User contributions for Vaspmaster

20:5820:58, 25 September 2012 diff hist +1‎ NPAR ‎No edit summary
20:5820:58, 25 September 2012 diff hist +2,551‎ N NPAR ‎ Created page with '{{TAGDEF|NPAR|[integer]|number of cores}} Description: {{TAG|NPAR}} determines the number of bands that are treated in parallel. ---- VASP currently offers parallelisation (an…'
20:5120:51, 25 September 2012 diff hist −1‎ NCORE ‎No edit summary
20:5020:50, 25 September 2012 diff hist −14‎ NCORE ‎No edit summary
20:5020:50, 25 September 2012 diff hist +870‎ NCORE ‎No edit summary
20:4920:49, 25 September 2012 diff hist −14‎ NCORE ‎No edit summary
20:3820:38, 25 September 2012 diff hist +1‎ NCORE ‎No edit summary
20:3720:37, 25 September 2012 diff hist −1‎ NCORE ‎No edit summary
20:3620:36, 25 September 2012 diff hist +139‎ NCORE ‎No edit summary
20:2520:25, 25 September 2012 diff hist +805‎ NCORE ‎No edit summary
20:1320:13, 25 September 2012 diff hist +13‎ NCORE ‎No edit summary
20:1320:13, 25 September 2012 diff hist +537‎ NCORE ‎No edit summary
20:0820:08, 25 September 2012 diff hist +29‎ NCORE ‎No edit summary
20:0620:06, 25 September 2012 diff hist +29‎ KPAR ‎No edit summary
20:0520:05, 25 September 2012 diff hist 0‎ NCORE ‎ →‎Related Tags and Sections
20:0520:05, 25 September 2012 diff hist +8‎ KPAR ‎No edit summary
20:0420:04, 25 September 2012 diff hist +300‎ N NCORE ‎ Created page with '{{TAGDEF|NCORE|[integer]|1 }} Description: {{TAG|NCORE}} determines the number of '''k'''-points that are to be treated in parallel. ---- == Related Tags and Sections == {{T…'
19:5719:57, 25 September 2012 diff hist −1‎ KPAR ‎No edit summary
19:5719:57, 25 September 2012 diff hist +36‎ KPAR ‎No edit summary
19:5219:52, 25 September 2012 diff hist +28‎ KPAR ‎No edit summary
19:5019:50, 25 September 2012 diff hist +644‎ KPAR ‎No edit summary
19:4619:46, 25 September 2012 diff hist +192‎ N KPAR ‎ Created page with '{{TAGDEF|KPAR|[integer]|1 }} Description: {{TAG|KPAR}} ---- == Related Tags and Sections == {{TAG|NCORE}}, {{TAG|NPAR}}, {{TAG|LPLANE}} ---- Contents [[Ca…'

14:0814:08, 21 September 2012 diff hist +20‎ MediaWiki:Sitenotice ‎No edit summary
14:0714:07, 21 September 2012 diff hist +1‎ The VASP Manual ‎ →‎Support
13:0713:07, 21 September 2012 diff hist −195‎ The VASP Manual ‎No edit summary
13:0613:06, 21 September 2012 diff hist +1‎ The VASP Manual ‎ →‎Support
13:0513:05, 21 September 2012 diff hist +256‎ The VASP Manual ‎ →‎Support

21:0621:06, 20 September 2012 diff hist +3‎ The VASP Manual ‎ →‎Further reading and additional documentation
20:4220:42, 20 September 2012 diff hist +1‎ MediaWiki:Sitenotice ‎No edit summary
20:3820:38, 20 September 2012 diff hist +127‎ MediaWiki:Sitenotice ‎No edit summary
20:3620:36, 20 September 2012 diff hist +3‎ N MediaWiki:Sitenotice ‎ Created page with 'hoi'
20:3320:33, 20 September 2012 diff hist +29‎ N Main page ‎ Redirected page to The VASP Manual current
20:2520:25, 20 September 2012 diff hist −10‎ MediaWiki:Mainpage ‎No edit summary current
20:2320:23, 20 September 2012 diff hist +19‎ N MediaWiki:Mainpage ‎ Created page with 'The_VASP_Manual'
19:1719:17, 20 September 2012 diff hist +46‎ The VASP Manual ‎No edit summary
19:1619:16, 20 September 2012 diff hist +190‎ The VASP Manual ‎No edit summary
19:0619:06, 20 September 2012 diff hist +1‎ The VASP Manual ‎No edit summary
19:0619:06, 20 September 2012 diff hist +194‎ The VASP Manual ‎No edit summary
14:1414:14, 20 September 2012 diff hist +75‎ Bandstructure of SrVO3 in GW ‎No edit summary
11:3711:37, 20 September 2012 diff hist +284‎ Bandstructure of SrVO3 in GW ‎No edit summary
11:3211:32, 20 September 2012 diff hist +589‎ Bandstructure of SrVO3 in GW ‎No edit summary
10:5510:55, 20 September 2012 diff hist +223‎ Bandstructure of SrVO3 in GW ‎No edit summary

