User contributions for Mmars
5 June 2012
- 11:5011:50, 5 June 2012 diff hist +56 Constraining local magnetic moments No edit summary
- 11:4911:49, 5 June 2012 diff hist +1,055 N Constraining local magnetic moments Created page with 'Description: ---- *INCAR <pre> SYSTEM = Fe dimer ISTART = 0 ISYM = 0 LNONCOLLINEAR = .TRUE. MAGMOM = 0 0 3 0 0 3 VOSKOWN = 1 LORBIT …'
- 11:4711:47, 5 June 2012 diff hist +731 N Spin-orbit coupling in a Ni monolayer Created page with 'Description: Spin-orbit coupling (SOC) in a freestanding Ni monolayer. ---- *INCAR <pre> SYSTEM = Ni (100) monolayer ISTART = 0 ENCUT = 270.00 LNONCOLLINEA…'
- 11:4511:45, 5 June 2012 diff hist +731 N Spin-orbit coupling in a Fe monolayer Created page with 'Description: Spin-orbit coupling (SOC) in a freestanding Fe monolayer. ---- *INCAR <pre> SYSTEM = Fe (100) monolayer ISTART = 0 ENCUT = 270.00 LNONCOLLINEA…'
- 11:3711:37, 5 June 2012 diff hist +897 N NiO LSDA+U Created page with 'Description: antiferromagnetic NiO in the LSDA+U (Dudarev's approach). ---- *INCAR <pre> SYSTEM = NiO ISTART = 0 ISPIN = 2 MAGMOM = 2.0 -2.0 2*0 ENMAX = 250.0 ED…'
- 11:3111:31, 5 June 2012 diff hist +674 N NiO Created page with 'Description: NiO, an antiferromagnet. ---- *INCAR <pre> SYSTEM = NiO ISTART = 0 ISPIN = 2 MAGMOM = 2.0 -2.0 2*0 ENMAX = 250.0 EDIFF = 1E-3 ISMEAR = -5 AMI…'
- 11:2911:29, 5 June 2012 diff hist +15 Fcc Ni (revisited) No edit summary
- 11:2811:28, 5 June 2012 diff hist +555 N Fcc Ni (revisited) Created page with 'Description: spin polarized fcc Ni. ---- *INCAR <pre> SYSTEM = Ni fcc bulk ISTART = 0 ISPIN = 2 MAGMOM = 1.0 ISMEAR = -5 VOSKOWN = 1 LORBIT = 11 </pre> *KPOINTS <pre> k…'
- 11:1611:16, 5 June 2012 diff hist +1,748 N Vibrational frequencies of CO on Ni 111 surface Created page with 'Description: compute the vibrational frequencies of CO@Ni(111) (on top). ---- *INCAR <pre> SYSTEM= CO on Ni111 - frequencies general: ENMAX = 400 ISMEAR = 2 ; SIG…'
- 11:1211:12, 5 June 2012 diff hist 0 Ni 111 surface high precision No edit summary
- 11:1211:12, 5 June 2012 diff hist +1,810 N Partial DOS of CO on Ni 111 surface Created page with 'Description: compute the work function and partial DOS of a CO@Ni (111) surface, adsorbed on top. ---- *INCAR <pre> general: ENMAX = 400 SYSTEM = CO adsorption on Ni(111) …'
- 11:0811:08, 5 June 2012 diff hist +961 N Ni 111 surface high precision Created page with 'Description: compute the work function of a Ni (111) surface. ---- *INCAR <pre> ENMAX = 400 general: SYSTEM = clean nickel (111) surface ISTART = 0 ICHARG = 2 IS…'
- 10:5910:59, 5 June 2012 diff hist +1,078 N CO on Ni 111 surface Created page with 'Description: adsorb a CO molecule at the top site of a Ni (111) surface. ---- *INCAR <pre> ISTART = 0 ICHARG = 2 general: SYSTEM = CO adsorption on Ni(111) ENMAX …'
- 10:5710:57, 5 June 2012 diff hist +964 N Ni 111 surface relaxation Created page with 'Description: relax the first two layers of a Ni (111) surface. ---- *INCAR <pre> general: ISTART = 0 ICHARG = 2 SYSTEM = clean (111) surface ENMAX = 270 ISMEAR …'
- 10:5510:55, 5 June 2012 diff hist +30 Ni 100 surface bandstructure No edit summary
- 10:5410:54, 5 June 2012 diff hist +1,998 N Ni 100 surface bandstructure Created page with 'Description: the bandstructure of a Ni (100) surface. ---- *INCAR <pre> ICHARG = 11 general: SYSTEM = clean (100) nickel surface ENMAX = 270 ISMEAR = 2 ; SIGMA =…'
- 10:4510:45, 5 June 2012 diff hist +1,550 N Ni 100 surface DOS Created page with 'Description: the local density of states (LDOS) of a Ni (100) surface. ---- *INCAR <pre> general: SYSTEM = clean (100) Ni surface ISMEAR = -5 ALGO=V spin: ISPIN…'
- 10:4210:42, 5 June 2012 diff hist +932 N Ni 100 surface relaxation Created page with 'Description: relax the first two layers of a Ni (100) surface. ---- *INCAR <pre> ISTART = 0; ICHARG = 2 general: SYSTEM = clean Ni(100) surface ENCUT = 270 ISMEA…'
- 10:2310:23, 5 June 2012 diff hist −22 Liquid Si - Freezing No edit summary
- 10:2310:23, 5 June 2012 diff hist +183 Liquid Si - Freezing No edit summary
- 10:2210:22, 5 June 2012 diff hist +4,185 N Liquid Si - Freezing Created page with 'Description: <tt>script</tt> performs molecular dynamics runs on liquid Si a decreasing temperatures, starting at 2000 K and ending at 800 K. This should contain the transition f…'
19 July 2011
- 23:5523:55, 19 July 2011 diff hist +1,001 N LORBIT Created page with '{{TAGDEF|LORBIT|0 {{!}} 1 {{!}} 2 {{!}} 5 {{!}} 10 {{!}} 11 {{!}} 12 | None }} Description: {{TAG|LORBIT}}, together with an appropriate {{TAG|RWIGS}}, determines whether the {{…'
- 23:0323:03, 19 July 2011 diff hist 0 I CONSTRAINED M No edit summary
- 12:4312:43, 19 July 2011 diff hist −16 LSORBIT No edit summary
1 June 2011
- 00:1600:16, 1 June 2011 diff hist +4 SAXIS No edit summary
- 00:1400:14, 1 June 2011 diff hist +5,739 SAXIS No edit summary
- 00:0800:08, 1 June 2011 diff hist +81 LSORBIT No edit summary
31 May 2011
- 23:5723:57, 31 May 2011 diff hist +16 SAXIS →Related Tags and Sections
- 23:5423:54, 31 May 2011 diff hist +251 N SAXIS Created page with '{{TAGDEF|SAXIS|[real array]| 0+ 0 1}} Description: {{TAG|SAXIS}} specifies the quantisation axis for noncollinear spins. ---- == Related Tags and Sections == {{TAG|LSORBIT}}, {{…'
26 May 2011
- 02:2802:28, 26 May 2011 diff hist +1 ISMEAR No edit summary
- 02:2802:28, 26 May 2011 diff hist +1 FERWE No edit summary
- 02:2802:28, 26 May 2011 diff hist +1 FERDO No edit summary
25 May 2011
- 17:4817:48, 25 May 2011 diff hist −8 NFREE No edit summary
- 17:4817:48, 25 May 2011 diff hist −8 SPRING No edit summary
- 17:2217:22, 25 May 2011 diff hist 0 FERDO →Related Tags and Sections
- 17:2217:22, 25 May 2011 diff hist −25 FERDO No edit summary
- 17:2117:21, 25 May 2011 diff hist +657 N FERDO Created page with '{{TAGDEF|FERDO|[real array]}} Description: {{TAG|FERDO}} sets the occupancies of the states in the down-spin channel for {{TAG|ISMEAR}}=-2 and {{TAG|ISPIN}}=2. ---- To set the o…'
- 17:1817:18, 25 May 2011 diff hist −20 ISMEAR No edit summary
- 17:1717:17, 25 May 2011 diff hist +245 FERWE No edit summary
- 17:1017:10, 25 May 2011 diff hist +50 ISMEAR No edit summary
