offers functionalities. These can also be <ins style="font-weight: bold; text-decoration: none;">found in </ins>the corresponding category <ins style="font-weight: bold; text-decoration: none;">of the topic</ins>. For instance, the article on the [[Blocked-Davidson algorithm]] is also linked from the [[electronic minimization]] page.</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>|style="background-color:#DEC4EB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Calculation setup| Calculation setup]] || style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white" | <del style="font-weight: bold; text-decoration: none;">This category contains all pages and topics relevant to the </del>'''computational setup'''<del style="font-weight: bold; text-decoration: none;">. For instance, </del>[[installation]], [[files]], [[performance]], etc. To learn how to <del style="font-weight: bold; text-decoration: none;">setup </del>your calculation, it is probably best to look for a [[:Category:Howto|how-to page]], e.g. [[<del style="font-weight: bold; text-decoration: none;">Band</del>-structure calculation using hybrid functionals]].</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>|style="background-color:#DEC4EB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Calculation setup| Calculation setup]] || style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white" | <ins style="font-weight: bold; text-decoration: none;">The </ins>'''computational setup''' <ins style="font-weight: bold; text-decoration: none;">considers the </ins>[[installation]], <ins style="font-weight: bold; text-decoration: none;">the input and output </ins>[[files]], [[performance]], etc. To learn how to <ins style="font-weight: bold; text-decoration: none;">set up </ins>your calculation, it is probably best to look for a [[:Category:Howto|how-to page]], e.g.<ins style="font-weight: bold; text-decoration: none;">, </ins>[[<ins style="font-weight: bold; text-decoration: none;">band</ins>-structure calculation using hybrid functionals]]<ins style="font-weight: bold; text-decoration: none;">, [[constructing Wannier orbitals]], [[structure optimization]], etc</ins>.</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|style=&quot;background-color:#F1B3BA; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;|[[:Category:Electronic minimization| Electronic minimization]]|| style=&quot;background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| &#039;&#039;&#039;Electronic minimization&#039;&#039;&#039; is the central task in many calculations. Here, you find pages describing the [[self-consistency cycle]], different algorithms, e.g., [[blocked-Davidson algorithm]], [[RMM-DIIS]], [[direct optimization of the orbitals]], and related topics like [[preconditioning]], [[density mixing]], etc.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|style=&quot;background-color:#F1B3BA; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;|[[:Category:Electronic minimization| Electronic minimization]]|| style=&quot;background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| &#039;&#039;&#039;Electronic minimization&#039;&#039;&#039; is the central task in many calculations. Here, you find pages describing the [[self-consistency cycle]], different algorithms, e.g., [[blocked-Davidson algorithm]], [[RMM-DIIS]], [[direct optimization of the orbitals]], and related topics like [[preconditioning]], [[density mixing]], etc.</div></td></tr> </table>

Huebsch https://vasp.at/wiki/index.php?title=The_VASP_Manual&diff=30207&oldid=prev 2025-03-27T12:08:11Z

<p><span dir="auto"><span class="autocomment">Featured topics</span></span></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 12:08, 27 March 2025</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l46">Line 46:</td> <td colspan="2" class="diff-lineno">Line 46:</td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|style=&quot;background-color:#BBCCF5; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;|  [[:Category:Linear response| Response theory]]||style=&quot;background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| Static and frequency-dependent [[:Category:Dielectric properties|dielectric properties]], Berry phases, spectroscopy (UV, VIS, X-ray), [[:Category:Phonons|phonons]], etc.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|style=&quot;background-color:#BBCCF5; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;|  [[:Category:Linear response| Response theory]]||style=&quot;background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| Static and frequency-dependent [[:Category:Dielectric properties|dielectric properties]], Berry phases, spectroscopy (UV, VIS, X-ray), [[:Category:Phonons|phonons]], etc.</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>|style="background-color:#BBCCF5; padding:5px; border-style: solid; border-width: 15px; border-color: white"|  [[:Category:Many-body perturbation theory| Many-body perturbation theory]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| ACFDT, BSE, GW, MP2, <del style="font-weight: bold; text-decoration: none;">CRPA</del>.</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>|style="background-color:#BBCCF5; padding:5px; border-style: solid; border-width: 15px; border-color: white"|  [[:Category:Many-body perturbation theory| Many-body perturbation theory]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| ACFDT, BSE, GW, MP2, <ins style="font-weight: bold; text-decoration: none;">cRPA</ins>.</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>&lt;!--| [[:Category:Defects| Defects and doping]]||style=&quot;background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| Dipole corrections for defects in solids, VCA, etc.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>&lt;!--| [[:Category:Defects| Defects and doping]]||style=&quot;background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| Dipole corrections for defects in solids, VCA, etc.</div></td></tr> </table>