17:0017:00, 18 September 2012 diff hist −18‎ Bandstructure of SrVO3 in GW ‎No edit summary
16:1516:15, 18 September 2012 diff hist +101‎ Bandstructure of SrVO3 in GW ‎No edit summary

19:1019:10, 12 September 2012 diff hist +80‎ N Talk:Bandstructure of SrVO3 in GW ‎ Created page with 'Should we add a "practical issue" concerning the OMP_NUM_THREADS in the .bashrc?' current
19:0719:07, 12 September 2012 diff hist +2‎ Bandstructure of SrVO3 in GW ‎ →‎A more accurate GW calculation
19:0719:07, 12 September 2012 diff hist −2‎ Bandstructure of SrVO3 in GW ‎ →‎A more accurate GW calculation
18:5718:57, 12 September 2012 diff hist +1‎ Bandstructure of SrVO3 in GW ‎No edit summary
18:5318:53, 12 September 2012 diff hist +1‎ Bandstructure of SrVO3 in GW ‎No edit summary
18:5318:53, 12 September 2012 diff hist +67‎ Bandstructure of SrVO3 in GW ‎No edit summary
18:5018:50, 12 September 2012 diff hist +63‎ Bandstructure of SrVO3 in GW ‎ →‎A comparison to the HSE hybrid functional
18:2118:21, 12 September 2012 diff hist −4‎ Bandstructure of SrVO3 in GW ‎ →‎Analysis of the DOS
18:2118:21, 12 September 2012 diff hist +5‎ Bandstructure of SrVO3 in GW ‎ →‎Analysis of the DOS
18:0918:09, 12 September 2012 diff hist +2‎ Bandstructure of SrVO3 in GW ‎No edit summary
18:0518:05, 12 September 2012 diff hist −1‎ Bandstructure of SrVO3 in GW ‎ →‎Bandstructure using WANNIER90
18:0418:04, 12 September 2012 diff hist −21‎ Bandstructure of SrVO3 in GW ‎ →‎Bandstructure using WANNIER90
17:4217:42, 12 September 2012 diff hist +64‎ Bandstructure of SrVO3 in GW ‎ →‎Download
17:2217:22, 12 September 2012 diff hist +24‎ Bandstructure of SrVO3 in GW ‎ →‎A comparison to the HSE hybrid functional
17:2117:21, 12 September 2012 diff hist +269‎ Bandstructure of SrVO3 in GW ‎ →‎A comparison to the HSE hybrid functional
17:1817:18, 12 September 2012 diff hist +41‎ Bandstructure of SrVO3 in GW ‎ →‎A comparison to HSE
16:5116:51, 12 September 2012 diff hist +3‎ Bandstructure of SrVO3 in GW ‎ →‎A comparison to HSE
16:5016:50, 12 September 2012 diff hist +163‎ Bandstructure of SrVO3 in GW ‎ →‎A comparison to HSE
16:4816:48, 12 September 2012 diff hist +18‎ Bandstructure of SrVO3 in GW ‎ →‎Obtain DFT virtual orbitals
16:4716:47, 12 September 2012 diff hist +221‎ Bandstructure of SrVO3 in GW ‎ →‎Obtain DFT virtual orbitals
16:4616:46, 12 September 2012 diff hist +74‎ Bandstructure of SrVO3 in GW ‎ →‎A comparison to HSE
16:4316:43, 12 September 2012 diff hist +1,090‎ Bandstructure of SrVO3 in GW ‎ →‎Bandstructure using WANNIER90
16:3916:39, 12 September 2012 diff hist +88‎ Bandstructure of SrVO3 in GW ‎ →‎A comparison to HSE
16:3816:38, 12 September 2012 diff hist +19‎ Bandstructure of SrVO3 in GW ‎ →‎The GW calculation
16:3816:38, 12 September 2012 diff hist +328‎ Bandstructure of SrVO3 in GW ‎ →‎A comparison to HSE
16:3716:37, 12 September 2012 diff hist +398‎ Bandstructure of SrVO3 in GW ‎ →‎Analysis of the DOS
16:3516:35, 12 September 2012 diff hist +57‎ Bandstructure of SrVO3 in GW ‎No edit summary
16:3416:34, 12 September 2012 diff hist +10‎ Bandstructure of SrVO3 in GW ‎ →‎A comparison to HSE
16:3216:32, 12 September 2012 diff hist +28‎ Bandstructure of SrVO3 in GW ‎No edit summary
15:5415:54, 12 September 2012 diff hist −6‎ Bandstructure of SrVO3 in GW ‎No edit summary