- 16:5616:56, 25 May 2011 diff hist +475 N FERWE Created page with '{{TAGDEF|FERWE|[real array]}} Description: {{TAG|FERWE}} sets the occupancies of the states for {{TAG|ISMEAR}}=-2. ---- In case of spin-polarized calculations ({{TAG|ISPIN}}=2),…'
- 16:2216:22, 25 May 2011 diff hist +84 ISMEAR No edit summary
24 May 2011
- 14:0614:06, 24 May 2011 diff hist −1 SIGMA No edit summary
23 May 2011
- 20:2520:25, 23 May 2011 diff hist +205 N SIGMA Created page with '{{TAGDEF|SIGMA|[real]|0.2}} Description: {{TAG|SIGMA}} determines the width of the smearing in eV. ---- == Related Tags and Sections == {{TAG|ISMEAR}} ---- [[The_VASP_Manual|Con…'
- 16:5816:58, 23 May 2011 diff hist +743 ISMEAR No edit summary
- 16:5116:51, 23 May 2011 diff hist +7 ISMEAR No edit summary
- 16:4716:47, 23 May 2011 diff hist +2,554 ISMEAR No edit summary
- 16:3416:34, 23 May 2011 diff hist +167 ISMEAR No edit summary
- 16:2916:29, 23 May 2011 diff hist +484 ISMEAR No edit summary
- 16:1216:12, 23 May 2011 diff hist +1 ISMEAR No edit summary
- 16:1216:12, 23 May 2011 diff hist +710 ISMEAR No edit summary
- 01:2601:26, 23 May 2011 diff hist +30 ISMEAR No edit summary
22 May 2011
- 23:2023:20, 22 May 2011 diff hist +649 N ISMEAR Created page with '{{TAGDEF|ISMEAR|-5 {{!}} -4 {{!}} -3 {{!}} -2 {{!}} -1 {{!}} 0 {{!}} [integer]>0 |1}} Description: {{TAG|ISMEAR}} determines how the partial occupancies ''f''<sub>n'''k'''</sub>…'
7 April 2011
- 09:0909:09, 7 April 2011 diff hist −11 LWRITE MMN AMN No edit summary
6 April 2011
- 23:1423:14, 6 April 2011 diff hist +32 LWRITE MMN AMN No edit summary
- 23:1323:13, 6 April 2011 diff hist +393 LWRITE MMN AMN No edit summary
- 23:0923:09, 6 April 2011 diff hist +410 N LWRITE MMN AMN Created page with '{{TAGDEF|LWRITE_MMN_AMN|.TRUE. {{!}} .FALSE.}} {{DEF|LWRITE_MMN_AMN|.TRUE.|if {{TAG|LWANNIER90}}{{=}}.TRUE.|.FALSE.|otherwise}} Description: {{TAG|LWRITE_MMN_AMN}}=.TRUE. tells …'
- 22:5722:57, 6 April 2011 diff hist +757 LWANNIER90 RUN No edit summary
- 22:3222:32, 6 April 2011 diff hist +24 LWANNIER90 No edit summary
- 22:3122:31, 6 April 2011 diff hist +25 LWANNIER90 RUN No edit summary
- 22:2822:28, 6 April 2011 diff hist +382 N LWANNIER90 RUN Created page with '{{TAGDEF|LWANNIER90_RUN|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: {{TAG|LWANNIER90_RUN}} runs <tt>wannier_setup</tt> (see {{TAG|LWANNIER90}}=.TRUE.) and subsequently executes …'
5 April 2011
- 14:2314:23, 5 April 2011 diff hist −22 LWANNIER90 No edit summary
- 14:1814:18, 5 April 2011 diff hist +166 LWANNIER90 No edit summary
- 14:1014:10, 5 April 2011 diff hist +16 LWANNIER90 No edit summary
- 14:0914:09, 5 April 2011 diff hist +200 LWANNIER90 No edit summary
- 14:0614:06, 5 April 2011 diff hist +2 LWANNIER90 No edit summary
- 11:3911:39, 5 April 2011 diff hist 0 LWANNIER90 No edit summary
- 11:3911:39, 5 April 2011 diff hist −35 LWANNIER90 No edit summary
- 11:3811:38, 5 April 2011 diff hist +7 LWANNIER90 No edit summary
- 11:3811:38, 5 April 2011 diff hist +35 LWANNIER90 No edit summary
- 11:3611:36, 5 April 2011 diff hist +1 LWANNIER90 No edit summary
- 11:3511:35, 5 April 2011 diff hist +2,124 LWANNIER90 No edit summary
- 10:5610:56, 5 April 2011 diff hist +449 LWANNIER90 No edit summary
- 10:4610:46, 5 April 2011 diff hist +116 LWANNIER90 No edit summary
- 10:4310:43, 5 April 2011 diff hist +160 LWANNIER90 No edit summary
- 10:4010:40, 5 April 2011 diff hist +290 LWANNIER90 No edit summary
- 10:3310:33, 5 April 2011 diff hist +39 N LWANNIER90 Created page with '{{TAGDEF|LWANNIER90|[logical]|.FALSE.}}'
29 March 2011
- 23:4523:45, 29 March 2011 diff hist +940 N EBREAK Created page with '{{TAGDEF|EBREAK|[real]|{{TAG|EDIFF}}/{{TAG|NBANDS}}/4}} Description: {{TAG|EBREAK}} specifies an absolute stopping criterion for the optimization of an eigenvalue. ---- The tags…'
- 23:4123:41, 29 March 2011 diff hist −16 DEPER →Related Tags and Sections
- 23:3923:39, 29 March 2011 diff hist +4 DEPER No edit summary
- 23:3823:38, 29 March 2011 diff hist +1,010 N DEPER Created page with '{{TAGDEF|DEPER|[real]|0.3}} Description: {{TAG|DEPER}} specifies a relative stopping criterion for optimization of an eigenvalue. ---- The tags {{TAG|DEPER}}, {{TAG|WEIMIN}}, an…'
- 23:3423:34, 29 March 2011 diff hist −21 WEIMIN No edit summary
- 23:3223:32, 29 March 2011 diff hist +884 WEIMIN No edit summary
- 23:2723:27, 29 March 2011 diff hist +354 N WEIMIN Created page with '{{TAGDEF|WEIMIN|[real]}} {{DEF|WEIMIN|0.001|for {{TAG|IBRION}}≥0|0|for {{TAG|IBRION}}{{=}}−1}} Description: {{TAG|WEIMIN}} specifies the maximum weight for a band to be…'
- 23:1823:18, 29 March 2011 diff hist −1 NSIM →Related Tags and Sections
- 23:1823:18, 29 March 2011 diff hist −1 NDAV No edit summary
- 23:1723:17, 29 March 2011 diff hist +251 N NDAV Created page with '{{TAGDEF|NDAV|[integer]|4}} Description: {{TAG|NDAV}} sets the maximum number of iterative steps per bands per RMM-DIIS step ({{TAG|IALGO}}=4X). ---- == Related Tags and Section…'
- 23:0823:08, 29 March 2011 diff hist +1 NSIM No edit summary
- 23:0823:08, 29 March 2011 diff hist +725 N NSIM Created page with '{{TAGDEF|NSIM|[integer]|4}} Description: {{TAG|NSIM}} sets the number of band that are optimized simultaneously by the RMM-DIIS algorithm. ---- The RMM-DIIS algorithm ({{TAG|IAL…'
- 22:5422:54, 29 March 2011 diff hist 0 NFREE No edit summary
- 22:5322:53, 29 March 2011 diff hist +18 NFREE No edit summary
- 22:5222:52, 29 March 2011 diff hist −7 NFREE No edit summary
- 22:5122:51, 29 March 2011 diff hist −8 NFREE No edit summary
- 22:4922:49, 29 March 2011 diff hist −1 SPRING No edit summary
- 22:4822:48, 29 March 2011 diff hist +2 NBLOCK No edit summary
- 22:4722:47, 29 March 2011 diff hist +10 KBLOCK No edit summary
- 22:4722:47, 29 March 2011 diff hist −4 NBLOCK No edit summary
- 22:4722:47, 29 March 2011 diff hist +4 NBLOCK →Related Tags and Sections
- 22:4522:45, 29 March 2011 diff hist −10 KBLOCK No edit summary
- 22:4522:45, 29 March 2011 diff hist −10 NBLOCK No edit summary
- 22:3122:31, 29 March 2011 diff hist +24 TEEND No edit summary
- 22:3022:30, 29 March 2011 diff hist 0 TEEND No edit summary