Kaltakm https://vasp.at/wiki/index.php?title=The_VASP_Manual&diff=29617&oldid=prev 2025-03-04T10:03:27Z

<p></p> <a href="https://vasp.at/wiki/index.php?title=The_VASP_Manual&amp;diff=29617&amp;oldid=29516">Show changes</a>

Csheldon https://vasp.at/wiki/index.php?title=The_VASP_Manual&diff=29516&oldid=prev 2025-02-28T13:29:03Z

<p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 13:29, 28 February 2025</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l13">Line 13:</td> <td colspan="2" class="diff-lineno">Line 13:</td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>{| style=&quot;width: 100%&quot; class=&quot;sortable wikitable&quot;</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>{| style=&quot;width: 100%&quot; class=&quot;sortable wikitable&quot;</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>! scope="col" style="padding:5px; border-style: solid; border-width: 15px; border-color: white" | '''Category'''</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>! scope="col" style="<ins style="font-weight: bold; text-decoration: none;">width: 20%; </ins>padding:5px; border-style: solid; border-width: 15px; border-color: white" | '''Category'''</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>! scope=&quot;col&quot; class=&quot;unsortable&quot; style=&quot;padding:5px; border-style: solid; border-width: 15px; border-color: white&quot; | &#039;&#039;subtopics (amongst others)&#039;&#039;</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>! scope=&quot;col&quot; class=&quot;unsortable&quot; style=&quot;padding:5px; border-style: solid; border-width: 15px; border-color: white&quot; | &#039;&#039;subtopics (amongst others)&#039;&#039;</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>|style="background-color:#EADEEF; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Theory| Theoretical background]]|| style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| <del style="font-weight: bold; text-decoration: none;">[[Pseudopotentials]]</del>, [[<del style="font-weight: bold; text-decoration: none;">projector</del>-<del style="font-weight: bold; text-decoration: none;">augmented-wave formalism| PAW formalism]],  [[phonons]], [[Machine_learning_force_field:_Theory |machine learning force fields</del>]]<del style="font-weight: bold; text-decoration: none;">, </del>[[<del style="font-weight: bold; text-decoration: none;">Hybrid functionals: formalism|hybrid functionals</del>]]<del style="font-weight: bold; text-decoration: none;">, [[GW approximation of Hedin's equations|GW approximation]], etc</del>.</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>|style="background-color:#EADEEF; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Theory| Theoretical background]]|| style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| <ins style="font-weight: bold; text-decoration: none;">In this category, we collect '''theory pages''' from all the different areas VASP offers functionalities. These can also be reached from the corresponding category. For instance</ins>, <ins style="font-weight: bold; text-decoration: none;">the article on the </ins>[[<ins style="font-weight: bold; text-decoration: none;">Blocked</ins>-<ins style="font-weight: bold; text-decoration: none;">Davidson algorithm</ins>]] <ins style="font-weight: bold; text-decoration: none;">is also linked from the </ins>[[<ins style="font-weight: bold; text-decoration: none;">electronic minimization</ins>]] <ins style="font-weight: bold; text-decoration: none;">page</ins>.</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>|style="background-color:#EADEEF; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Calculation setup| Calculation setup]] || style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white" | [[<del style="font-weight: bold; text-decoration: none;">Installation</del>]], [[<del style="font-weight: bold; text-decoration: none;">input </del>files]], [[<del style="font-weight: bold; text-decoration: none;">pseudopotentials</del>]], <del style="font-weight: bold; text-decoration: none;">[[:Category:Output Files|output files]]</del>, [[:Category:<del style="font-weight: bold; text-decoration: none;">INCAR tag</del>|<del style="font-weight: bold; text-decoration: none;">INCAR tags</del>]], [[<del style="font-weight: bold; text-decoration: none;">:Category:Howto|How to's</del>]]<del style="font-weight: bold; text-decoration: none;">, etc</del>.