15:5315:53, 12 September 2012 diff hist +428‎ Bandstructure of SrVO3 in GW ‎No edit summary
15:3915:39, 12 September 2012 diff hist +5‎ Bandstructure of SrVO3 in GW ‎ →‎The DFT groundstate calculation
15:3915:39, 12 September 2012 diff hist +24‎ Bandstructure of SrVO3 in GW ‎ →‎A more accurate GW calculation
15:3515:35, 12 September 2012 diff hist −1‎ Bandstructure of SrVO3 in GW ‎ →‎A more accurate GW calculation
15:3415:34, 12 September 2012 diff hist +332‎ Bandstructure of SrVO3 in GW ‎No edit summary
15:2715:27, 12 September 2012 diff hist +330‎ Bandstructure of SrVO3 in GW ‎No edit summary
15:2515:25, 12 September 2012 diff hist +152‎ Bandstructure of SrVO3 in GW ‎ →‎Analysis of the DOS
15:2215:22, 12 September 2012 diff hist −250‎ Bandstructure of SrVO3 in GW ‎ →‎Analysis of the DOS
15:2115:21, 12 September 2012 diff hist +579‎ Bandstructure of SrVO3 in GW ‎No edit summary
15:1815:18, 12 September 2012 diff hist +20‎ Bandstructure of SrVO3 in GW ‎ →‎Analysis of the DOS
15:1615:16, 12 September 2012 diff hist +103‎ Bandstructure of SrVO3 in GW ‎ →‎Analysis of the DOS
15:1415:14, 12 September 2012 diff hist +306‎ Bandstructure of SrVO3 in GW ‎ →‎Analysis of the DOS
14:2614:26, 12 September 2012 diff hist +13‎ Bandstructure of SrVO3 in GW ‎ →‎The DFT groundstate calculation
14:2514:25, 12 September 2012 diff hist −83‎ Bandstructure of SrVO3 in GW ‎ →‎The GW calculation
14:2414:24, 12 September 2012 diff hist +169‎ Bandstructure of SrVO3 in GW ‎No edit summary
14:2214:22, 12 September 2012 diff hist +2‎ Bandstructure of SrVO3 in GW ‎ →‎Bandstructure using WANNIER90
14:2214:22, 12 September 2012 diff hist −1‎ Bandstructure of SrVO3 in GW ‎ →‎Bandstructure using WANNIER90
14:2114:21, 12 September 2012 diff hist +319‎ Bandstructure of SrVO3 in GW ‎No edit summary
14:1714:17, 12 September 2012 diff hist +503‎ Bandstructure of SrVO3 in GW ‎ →‎Bandstructure using WANNIER90
13:3513:35, 12 September 2012 diff hist +1‎ Bandstructure of SrVO3 in GW ‎ →‎Bandstructure using WANNIER90
13:3413:34, 12 September 2012 diff hist +19‎ Bandstructure of SrVO3 in GW ‎ →‎Obtain DFT virtual orbitals
13:3413:34, 12 September 2012 diff hist +67‎ Bandstructure of SrVO3 in GW ‎ →‎Analysis of the DOS
13:3113:31, 12 September 2012 diff hist +16‎ Bandstructure of SrVO3 in GW ‎ →‎Bandstructure using WANNIER90
13:3013:30, 12 September 2012 diff hist +94‎ Bandstructure of SrVO3 in GW ‎No edit summary
13:2813:28, 12 September 2012 diff hist +33‎ Bandstructure of SrVO3 in GW ‎ →‎Bandstructure using WANNIER90
13:2513:25, 12 September 2012 diff hist −2‎ Bandstructure of SrVO3 in GW ‎ →‎Bandstructure using WANNIER90
13:2513:25, 12 September 2012 diff hist +907‎ Bandstructure of SrVO3 in GW ‎No edit summary
10:4910:49, 12 September 2012 diff hist +19‎ Bandstructure of SrVO3 in GW ‎ →‎Bandstructure using WANNIER90
10:3810:38, 12 September 2012 diff hist +104‎ Bandstructure of SrVO3 in GW ‎ →‎Bandstructure using WANNIER90
10:1610:16, 12 September 2012 diff hist +69‎ Bandstructure of SrVO3 in GW ‎No edit summary
10:1510:15, 12 September 2012 diff hist +777‎ Bandstructure of SrVO3 in GW ‎No edit summary
10:1410:14, 12 September 2012 diff hist +470‎ Bandstructure of SrVO3 in GW ‎ →‎Obtain DFT virtual orbitals

