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