</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>|style="background-color:#EADEEF; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Calculation setup| Calculation setup]] || style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white" | <ins style="font-weight: bold; text-decoration: none;">This category contains all pages and topics relevant to the '''computational setup'''. For instance, </ins>[[<ins style="font-weight: bold; text-decoration: none;">installation</ins>]], [[files]], [[<ins style="font-weight: bold; text-decoration: none;">performance</ins>]], <ins style="font-weight: bold; text-decoration: none;">etc. To learn how to setup your calculation</ins>, <ins style="font-weight: bold; text-decoration: none;">it is probably best to look for a </ins>[[:Category:<ins style="font-weight: bold; text-decoration: none;">Howto</ins>|<ins style="font-weight: bold; text-decoration: none;">how-to page</ins>]], <ins style="font-weight: bold; text-decoration: none;">e.g. </ins>[[<ins style="font-weight: bold; text-decoration: none;">Band-structure calculation using hybrid functionals</ins>]].</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>|style="background-color:#F6D5DB; padding:5px; border-style: solid; border-width: 15px; border-color: white"|[[:Category:Electronic minimization| Electronic minimization]]|| style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[<del style="font-weight: bold; text-decoration: none;">Self</del>-consistency cycle]], [[blocked-Davidson algorithm]], [[RMM-DIIS]], [[direct optimization of the orbitals]], [[preconditioning]], [[density mixing]], etc.</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>|style="background-color:#F6D5DB; padding:5px; border-style: solid; border-width: 15px; border-color: white"|[[:Category:Electronic minimization| Electronic minimization]]|| style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| <ins style="font-weight: bold; text-decoration: none;">'''Electronic minimization''' is the central task in many calculations. Here, you find pages describing the </ins>[[<ins style="font-weight: bold; text-decoration: none;">self</ins>-consistency cycle]]<ins style="font-weight: bold; text-decoration: none;">, different algorithms, e.g.</ins>, [[blocked-Davidson algorithm]], [[RMM-DIIS]], [[direct optimization of the orbitals]], <ins style="font-weight: bold; text-decoration: none;">and related topics like </ins>[[preconditioning]], [[density mixing]], etc.</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|style=&quot;background-color:#F6D5DB; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| [[:Category:Electronic ground-state properties| Electronic ground-state properties]]|| style=&quot;background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| [[:Category:Band structure|Band structure]], [[:Category:Density of states |density of states]], partial DOS and on-site charge and magnetization ({{TAG|LORBIT}}), [[:Category:Electrostatics |electrostatics]], [[:Category:Charge density|charge density]], [[:Category:Potential|potential]], etc.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|style=&quot;background-color:#F6D5DB; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| [[:Category:Electronic ground-state properties| Electronic ground-state properties]]|| style=&quot;background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| [[:Category:Band structure|Band structure]], [[:Category:Density of states |density of states]], partial DOS and on-site charge and magnetization ({{TAG|LORBIT}}), [[:Category:Electrostatics |electrostatics]], [[:Category:Charge density|charge density]], [[:Category:Potential|potential]], etc.</div></td></tr> </table>

Huebsch https://vasp.at/wiki/index.php?title=The_VASP_Manual&diff=29382&oldid=prev 2025-02-27T15:13:17Z