19:2819:28, 11 September 2012 diff hist +152‎ Bandstructure of SrVO3 in GW ‎ →‎The DFT groundstate calculation
19:2619:26, 11 September 2012 diff hist +48‎ Bandstructure of SrVO3 in GW ‎ →‎The DFT groundstate calculation
19:2319:23, 11 September 2012 diff hist +768‎ Bandstructure of SrVO3 in GW ‎ →‎The DFT groundstate calculation
19:1719:17, 11 September 2012 diff hist +108‎ Bandstructure of SrVO3 in GW ‎ →‎The DFT groundstate calculation
18:4418:44, 11 September 2012 diff hist +216‎ Bandstructure of SrVO3 in GW ‎No edit summary
18:0518:05, 11 September 2012 diff hist +452‎ Bandstructure of SrVO3 in GW ‎No edit summary
17:5717:57, 11 September 2012 diff hist −26‎ Bandstructure of Si in GW (VASP2WANNIER90) ‎No edit summary
17:4717:47, 11 September 2012 diff hist +234‎ N Bandstructure of SrVO3 in GW ‎ Created page with '== The DFT groundstate calculation == === Analysis of the DOS === === Bandstructure using WANNIER90 === == Obtain DFT virtual orbitals == == The GW calculation == === Analys…'
17:2617:26, 11 September 2012 diff hist 0‎ ENCUT ‎No edit summary
17:2617:26, 11 September 2012 diff hist −1‎ ENCUT ‎No edit summary
17:2617:26, 11 September 2012 diff hist −40‎ ENCUT ‎No edit summary
17:2117:21, 11 September 2012 diff hist −2‎ ENCUT ‎No edit summary
17:2117:21, 11 September 2012 diff hist +23‎ ENCUT ‎No edit summary
17:1717:17, 11 September 2012 diff hist +19‎ N ENMAX ‎ moved ENMAX to ENCUT current
17:1717:17, 11 September 2012 diff hist 0‎ m ENCUT ‎ moved ENMAX to ENCUT

13:5713:57, 3 September 2012 diff hist +196‎ N Talk:Monopole Dipole and Quadrupole Corrections ‎ Created page with 'The description of the tags is too short, and in several cases not correct. Probably this page should basically duplicate the corresponding manual section completely. References…'
13:5213:52, 3 September 2012 diff hist +80‎ DIPOL ‎No edit summary
13:0313:03, 3 September 2012 diff hist +322‎ DIPOL ‎No edit summary
12:5012:50, 3 September 2012 diff hist +197‎ Monopole Dipole and Quadrupole Corrections ‎No edit summary
12:4812:48, 3 September 2012 diff hist +71‎ DIPOL ‎No edit summary
12:4512:45, 3 September 2012 diff hist +95‎ DIPOL ‎ →‎Related Tags and Sections
12:4412:44, 3 September 2012 diff hist −40‎ DIPOL ‎No edit summary
12:4312:43, 3 September 2012 diff hist 0‎ DIPOL ‎No edit summary
12:4112:41, 3 September 2012 diff hist +66‎ DIPOL ‎No edit summary

12:1012:10, 13 June 2012 diff hist +30‎ Bandgap of Si in GW ‎ →‎Step 1: a DFT groundstate calculation
12:1012:10, 13 June 2012 diff hist +206‎ Bandgap of Si in GW ‎ →‎Beyond G0W0: GW0
12:0612:06, 13 June 2012 diff hist +60‎ Bandgap of Si in GW ‎ →‎Step 1: a DFT groundstate calculation