- 22:3022:30, 29 March 2011 diff hist +309 N TEEND Created page with '{{TAGDEF|TEEND|[real]|{{TAG|TEBEG}}}} Description: {{TAG|TEBEG}} sets the final temperature for an ab-initio molecular dynamics run ({{TAG|IBRION}}=0). ---- == Related Tags and …'
- 22:2122:21, 29 March 2011 diff hist +16 TEBEG No edit summary
- 22:1922:19, 29 March 2011 diff hist +1,360 N TEBEG Created page with '{{TAGDEF|TEBEG|[real]|0}} Description: {{TAG|TEBEG}} sets the start temperature for an ab-initio molecular dynamics run ({{TAG|IBRION}}=0). ---- If no initial velocities are sup…'
- 19:2819:28, 29 March 2011 diff hist +14 NOMEGAR No edit summary
- 19:2719:27, 29 March 2011 diff hist +3 NOMEGAR No edit summary
- 19:2619:26, 29 March 2011 diff hist +8 NOMEGAR No edit summary
- 19:0319:03, 29 March 2011 diff hist +5 SMASS No edit summary
- 19:0319:03, 29 March 2011 diff hist +1 SMASS No edit summary
- 19:0219:02, 29 March 2011 diff hist −65 SMASS No edit summary
- 19:0019:00, 29 March 2011 diff hist +52 SMASS →References
- 18:5618:56, 29 March 2011 diff hist +12 SMASS →References
- 18:5518:55, 29 March 2011 diff hist +1 SMASS No edit summary
- 18:5418:54, 29 March 2011 diff hist +2,551 SMASS No edit summary
28 March 2011
- 10:2610:26, 28 March 2011 diff hist +176 SMASS No edit summary
- 08:3608:36, 28 March 2011 diff hist +186 N SMASS Created page with '{{TAGDEF|SMASS|-3 {{!}} -2 {{!}} -1 {{!}} [real] ≥ 0|-3}} Description: ---- == Related Tags and Sections == ---- Contents Category:INCAR[[Category:Dy…'
27 March 2011
- 19:3419:34, 27 March 2011 diff hist −5 The VASP Manual No edit summary
- 19:3319:33, 27 March 2011 diff hist +1 The VASP Manual No edit summary
- 19:3319:33, 27 March 2011 diff hist +4 The VASP Manual No edit summary
- 19:3119:31, 27 March 2011 diff hist +3 The VASP Manual No edit summary
- 16:3916:39, 27 March 2011 diff hist +63 The VASP Manual →Output
- 16:3716:37, 27 March 2011 diff hist +16 The VASP Manual →Output
- 16:3416:34, 27 March 2011 diff hist +1 The VASP Manual No edit summary
- 16:3416:34, 27 March 2011 diff hist −46 The VASP Manual No edit summary
- 16:3416:34, 27 March 2011 diff hist −25 The VASP Manual No edit summary
- 16:1116:11, 27 March 2011 diff hist +40 The VASP Manual →Output
- 16:0716:07, 27 March 2011 diff hist −5 The VASP Manual →Howto's
- 16:0616:06, 27 March 2011 diff hist −6 The VASP Manual →Getting started
- 16:0616:06, 27 March 2011 diff hist +22 The VASP Manual →Getting started
- 16:0516:05, 27 March 2011 diff hist +48 The VASP Manual →Getting started
- 16:0416:04, 27 March 2011 diff hist +19 The VASP Manual →Getting started
- 16:0316:03, 27 March 2011 diff hist +6 The VASP Manual →About this manual
- 16:0216:02, 27 March 2011 diff hist −38 The VASP Manual No edit summary
- 15:5815:58, 27 March 2011 diff hist −44 The VASP Manual No edit summary
- 15:5615:56, 27 March 2011 diff hist −3 The VASP Manual →Installation and validation
- 15:5515:55, 27 March 2011 diff hist +47 The VASP Manual No edit summary
- 15:5315:53, 27 March 2011 diff hist +139 The VASP Manual →Installation and validation
- 15:4615:46, 27 March 2011 diff hist −2 The VASP Manual →About this manual
- 15:4615:46, 27 March 2011 diff hist +1 The VASP Manual →About this manual
- 15:4515:45, 27 March 2011 diff hist +2 The VASP Manual →About this manual
- 15:4115:41, 27 March 2011 diff hist +18 The VASP Manual →Postprocessing
- 15:4015:40, 27 March 2011 diff hist +153 The VASP Manual No edit summary
- 15:3815:38, 27 March 2011 diff hist 0 The VASP Manual →Output
- 15:3715:37, 27 March 2011 diff hist −1 The VASP Manual →Output
- 15:3715:37, 27 March 2011 diff hist +15 The VASP Manual →Output
- 15:3615:36, 27 March 2011 diff hist +49 The VASP Manual →Output
- 15:3415:34, 27 March 2011 diff hist +155 The VASP Manual →Output
- 15:2815:28, 27 March 2011 diff hist +18 The VASP Manual →Output
- 15:2215:22, 27 March 2011 diff hist +27 The VASP Manual →Input
- 15:2115:21, 27 March 2011 diff hist +26 The VASP Manual →Input
- 15:2015:20, 27 March 2011 diff hist +9 The VASP Manual →Input
- 15:2015:20, 27 March 2011 diff hist −14 The VASP Manual →Input
- 15:2015:20, 27 March 2011 diff hist +32 The VASP Manual →Input
- 14:2314:23, 27 March 2011 diff hist +87 The VASP Manual →Further reading and additional documentation
- 14:2214:22, 27 March 2011 diff hist +45 The VASP Manual No edit summary
- 14:2214:22, 27 March 2011 diff hist +52 The VASP Manual No edit summary
- 14:1514:15, 27 March 2011 diff hist +10 The VASP Manual →The VASP workshop
- 14:1414:14, 27 March 2011 diff hist +37 The VASP Manual →Getting started
- 14:1314:13, 27 March 2011 diff hist −1,776 The VASP Manual No edit summary
- 14:1214:12, 27 March 2011 diff hist +1,848 N VASP workshop 2003 Created page with '=== Lectures === [http://cms.mpi.univie.ac.at/vasp-workshop/slides/comput_mat.pdf Introduction to Computational Materials] [http://cms.mpi.univie.ac.at/vasp-workshop/slides/dft_…'
- 14:0614:06, 27 March 2011 diff hist +91 N Category:Files Created page with 'All VASP input and output files. ---- Contents Files'
- 13:4513:45, 27 March 2011 diff hist −4 The VASP Manual →Exercises
- 13:4413:44, 27 March 2011 diff hist +657 The VASP Manual →The VASP workshop
- 13:3113:31, 27 March 2011 diff hist +1,001 The VASP Manual →Lectures
- 13:2313:23, 27 March 2011 diff hist +107 The VASP Manual →Lectures
- 13:1913:19, 27 March 2011 diff hist +199 The VASP Manual →The VASP workshop
- 13:1713:17, 27 March 2011 diff hist −2 The VASP Manual →Getting started
- 13:1513:15, 27 March 2011 diff hist +18 CHGCAR No edit summary
- 13:1413:14, 27 March 2011 diff hist +18 WAVECAR No edit summary
- 13:1413:14, 27 March 2011 diff hist +18 POTCAR No edit summary
- 13:1313:13, 27 March 2011 diff hist +18 INCAR No edit summary
- 13:0813:08, 27 March 2011 diff hist −86 The VASP Manual →Howto's
- 12:3512:35, 27 March 2011 diff hist +3,915 IBRION →Some general comments
- 12:2012:20, 27 March 2011 diff hist 0 IBRION →{{TAG|IBRION}}=44: the Improved Dimer Method
- 12:1812:18, 27 March 2011 diff hist +27 IBRION →{{TAG|IBRION}}=44
- 12:1612:16, 27 March 2011 diff hist −11 IBRION →{{TAG|IBRION}}=3: ionic relaxation (damped molecular dynamics).