<p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 15:13, 27 February 2025</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l26">Line 26:</td> <td colspan="2" class="diff-lineno">Line 26:</td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|style=&quot;background-color:#F6D5DB; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| [[:Category:Magnetism| Spin degree of freedom]]|| style=&quot;background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| Spin-orbit coupling, noncollinear magnetism, spin spirals, constrained magnetism, etc.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|style=&quot;background-color:#F6D5DB; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| [[:Category:Magnetism| Spin degree of freedom]]|| style=&quot;background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| Spin-orbit coupling, noncollinear magnetism, spin spirals, constrained magnetism, etc.</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>|style="background-color:#F6D5DB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Exchange-correlation functionals|Exchange-correlation functionals]]|| style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:<del style="font-weight: bold; text-decoration: none;">GGA</del>|LDA]], [[:Category:<del style="font-weight: bold; text-decoration: none;">GGA</del>|GGA]], [[:Category:<del style="font-weight: bold; text-decoration: none;">meta</del>-<del style="font-weight: bold; text-decoration: none;">GGA</del>|meta-GGA]], [[:Category:DFT+U|DFT+U]], [[:Category:Hybrid functionals|hybrid functionals]], [[:Category:van_der_Waals_functionals|van der Waals functionals]].</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>|style="background-color:#F6D5DB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Exchange-correlation functionals|Exchange-correlation functionals]]|| style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:<ins style="font-weight: bold; text-decoration: none;">Exchange-correlation_functionals</ins>|LDA]], [[:Category:<ins style="font-weight: bold; text-decoration: none;">Exchange-correlation_functionals</ins>|GGA]], [[:Category:<ins style="font-weight: bold; text-decoration: none;">Exchange</ins>-<ins style="font-weight: bold; text-decoration: none;">correlation_functionals</ins>|meta-GGA]], [[:Category:DFT+U|DFT+U]], [[:Category:Hybrid functionals|hybrid functionals]], [[:Category:van_der_Waals_functionals|van der Waals functionals]].</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|style=&quot;background-color:#EDFAF9; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| [[:Category:Symmetry| Symmetry and structure]]|| style=&quot;background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| Crystal symmetry, [[:Category:Crystal momentum|reciprocal space]], surfaces, pair-correlation function for liquids, etc.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|style=&quot;background-color:#EDFAF9; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| [[:Category:Symmetry| Symmetry and structure]]|| style=&quot;background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| Crystal symmetry, [[:Category:Crystal momentum|reciprocal space]], surfaces, pair-correlation function for liquids, etc.</div></td></tr> </table>

Ftran https://vasp.at/wiki/index.php?title=The_VASP_Manual&diff=28887&oldid=prev 2025-02-25T14:25:51Z

<p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 14:25, 25 February 2025</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l30">Line 30:</td> <td colspan="2" class="diff-lineno">Line 30:</td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|style=&quot;background-color:#EDFAF9; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| [[:Category:Symmetry| Symmetry and structure]]|| style=&quot;background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| Crystal symmetry, [[:Category:Crystal momentum|reciprocal space]], surfaces, pair-correlation function for liquids, etc.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|style=&quot;background-color:#EDFAF9; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| [[:Category:Symmetry| Symmetry and structure]]|| style=&quot;background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| Crystal symmetry, [[:Category:Crystal momentum|reciprocal space]], surfaces, pair-correlation function for liquids, etc.</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>|style="background-color:#EDFAF9; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Ionic minimization| Ionic <del style="font-weight: bold; text-decoration: none;">mimimization</del>]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[Structure optimization]], ionic-<del style="font-weight: bold; text-decoration: none;">mimimization </del>methods, [[:Category:Forces|forces]], [[:Category:Transition States|transition states]], etc.</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>|style="background-color:#EDFAF9; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Ionic minimization| Ionic <ins style="font-weight: bold; text-decoration: none;">minimization</ins>]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[Structure optimization]], ionic-<ins style="font-weight: bold; text-decoration: none;">minimization </ins>methods, [[:Category:Forces|forces]], [[:Category:Transition States|transition states]], etc.</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|-</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|style=&quot;background-color:#EDFAF9; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| [[:Category:Molecular dynamics| Molecular dynamics]]||style=&quot;background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| Barostats, [[:Category:Thermostats|thermostats]], [[:Category:Ensembles|ensembles]], etc.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|style=&quot;background-color:#EDFAF9; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| [[:Category:Molecular dynamics| Molecular dynamics]]||style=&quot;background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white&quot;| Barostats, [[:Category:Thermostats|thermostats]], [[:Category:Ensembles|ensembles]], etc.</div></td></tr> </table>

Ftran