22:4022:40, 9 June 2012 diff hist +14‎ Collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation ‎No edit summary
22:3822:38, 9 June 2012 diff hist +123‎ Collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation ‎No edit summary
22:2722:27, 9 June 2012 diff hist −5‎ Collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation ‎No edit summary
17:0317:03, 9 June 2012 diff hist −4‎ Bandstructure of Si in GW (VASP2WANNIER90) ‎No edit summary

17:2017:20, 8 June 2012 diff hist 0‎ Si bandstructure ‎ →‎Download

17:2017:20, 7 June 2012 diff hist +97‎ N Talk:Dielectric properties of SiC ‎ Created page with 'Should we include something on the description of dielectric properties using hybrid functionals?' current
17:1817:18, 7 June 2012 diff hist +68‎ N Talk:Bandgap of Si in GW ‎ Created page with 'Do we want to include something on single-shot GW starting from HSE?' current
17:1117:11, 7 June 2012 diff hist +73‎ Bandgap of Si in GW ‎No edit summary
17:0917:09, 7 June 2012 diff hist +150‎ Bandgap of Si in GW ‎No edit summary
16:5216:52, 7 June 2012 diff hist +87‎ Bandgap of Si in GW ‎ →‎Step 3: the actual GW calculation
16:5116:51, 7 June 2012 diff hist +3,464‎ Bandgap of Si in GW ‎ →‎Step 3: the actual GW calculation
16:4816:48, 7 June 2012 diff hist −6‎ Bandgap of Si in GW ‎No edit summary
16:3816:38, 7 June 2012 diff hist +29‎ Bandgap of Si in GW ‎ →‎Beyond the random-phase-approximation
16:3616:36, 7 June 2012 diff hist +257‎ Bandgap of Si in GW ‎No edit summary
16:3416:34, 7 June 2012 diff hist +241‎ Bandgap of Si in GW ‎ →‎Beyond the random-phase-approximation
16:3016:30, 7 June 2012 diff hist +2‎ Bandgap of Si in GW ‎No edit summary
16:2916:29, 7 June 2012 diff hist −6‎ Bandgap of Si in GW ‎ →‎Beyond G0W0: GW0
16:2816:28, 7 June 2012 diff hist +47‎ Bandgap of Si in GW ‎No edit summary
16:2616:26, 7 June 2012 diff hist +91‎ Bandgap of Si in GW ‎ →‎Beyond G0W0: GW0
16:2416:24, 7 June 2012 diff hist +14‎ Bandgap of Si in GW ‎ →‎Beyond G0W0: GW0
16:2416:24, 7 June 2012 diff hist +305‎ Bandgap of Si in GW ‎ →‎Beyond G0W0: GW0
16:2016:20, 7 June 2012 diff hist +1‎ Bandgap of Si in GW ‎ →‎Step: obtain DFT virtual orbitals
16:2016:20, 7 June 2012 diff hist +398‎ Bandgap of Si in GW ‎ →‎Step 3: the actual GW calculation
16:1316:13, 7 June 2012 diff hist −1‎ Bandgap of Si in GW ‎ →‎Step 3: the actual GW calculation
16:1216:12, 7 June 2012 diff hist +45‎ Bandgap of Si in GW ‎ →‎Step 3: the actual GW calculation
16:0916:09, 7 June 2012 diff hist +483‎ Bandgap of Si in GW ‎ →‎Step 3: the actual GW calculation
16:0816:08, 7 June 2012 diff hist +141‎ Bandgap of Si in GW ‎No edit summary
16:0616:06, 7 June 2012 diff hist +394‎ Bandgap of Si in GW ‎No edit summary
16:0016:00, 7 June 2012 diff hist +123‎ Bandgap of Si in GW ‎ →‎Step: obtain DFT virtual orbitals
15:5715:57, 7 June 2012 diff hist +33‎ Dielectric properties of SiC ‎ →‎Including local field effects
15:5715:57, 7 June 2012 diff hist +23‎ Dielectric properties of SiC ‎ →‎Including local field effects
15:5515:55, 7 June 2012 diff hist +15‎ Dielectric properties of SiC ‎ →‎Including local field effects
15:5315:53, 7 June 2012 diff hist +384‎ Bandgap of Si in GW ‎No edit summary
15:3815:38, 7 June 2012 diff hist +116‎ Bandgap of Si in GW ‎No edit summary
15:3415:34, 7 June 2012 diff hist +145‎ Bandgap of Si in GW ‎No edit summary
15:0115:01, 7 June 2012 diff hist +368‎ N Bandgap of Si in GW ‎ Created page with 'Description: calculation of the bandgap of Si using various flavours of GW. ---- *INCAR <pre> </pre> *KPOINTS <pre> </pre> *POSCAR <pre> </pre> == Download == [http://www.…'
14:4414:44, 7 June 2012 diff hist +500‎ N Dielectric properties of Si ‎ Created page with 'Description: the static and frequency dependent dielectric properties of Si. ---- Please have a look at the example on [[Dielectric_properties_of_SiC|calculation of the static a…'
14:4014:40, 7 June 2012 diff hist +12,798‎ N Dielectric properties of SiC ‎ Created page with 'Description: the static and frequency dependent dielectric properties of SiC. ---- == Static dielectric properties == === Density functional perturbation theory === Let us sta…'