- 12:1512:15, 27 March 2011 diff hist −1 IBRION →{{TAG|IBRION}}=1: ionic relaxation (RMM-DIIS).
- 12:1512:15, 27 March 2011 diff hist +2,538 IBRION No edit summary
26 March 2011
- 16:5216:52, 26 March 2011 diff hist +21 NFREE No edit summary
- 16:5116:51, 26 March 2011 diff hist +21 POTIM No edit summary
- 16:5016:50, 26 March 2011 diff hist +21 NSW No edit summary
- 16:5016:50, 26 March 2011 diff hist +136 N Category:Molecular Dynamics Created page with 'All tags and articles related to ionic relaxation and molecular dynamics. ---- Contents Dynamics'
- 16:4616:46, 26 March 2011 diff hist +1 IBRION →References
- 16:4516:45, 26 March 2011 diff hist +105 IBRION →References
- 16:2416:24, 26 March 2011 diff hist +42 IBRION →{{TAG|IBRION}}=5 and 6: second derivatives, Hessian matrix and phonon frequencies (finite differences).
- 16:2216:22, 26 March 2011 diff hist +188 IBRION →References
- 16:1816:18, 26 March 2011 diff hist −26 IBRION No edit summary
- 16:1616:16, 26 March 2011 diff hist +79 IBRION No edit summary
- 16:1216:12, 26 March 2011 diff hist +78 Talk:IBRION No edit summary current
- 16:1016:10, 26 March 2011 diff hist −2 IBRION →{{TAG|IBRION}}=7 and 8: second derivatives, Hessian matrix and phonon frequencies (perturbation theory).
- 16:0716:07, 26 March 2011 diff hist +43 IBRION No edit summary
- 16:0316:03, 26 March 2011 diff hist +609 IBRION →{{TAG|IBRION}}=7 and 8: second derivatives, Hessian matrix and phonon frequencies (perturbation theory).
- 15:5915:59, 26 March 2011 diff hist +4,643 IBRION No edit summary
- 14:2914:29, 26 March 2011 diff hist +1 IBRION →References
- 14:2914:29, 26 March 2011 diff hist +4 IBRION →References
- 14:2814:28, 26 March 2011 diff hist +1,897 IBRION No edit summary
- 13:5313:53, 26 March 2011 diff hist +190 IBRION No edit summary
- 13:0713:07, 26 March 2011 diff hist +4 IBRION No edit summary
- 13:0613:06, 26 March 2011 diff hist −2 IBRION No edit summary
- 12:4712:47, 26 March 2011 diff hist +8 IBRION No edit summary
- 12:4612:46, 26 March 2011 diff hist +1 IBRION No edit summary
- 12:4612:46, 26 March 2011 diff hist +2,846 IBRION No edit summary
- 12:3312:33, 26 March 2011 diff hist +187 N Talk:IBRION Created page with 'Is this still and issue: "...(or fourth-order predictor-corrector if VASP was linked with stepprecor.o)."? Maybe for vasp.4.X.X, the stepprecor.F file is not part of vasp.5.2.X a…'
- 12:3112:31, 26 March 2011 diff hist +661 IBRION No edit summary
- 12:0312:03, 26 March 2011 diff hist +1,620 N IBRION Created page with '{{TAGDEF|IBRION|-1 {{!}} 0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 5 {{!}} 6 {{!}} 7 {{!}} 8 {{!}} 44}} {{DEF|IBRION|-1|for {{TAG|NSW}}{{=}}−1 or 0|0|else}} Description: {{TAG|IBRIO…'
25 March 2011
- 13:4313:43, 25 March 2011 diff hist +32 ENAUG No edit summary
- 13:3813:38, 25 March 2011 diff hist +191 ENAUG No edit summary
- 13:2713:27, 25 March 2011 diff hist +2 ENAUG No edit summary
- 13:2513:25, 25 March 2011 diff hist +270 N ENAUG Created page with '{{TAGDEF|ENAUG|[real]|set in accordance with ENCUT and PREC}} Description: ---- == Related Tags and Sections == {{TAG|NGXF}}, {{TAG|NGYF}}, {{TAG|NGZF}}, {{TAG|E…'
- 13:0913:09, 25 March 2011 diff hist +6 RWIGS →Related Tags and Sections
- 13:0813:08, 25 March 2011 diff hist −10 RWIGS No edit summary
- 12:4212:42, 25 March 2011 diff hist +90 The VASP Manual →About this manual
- 12:3212:32, 25 March 2011 diff hist −4 The VASP Manual →Howto's
- 12:2912:29, 25 March 2011 diff hist −37 INCAR No edit summary
- 12:2512:25, 25 March 2011 diff hist +421 INCAR No edit summary
- 12:0912:09, 25 March 2011 diff hist +4 Category:INCAR No edit summary
21 March 2011
- 10:0910:09, 21 March 2011 diff hist −86 EFIELD PEAD No edit summary
- 10:0810:08, 21 March 2011 diff hist +1 LCALCPOL No edit summary
20 March 2011
- 18:3118:31, 20 March 2011 diff hist +4 IPEAD No edit summary
- 18:0918:09, 20 March 2011 diff hist +146 IPEAD No edit summary
- 18:0218:02, 20 March 2011 diff hist +263 IPEAD No edit summary
- 17:5317:53, 20 March 2011 diff hist +24 LPEAD →Related Tags and Sections
- 17:5217:52, 20 March 2011 diff hist −15 IPEAD →Related Tags and Sections
- 17:5217:52, 20 March 2011 diff hist +327 N IPEAD Created page with '{{TAGDEF|IPEAD|1 {{!}} 2 {{!}} 3 {{!}} 4|4}} Description: ---- == Related Tags and Sections == {{TAG|LPEAD}}, {{TAG|LCALCEPS}}, {{TAG|EFIELD_PEAD}}, {{TAG|IPEAD}}, [[Berry_phase…'
- 17:4517:45, 20 March 2011 diff hist +330 LPEAD No edit summary
- 17:4117:41, 20 March 2011 diff hist +3 LPEAD No edit summary
- 17:3817:38, 20 March 2011 diff hist +2,561 N LPEAD Created page with '{{TAGDEF|LPEAD|.TRUE. {{!}} .FALSE|.FALSE.}} Description: for {{TAG|LPEAD}}=.TRUE., the derivative of the cell-periodic part of the orbitals w.r.t. '''k''', |∇<sub>'''k'''…'
- 17:1117:11, 20 March 2011 diff hist −7 LCALCPOL No edit summary
- 16:5816:58, 20 March 2011 diff hist −5 LCALCPOL No edit summary
- 16:5716:57, 20 March 2011 diff hist +17 LCALCPOL No edit summary
- 16:5516:55, 20 March 2011 diff hist +2,051 LCALCPOL No edit summary
- 16:3116:31, 20 March 2011 diff hist +48 EFIELD PEAD No edit summary
- 16:3016:30, 20 March 2011 diff hist +24 Berry phases and finite electric fields →Self-consistent response to finite electric fields
- 16:2516:25, 20 March 2011 diff hist +25 EFIELD PEAD →References
- 16:2316:23, 20 March 2011 diff hist +963 Berry phases and finite electric fields →Self-consistent response to finite electric fields
- 16:1816:18, 20 March 2011 diff hist +235 EFIELD PEAD No edit summary
- 16:1516:15, 20 March 2011 diff hist +149 EFIELD PEAD No edit summary
- 16:0516:05, 20 March 2011 diff hist +9,505 EFIELD PEAD No edit summary
- 15:2015:20, 20 March 2011 diff hist +264 EFIELD PEAD No edit summary
- 12:1612:16, 20 March 2011 diff hist +177 N EFIELD PEAD Created page with '{{TAGDEF|EFIELD_PEAD|[real array]}} {{DEF|EFIELD_PEAD|3*0.01|if {{TAG|LCALCEPS}}{{=}}.TRUE.|3*0.0|else}} Description: ---- ---- Contents Category:INCAR'
- 11:4011:40, 20 March 2011 diff hist +5 LCALCEPS No edit summary
- 11:3611:36, 20 March 2011 diff hist +448 LCALCEPS No edit summary
19 March 2011
- 17:4017:40, 19 March 2011 diff hist +1,030 LCALCEPS No edit summary
- 16:1216:12, 19 March 2011 diff hist +285 LCALCEPS No edit summary
- 14:1814:18, 19 March 2011 diff hist +585 LCALCEPS No edit summary
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- 12:5912:59, 19 March 2011 diff hist +1 LCALCEPS No edit summary
- 12:5912:59, 19 March 2011 diff hist +966 LCALCEPS No edit summary
- 12:5012:50, 19 March 2011 diff hist +639 N LCALCEPS Created page with '{{TAGDEF|LCALCEPS|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: for {{TAG|LCALCEPS}}=.TRUE. the macroscopic ion-clamped static dielectric tensor, Born effective charge tensors, an…'
- 11:4611:46, 19 March 2011 diff hist −14 LCALCPOL No edit summary
- 11:4611:46, 19 March 2011 diff hist +14 LCALCPOL No edit summary
- 11:2911:29, 19 March 2011 diff hist 0 LCALCPOL →Related Tags and Sections
- 11:2911:29, 19 March 2011 diff hist +263 LCALCPOL No edit summary
- 11:2511:25, 19 March 2011 diff hist +263 LCALCPOL No edit summary
- 11:2211:22, 19 March 2011 diff hist −3 LCALCPOL No edit summary
- 11:2211:22, 19 March 2011 diff hist +13 LCALCPOL No edit summary
- 11:2111:21, 19 March 2011 diff hist +401 N LCALCPOL Created page with '{{TAGDEF|LCALCPOL|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: {{TAG|LCALCPOL}}=.TRUE. switches on the evaluation of the Berry phase expressions for the macroscopic electronic p…'
14 March 2011
- 10:2110:21, 14 March 2011 diff hist +1 Berry phases and finite electric fields →Self-consistent response to finite electric fields
- 10:2110:21, 14 March 2011 diff hist −1 Berry phases and finite electric fields →Self-consistent response to finite electric fields
- 10:2010:20, 14 March 2011 diff hist +47 Berry phases and finite electric fields →Self-consistent response to finite electric fields
12 March 2011
- 17:0217:02, 12 March 2011 diff hist +526 Berry phases and finite electric fields →Self-consistent response to finite electric fields
- 16:4516:45, 12 March 2011 diff hist +1 Berry phases and finite electric fields →Self-consistent response to finite electric fields
- 16:3616:36, 12 March 2011 diff hist −144 Berry phases and finite electric fields →Self-consistent response to finite electric fields
11 March 2011
- 14:5114:51, 11 March 2011 diff hist +1 Berry phases and finite electric fields →Self-consistent response to finite electric fields
- 14:4914:49, 11 March 2011 diff hist +16 Berry phases and finite electric fields →Self-consistent response to finite electric fields
- 14:4814:48, 11 March 2011 diff hist +102 Berry phases and finite electric fields →Self-consistent response to finite electric fields
- 14:4614:46, 11 March 2011 diff hist +2 Berry phases and finite electric fields →Self-consistent response to finite electric fields
- 14:4314:43, 11 March 2011 diff hist +348 Berry phases and finite electric fields →Self-consistent response to finite electric fields
- 14:3514:35, 11 March 2011 diff hist +527 Berry phases and finite electric fields →Self-consistent response to finite electric fields
- 12:4212:42, 11 March 2011 diff hist +20 Berry phases and finite electric fields →Self-consistent response to finite electric fields
- 12:3212:32, 11 March 2011 diff hist +2 Berry phases and finite electric fields →Self-consistent response to finite electric fields
- 12:1712:17, 11 March 2011 diff hist +816 Berry phases and finite electric fields No edit summary
10 March 2011
- 13:1313:13, 10 March 2011 diff hist +45 Berry phases and finite electric fields →References
- 13:0813:08, 10 March 2011 diff hist −146 Berry phases and finite electric fields →References
9 March 2011
- 11:4511:45, 9 March 2011 diff hist +1 Berry phases and finite electric fields →Self-consistent response to finite electric fields
- 11:4511:45, 9 March 2011 diff hist +1 Berry phases and finite electric fields →Self-consistent response to finite electric fields
- 11:4511:45, 9 March 2011 diff hist +1 Berry phases and finite electric fields →References
- 11:4511:45, 9 March 2011 diff hist +57 Berry phases and finite electric fields →Self-consistent response to finite electric fields
- 11:4411:44, 9 March 2011 diff hist +109 Berry phases and finite electric fields →References
- 11:4211:42, 9 March 2011 diff hist −4 Berry phases and finite electric fields →Self-consistent response to finite electric fields
- 11:1411:14, 9 March 2011 diff hist +389 Berry phases and finite electric fields No edit summary
- 10:4410:44, 9 March 2011 diff hist +1,599 Berry phases and finite electric fields →Self-consistent response to finite electric fields
- 10:0110:01, 9 March 2011 diff hist +111 Talk:GW recipes No edit summary current
- 09:5909:59, 9 March 2011 diff hist 0 Berry phases and finite electric fields →Related Tags and Sections
- 09:5809:58, 9 March 2011 diff hist +195 Berry phases and finite electric fields No edit summary
8 March 2011
- 18:4918:49, 8 March 2011 diff hist +5 Berry phases and finite electric fields →Computational aspects
- 18:4818:48, 8 March 2011 diff hist +131 Berry phases and finite electric fields →Computational aspects
- 18:4518:45, 8 March 2011 diff hist +138 Berry phases and finite electric fields →Computational aspects
- 18:3218:32, 8 March 2011 diff hist +1 Berry phases and finite electric fields No edit summary
- 18:1918:19, 8 March 2011 diff hist +593 Berry phases and finite electric fields No edit summary
7 March 2011
- 17:2417:24, 7 March 2011 diff hist +15 Practical guide to GW calculations →Recipes
- 17:2117:21, 7 March 2011 diff hist +16 Practical guide to GW calculations →Recipes
- 17:1817:18, 7 March 2011 diff hist +13 Practical guide to GW calculations →Recipes
- 17:1717:17, 7 March 2011 diff hist +15 Practical guide to GW calculations →Recipes
- 17:1717:17, 7 March 2011 diff hist 0 Practical guide to GW calculations →Recipes
- 17:1517:15, 7 March 2011 diff hist −108 Practical guide to GW calculations →Recipes
- 17:1517:15, 7 March 2011 diff hist +98 Practical guide to GW calculations →Recipes
- 15:4115:41, 7 March 2011 diff hist 0 Berry phases and finite electric fields →References
- 11:1211:12, 7 March 2011 diff hist +225 LMAXFOCKAE No edit summary
- 11:0211:02, 7 March 2011 diff hist −8 LMAXFOCKAE No edit summary
6 March 2011
- 16:2216:22, 6 March 2011 diff hist −1,509 Berry phases and finite electric fields No edit summary
- 16:0916:09, 6 March 2011 diff hist +143 Berry phases and finite electric fields No edit summary
- 15:3915:39, 6 March 2011 diff hist +6,380 Berry phases and finite electric fields No edit summary
- 15:0215:02, 6 March 2011 diff hist +31 Berry phases and finite electric fields No edit summary
- 15:0215:02, 6 March 2011 diff hist +38 Berry phases and finite electric fields No edit summary
- 14:5814:58, 6 March 2011 diff hist +77 Berry phases and finite electric fields No edit summary
- 14:3514:35, 6 March 2011 diff hist +5,612 Berry phases and finite electric fields No edit summary
- 14:0114:01, 6 March 2011 diff hist +1,006 Berry phases and finite electric fields →Berry phase expression for the macroscopic polarization
- 11:0311:03, 6 March 2011 diff hist +8 Berry phases and finite electric fields →Finite electric fields (the PEAD approach)
- 10:4110:41, 6 March 2011 diff hist +20 Berry phases and finite electric fields →Finite electric fields
3 March 2011
- 18:5318:53, 3 March 2011 diff hist +93 Berry phases and finite electric fields No edit summary
- 18:4518:45, 3 March 2011 diff hist +171 N Category:Berry phases Created page with 'All tags and articles that deal with Berry phase calculations and the PEAD are members of this category. ---- Contents Berry phases'
- 18:4218:42, 3 March 2011 diff hist +198 Berry phases and finite electric fields No edit summary
- 18:3918:39, 3 March 2011 diff hist +78 N Berry phases and finite electric fields Created page with '---- Contents Category:INCARCategory:Berry phases'
- 18:1718:17, 3 March 2011 diff hist +115 Talk:Main Page No edit summary current
- 12:4312:43, 3 March 2011 diff hist +27 Talk:Main Page No edit summary
2 March 2011
- 17:4517:45, 2 March 2011 diff hist +214 N Talk:Main Page Created page with 'We should install the following extensions: * Extension:Collection : allows users to create their own collections of pages (that may be exported as pdf) and maybe * Extension…'
- 15:0715:07, 2 March 2011 diff hist +4 LDAUTYPE No edit summary
- 13:5613:56, 2 March 2011 diff hist 0 LDAUTYPE No edit summary
- 13:5513:55, 2 March 2011 diff hist +632 LDAUTYPE No edit summary
- 13:5313:53, 2 March 2011 diff hist +32 LDAU No edit summary
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- 13:5313:53, 2 March 2011 diff hist +600 LDAU No edit summary
- 13:4213:42, 2 March 2011 diff hist +400 LDAUTYPE No edit summary
- 13:4213:42, 2 March 2011 diff hist +400 LDAUU No edit summary
- 13:4213:42, 2 March 2011 diff hist +400 LDAUJ No edit summary
- 13:3713:37, 2 March 2011 diff hist 0 LEPSILON No edit summary
- 12:4212:42, 2 March 2011 diff hist +511 N LDAUPRINT Created page with '{{TAGDEF|LDAUPRINT|0 {{!}} 1 {{!}} 2|0}} Description: {{TAG|LDAUPRINT}} controls the verbosity of the L(S)DA+U routines. ---- *{{TAG|LDAUPRINT}}=0: silent. *{{TAG|LDAUPRINT}}=1:…'
- 12:1512:15, 2 March 2011 diff hist +398 N LDAUJ Created page with '{{TAGDEF|LDAUJ|[real array]|NTYP*0.0}} Description: {{TAG|LDAUJ}} specifies the strength of the effective on-site exchange interactions. ---- '''Mind''': one ''has'' to specify …'
- 12:1412:14, 2 March 2011 diff hist +397 N LDAUU Created page with '{{TAGDEF|LDAUU|[real array]|NTYP*0.0}} Description: {{TAG|LDAUU}} specifies the strength of the effective on-site Coulomb interactions. ---- '''Mind''': one ''has'' to specify o…'
- 12:0612:06, 2 March 2011 diff hist +462 N LDAUL Created page with '{{TAGDEF|LDAUL|[integer array]|NTYP*2}} Description: {{TAG|LDAUL}} specifies the ''l''-quantum number for which the on-site interaction is added. ---- For {{TAG|LDAUL}}=-1 no on…'
- 11:5211:52, 2 March 2011 diff hist 0 LDAUTYPE No edit summary
- 11:5111:51, 2 March 2011 diff hist +495 LDAUTYPE No edit summary
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1 March 2011
- 20:5020:50, 1 March 2011 diff hist 0 LDAUTYPE No edit summary
- 20:4920:49, 1 March 2011 diff hist +37 LDAUTYPE No edit summary
- 20:4720:47, 1 March 2011 diff hist +44 LDAUTYPE No edit summary
- 20:4320:43, 1 March 2011 diff hist −1 LDAUTYPE No edit summary
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- 20:4020:40, 1 March 2011 diff hist +1,086 LDAUTYPE No edit summary
- 20:2620:26, 1 March 2011 diff hist −1 LDAUTYPE No edit summary
- 20:1820:18, 1 March 2011 diff hist +95 N Category:DFT+U Created page with 'L(S)DA+U related tags and articles. ---- Contents LDA+U'
- 20:1720:17, 1 March 2011 diff hist +4 LDAUTYPE No edit summary
- 20:1520:15, 1 March 2011 diff hist +2,922 LDAUTYPE No edit summary
- 19:3119:31, 1 March 2011 diff hist −4 LDAUTYPE →References
- 19:3119:31, 1 March 2011 diff hist +1,115 N LDAUTYPE Created page with '{{TAGDEF|LDAUTYPE|1 {{!}} 2 {{!}} 4|2}} Description: {{TAG|LDAUTYPE}} specifies which type of L(S)DA+U approach will be used. ---- *{{TAG|LDAUTYPE}}=1: The rotationally invarian…'
- 19:1919:19, 1 March 2011 diff hist +294 N LDAU Created page with '{{TAGDEF|LDAU|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: {{TAG|LDAU}}=.TRUE. switches on the L(S)DA+U. ---- == Related Tags and Sections == {{TAG|LDAUTYPE}}, {{TAG|LDAUL}}, {{T…'
- 15:3515:35, 1 March 2011 diff hist +90 N Category:Howto Created page with 'All Howto's will show up here. ---- Contents Howto'
28 February 2011
- 14:4714:47, 28 February 2011 diff hist −13 NOMEGAR No edit summary
- 14:4714:47, 28 February 2011 diff hist −13 NOMEGA No edit summary
- 14:4714:47, 28 February 2011 diff hist −13 LSPECTRAL No edit summary
- 14:4614:46, 28 February 2011 diff hist +113 N Category:GW Created page with 'Tags and articles that deal with the GW routines in VASP. ---- Contents GW'
- 14:4514:45, 28 February 2011 diff hist −13 Practical guide to GW calculations No edit summary
- 14:4514:45, 28 February 2011 diff hist −3 The VASP Manual →Howto's
- 14:4514:45, 28 February 2011 diff hist +34 N Talk:GW moved Talk:GW to Talk:GW calculations current
- 14:4514:45, 28 February 2011 diff hist 0 m Talk:Practical guide to GW calculations moved Talk:GW to Talk:GW calculations
- 14:4514:45, 28 February 2011 diff hist 0 m Practical guide to GW calculations moved GW to GW calculations
- 12:2812:28, 28 February 2011 diff hist −20 The VASP Manual →Howto's
- 12:2712:27, 28 February 2011 diff hist +1 Practical guide to GW calculations No edit summary
- 12:2312:23, 28 February 2011 diff hist +215 Talk:Practical guide to GW calculations No edit summary
- 12:1712:17, 28 February 2011 diff hist +16 Practical guide to GW calculations No edit summary
- 12:0012:00, 28 February 2011 diff hist −51 Practical guide to GW calculations No edit summary
- 11:4511:45, 28 February 2011 diff hist −2 The VASP Manual →Howto's
- 11:4411:44, 28 February 2011 diff hist 0 m Talk:Practical guide to GW calculations moved Talk:Frequency dependent GW calculations to Talk:GW over redirect: revert
- 11:4411:44, 28 February 2011 diff hist 0 m Practical guide to GW calculations moved Frequency dependent GW calculations to GW over redirect: revert
19 February 2011
- 12:2212:22, 19 February 2011 diff hist +1 LOPTICS No edit summary
18 February 2011
- 15:2915:29, 18 February 2011 diff hist +18 LEPSILON No edit summary
- 15:2515:25, 18 February 2011 diff hist +1,272 N LRPA Created page with '{{TAGDEF|LRPA|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: {{TAG|LRPA}}=.TRUE. includes local field effect on the Hartree level only. ---- For {{TAG|LRPA}}=.TRUE. local field eff…'
- 15:1515:15, 18 February 2011 diff hist +140 N Category:Linear response Created page with 'Tags and articles that deal with the linear response routines in VASP. ---- Contents Linear response'
- 15:1115:11, 18 February 2011 diff hist +17 CSHIFT →Related Tags and Sections
- 15:1115:11, 18 February 2011 diff hist +1,567 N LNABLA Created page with '{{TAGDEF|LNABLA|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: {{TAG|LNABLA}}=.TRUE. evaluates the transversal expression for the frequency dependent dielectric matrix. ---- Usuall…'
- 15:0515:05, 18 February 2011 diff hist +28 LOPTICS No edit summary
- 14:3814:38, 18 February 2011 diff hist +475 CSHIFT No edit summary
- 14:3614:36, 18 February 2011 diff hist +33 LOPTICS No edit summary
- 14:3614:36, 18 February 2011 diff hist +293 N CSHIFT Created page with '{{TAGDEF|CSHIFT|[real]|0.1}} Description: {{TAG|CSHIFT}} sets the (small) complex shift η in the Kramers-Kronig transformation. ---- == Related Tag…'
- 14:3114:31, 18 February 2011 diff hist +4 LOPTICS →Related Tags and Sections
- 14:3114:31, 18 February 2011 diff hist +12 LOPTICS →Related Tags and Sections
- 14:2914:29, 18 February 2011 diff hist −4 LOPTICS No edit summary
- 14:2314:23, 18 February 2011 diff hist +75 N Talk:LOPTICS Created page with 'Around the point where "GW" is mentioned we should link to future GW pages.' current
- 14:2214:22, 18 February 2011 diff hist +8 LOPTICS No edit summary
- 14:2014:20, 18 February 2011 diff hist +2 LOPTICS No edit summary
- 14:2014:20, 18 February 2011 diff hist +2,898 N LOPTICS Created page with '{{TAGDEF|LOPTICS|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: {{TAG|LOPTICS}}=.TRUE. calculates the frequency dependent dielectric matrix after the electronic ground state has be…'
17 February 2011
- 15:3215:32, 17 February 2011 diff hist +29 IALGO →Miscellaneous
- 15:1815:18, 17 February 2011 diff hist +1,926 LEPSILON No edit summary
- 15:0215:02, 17 February 2011 diff hist +1,469 LEPSILON No edit summary
- 14:5014:50, 17 February 2011 diff hist +2,210 N LEPSILON Created page with '{{TAGDEF|LEPSILON|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: {{TAG|LEPSILON}}=.TRUE. determines the static dielectric matrix, ion-clamped piezoelectric tensor and the Born effe…'
- 10:2010:20, 17 February 2011 diff hist −6 I CONSTRAINED M No edit summary
16 February 2011
- 17:3817:38, 16 February 2011 diff hist +1 M CONSTR No edit summary
- 17:3717:37, 16 February 2011 diff hist +58 M CONSTR No edit summary
- 17:3617:36, 16 February 2011 diff hist +110 M CONSTR No edit summary
- 17:3317:33, 16 February 2011 diff hist 0 M CONSTR No edit summary
- 17:3317:33, 16 February 2011 diff hist +28 M CONSTR No edit summary
- 17:2917:29, 16 February 2011 diff hist +639 M CONSTR No edit summary
- 17:0617:06, 16 February 2011 diff hist +7 M CONSTR No edit summary
- 17:0517:05, 16 February 2011 diff hist +98 M CONSTR No edit summary
- 17:0417:04, 16 February 2011 diff hist +513 N LAMBDA Created page with '{{TAGDEF|LAMBDA|[real]|0}} Description: {{TAG|LAMBDA}} sets the weight with which the penalty terms of the constrained local moment approach enter into the total energy expressi…'
- 16:5916:59, 16 February 2011 diff hist +311 N M CONSTR Created page with '{{TAGDEF|M_CONSTR|[real array]|none}} Description: {{TAG|M_CONSTR}} specifies the ---- == Related Tags and Sections == {{TAG|I_CONSTRAINED_M}}, {{TAG|LAMBDA}}, {{TAG|RWIGS}}, {…'
- 16:4716:47, 16 February 2011 diff hist −1 I CONSTRAINED M No edit summary
- 16:4616:46, 16 February 2011 diff hist +625 I CONSTRAINED M No edit summary
- 16:4416:44, 16 February 2011 diff hist +1,972 I CONSTRAINED M No edit summary
- 16:3516:35, 16 February 2011 diff hist +168 I CONSTRAINED M No edit summary
- 16:3216:32, 16 February 2011 diff hist +505 I CONSTRAINED M No edit summary
- 16:2616:26, 16 February 2011 diff hist +1,738 I CONSTRAINED M No edit summary
- 16:0516:05, 16 February 2011 diff hist +52 I CONSTRAINED M No edit summary
- 16:0016:00, 16 February 2011 diff hist +300 N I CONSTRAINED M Created page with '{{TAGDEF|I_CONSTRAINED_M|1 {{!}} 2|none}} Description: {{TAG|I_CONSTRAINED_M}} ---- == Related Tags and Sections == {{TAG|M_CONSTR}}, {{TAG|LAMBDA}}, {{TAG|RWIGS}}, {{TAG|LNONCO…'
- 15:2515:25, 16 February 2011 diff hist +8 RWIGS No edit summary
- 11:3511:35, 16 February 2011 diff hist −92 Talk:EVENONLY Blanked the page current
- 11:3411:34, 16 February 2011 diff hist +92 N Talk:EVENONLY Created page with 'This tag does not seem to exist in VASP (I checked). There is a tag EVENONLYGW, however ....'
- 11:3311:33, 16 February 2011 diff hist +1,867 N ODDONLY Created page with '{{TAGDEF|ODDONLY|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: {{TAG|ODDONLY}}=.TRUE. selects a subset of '''k'''-points for the representation of the Fock exchange potential, wit…'
- 11:2911:29, 16 February 2011 diff hist −15 NKREDZ No edit summary
- 11:2811:28, 16 February 2011 diff hist −15 NKREDY No edit summary
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- 11:2711:27, 16 February 2011 diff hist −14 NKRED No edit summary
- 11:2011:20, 16 February 2011 diff hist +6 EVENONLY No edit summary
- 11:2011:20, 16 February 2011 diff hist +1,865 N EVENONLY Created page with '{{TAGDEF|EVENONLY|.TRUE.|.FALSE.|.FALSE.}} Description: {{TAG|EVENONLY}}=.TRUE. selects a subset of '''k'''-points for the representation of the Fock exchange potential, with ''…'
15 February 2011
- 19:4919:49, 15 February 2011 diff hist −2 LSORBIT No edit summary
- 19:4919:49, 15 February 2011 diff hist +147 Talk:LSORBIT No edit summary current
- 19:4619:46, 15 February 2011 diff hist −1,126 LSORBIT No edit summary
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- 18:4218:42, 15 February 2011 diff hist −101 LSORBIT No edit summary
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- 17:5717:57, 15 February 2011 diff hist +22 LSORBIT No edit summary
- 17:5617:56, 15 February 2011 diff hist +5 N Talk:LSORBIT Created page with 'Cool!'
- 16:5916:59, 15 February 2011 diff hist +180 NKREDZ No edit summary
- 16:5916:59, 15 February 2011 diff hist +180 NKREDY No edit summary
- 16:5916:59, 15 February 2011 diff hist +180 NKREDX No edit summary
- 16:5916:59, 15 February 2011 diff hist +39 NKRED No edit summary
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- 16:5616:56, 15 February 2011 diff hist −6 NKRED No edit summary
- 16:5416:54, 15 February 2011 diff hist +149 NKRED No edit summary
- 16:4416:44, 15 February 2011 diff hist +1,826 N NKREDZ Created page with '{{TAGDEF|NKREDZ|[integer]|1}} Description: {{TAG|NKREDZ}} specifies a reduction factor for the '''q'''-point grid representation of the exact exchange potential along reciprocal…'
- 16:4416:44, 15 February 2011 diff hist 0 NKREDY No edit summary
- 16:4416:44, 15 February 2011 diff hist +1,826 N NKREDY Created page with '{{TAGDEF|NKREDY|[integer]|1}} Description: {{TAG|NKREDY}} specifies a reduction factor for the '''q'''-point grid representation of the exact exchange potential along reciprocal…'
- 16:4316:43, 15 February 2011 diff hist −1 NKREDX →Related Tags and Sections
- 16:4216:42, 15 February 2011 diff hist +57 NKRED No edit summary
- 16:4216:42, 15 February 2011 diff hist +57 NKREDX No edit summary
- 16:4016:40, 15 February 2011 diff hist 0 NKREDX No edit summary
- 16:4016:40, 15 February 2011 diff hist +1,770 N NKREDX Created page with '{{TAGDEF|NKREDX|[integer]|1}} Description: {{TAG|NKREXD}} specifies a reduction factor for the '''q'''-point grid representation of the exact exchange potential along reciprocal…'
- 16:3416:34, 15 February 2011 diff hist +8 LNONCOLLINEAR No edit summary
- 16:3216:32, 15 February 2011 diff hist +464 NKRED No edit summary
- 16:2316:23, 15 February 2011 diff hist +775 NKRED No edit summary
- 16:1216:12, 15 February 2011 diff hist +484 N NKRED Created page with '{{TAGDEF|NKRED|[integer]|1}} Description: {{TAG|NKRED}} specifies an uniform reduction factor for the '''q'''-point grid representation of the exact exchange potential. ---- == …'
- 14:3114:31, 15 February 2011 diff hist +911 LTHOMAS No edit summary
- 14:0014:00, 15 February 2011 diff hist +17 HFSCREEN →Related Tags and Sections
- 13:5913:59, 15 February 2011 diff hist +113 LTHOMAS No edit summary
- 13:5513:55, 15 February 2011 diff hist −15 LTHOMAS No edit summary
- 13:5213:52, 15 February 2011 diff hist +462 N LTHOMAS Created page with '{{TAGDEF|LTHOMAS|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: {{TAG|LTHOMAS}} ---- == Related Tags and Sections == {{TAG|LHFCALC}}, {{TAG|HFSCREEN}}, [[Hartree-Fock_and_HF/DFT_hy…'
- 13:4313:43, 15 February 2011 diff hist +14 PRECFOCK →Related Tags and Sections
- 13:4313:43, 15 February 2011 diff hist +1,689 PRECFOCK No edit summary
- 13:3713:37, 15 February 2011 diff hist +194 PRECFOCK No edit summary
- 13:3513:35, 15 February 2011 diff hist +508 PRECFOCK No edit summary
- 13:2913:29, 15 February 2011 diff hist −55 PRECFOCK No edit summary
- 13:2213:22, 15 February 2011 diff hist +493 PRECFOCK No edit summary
- 13:0513:05, 15 February 2011 diff hist +615 PRECFOCK No edit summary
- 12:3312:33, 15 February 2011 diff hist +39 PRECFOCK No edit summary
- 12:2912:29, 15 February 2011 diff hist +59 PRECFOCK No edit summary
- 12:1512:15, 15 February 2011 diff hist +15 PRECFOCK →Related Tags and Sections
- 12:1412:14, 15 February 2011 diff hist +364 N PRECFOCK Created page with '{{TAGDEF|PRECFOCK|Low {{!}} Medium {{!}} Fast {{!}} Normal {{!}} Accurate|Normal}} Description: {{TAG|PRECFOCK}} ---- == Related Tags and Sections == [[Hartree-Fock_and_HF/DFT_h…'
- 12:0912:09, 15 February 2011 diff hist 0 PREC →Related Tags and Sections
- 12:0812:08, 15 February 2011 diff hist +18 PREC →Related Tags and Sections
12 February 2011
- 17:5417:54, 12 February 2011 diff hist +24 HFSCREEN No edit summary
- 17:5317:53, 12 February 2011 diff hist +48 HFSCREEN No edit summary
- 17:5017:50, 12 February 2011 diff hist +24 LHFCALC No edit summary
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- 17:4717:47, 12 February 2011 diff hist +24 AEXX No edit summary
- 17:3217:32, 12 February 2011 diff hist +1 PREC No edit summary
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- 16:1616:16, 12 February 2011 diff hist +1,164 PREC No edit summary
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- 16:0516:05, 12 February 2011 diff hist +2,851 PREC No edit summary
- 15:2415:24, 12 February 2011 diff hist +372 PREC No edit summary
- 15:1715:17, 12 February 2011 diff hist +105 PREC No edit summary
- 15:0915:09, 12 February 2011 diff hist −279 PREC No edit summary
- 15:0815:08, 12 February 2011 diff hist +55 Vaspwiki standards No edit summary
- 15:0015:00, 12 February 2011 diff hist +619 Vaspwiki standards No edit summary
- 13:4113:41, 12 February 2011 diff hist +34 PREC No edit summary
- 13:3713:37, 12 February 2011 diff hist +1,334 PREC No edit summary
- 12:4112:41, 12 February 2011 diff hist +1,677 N NGZF Created page with '{{TAGDEF|NGZF|[integer]|set in accordance with {{TAG|PREC}}, {{TAG|NGZ}}, {{TAG|ENCUT}} and {{TAG|ENAUG}}}} Description: {{TAG|NGZF}} sets the number of grid points in the "fine…'
- 12:3912:39, 12 February 2011 diff hist +1,678 N NGYF Created page with '{{TAGDEF|NGYF|[integer]|set in accordance with {{TAG|PREC}}, {{TAG|NGY}}, {{TAG|ENCUT}} and {{TAG|ENAUG}}}} Description: {{TAG|NGYF}} sets the number of grid points in the "fine…'
- 12:3712:37, 12 February 2011 diff hist +426 NGZ No edit summary
- 12:3712:37, 12 February 2011 diff hist +426 NGY No edit summary
- 12:3612:36, 12 February 2011 diff hist −1 NGX No edit summary
- 12:3512:35, 12 February 2011 diff hist +427 NGX No edit summary
- 12:3212:32, 12 February 2011 diff hist +1,677 N NGXF Created page with '{{TAGDEF|NGXF|[integer]|set in accordance with {{TAG|PREC}}, {{TAG|NGX}}, {{TAG|ENCUT}} and {{TAG|ENAUG}}}} Description: {{TAG|NGXF}} sets the number of grid points in the "fine…'
- 11:4711:47, 12 February 2011 diff hist +38 POTIM No edit summary
11 February 2011
- 16:2416:24, 11 February 2011 diff hist 0 NFREE No edit summary
- 16:2316:23, 11 February 2011 diff hist +30 NFREE No edit summary
- 16:1516:15, 11 February 2011 diff hist +639 N NGZ Created page with '{{TAGDEF|NGZ|[integer]|set in accordance with {{TAG|PREC}} and {{TAG|ENCUT}}}} Description: {{TAG|NGZ}} sets the number of grid points in the FFT-grid along the third lattice ve…'
- 16:1416:14, 11 February 2011 diff hist +640 N NGY Created page with '{{TAGDEF|NGY|[integer]|set in accordance with {{TAG|PREC}} and {{TAG|ENCUT}}}} Description: {{TAG|NGY}} sets the number of grid points in the FFT-grid along the second lattice v…'
- 16:1016:10, 11 February 2011 diff hist +160 NGX No edit summary
- 16:0816:08, 11 February 2011 diff hist +242 NGX No edit summary
- 16:0516:05, 11 February 2011 diff hist +237 N NGX Created page with '{{TAGDEF|NGX|[integer]|set in accordance with {{TAG|PREC}} and {{TAG|ENCUT}}}} Description: {{TAG|NGX}} sets the number of grid points in the FFT-grid along the first lattice ve…'
- 15:2515:25, 11 February 2011 diff hist −1 MAGMOM No edit summary