17:4117:41, 6 June 2012 diff hist +4‎ H2O vibration ‎No edit summary
17:3917:39, 6 June 2012 diff hist +4‎ H2O vibration ‎No edit summary

14:1514:15, 5 June 2012 diff hist 0‎ Fcc Si bandstructure ‎No edit summary

18:0918:09, 4 June 2012 diff hist +18‎ Fcc Ni DOS ‎No edit summary
18:0818:08, 4 June 2012 diff hist +10‎ Fcc Ni ‎No edit summary
18:0718:07, 4 June 2012 diff hist +32‎ Cd Si relaxation ‎No edit summary
18:0618:06, 4 June 2012 diff hist +20‎ Beta-tin Si ‎No edit summary
18:0618:06, 4 June 2012 diff hist +34‎ Cd Si volume relaxation ‎No edit summary
18:0518:05, 4 June 2012 diff hist +18‎ Cd Si ‎No edit summary
18:0518:05, 4 June 2012 diff hist +20‎ Fcc Si bandstructure ‎No edit summary
18:0418:04, 4 June 2012 diff hist +18‎ Fcc Si DOS ‎No edit summary
18:0418:04, 4 June 2012 diff hist +10‎ Fcc Si ‎No edit summary
17:4817:48, 4 June 2012 diff hist +1,025‎ N Fcc Ni DOS ‎ Created page with '*INCAR SYSTEM = fcc Ni ISTART = 0 ; ICHARG=2 ENCUT = 270 ISMEAR = -5 LORBIT=11 ISPIN=2 MAGMOM = 1 *KPOINTS k-points 0 Monkhorst Pack 11 11 11 0 0…'
17:4517:45, 4 June 2012 diff hist +1,410‎ N Fcc Ni ‎ Created page with 'Description: fcc Ni (a spinpolarized metal). The bash-script <tt>loop.sh</tt> runs fcc Ni at several different lattice constants (3.0-3.9 Å) and collects free energy versus latt…'
17:3817:38, 4 June 2012 diff hist +629‎ N Cd Si relaxation ‎ Created page with 'Description: relax the internal coordinates of a perturbed cd Si structure. ---- *INCAR System = diamond Si START = 0 ; ICHARG=2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1; NS…'
17:3517:35, 4 June 2012 diff hist +551‎ N Beta-tin Si ‎ Created page with '*INCAR System = diamond Si ISMEAR = 0; SIGMA = 0.1; ENMAX = 240 IBRION=2; ISIF=3 ; NSW=15 EDIFF = 0.1E-04 EDIFFG = -0.01 *KPOINTS k-points 0 Monkhorst Pack 11 11 …'
17:3317:33, 4 June 2012 diff hist +630‎ N Cd Si volume relaxation ‎ Created page with 'Description: relax the internal coordinates, volume, and cell shape, of cd Si. ---- *INCAR System = diamond Si ISMEAR = 0; SIGMA = 0.1; ENMAX = 240 IBRION=2; ISIF=3 ; NSW=…'
17:2917:29, 4 June 2012 diff hist −1‎ Cd Si ‎No edit summary
17:2917:29, 4 June 2012 diff hist +1,488‎ N Cd Si ‎ Created page with 'Description: the bash-script <tt>loop.sh</tt> runs Si in the cubic diamond (cd) structure at several different lattice constants (5.1-5.7 Å) and collects free energy versus latt…'
17:2217:22, 4 June 2012 diff hist −1‎ Fcc Si bandstructure ‎No edit summary
17:2217:22, 4 June 2012 diff hist +1,117‎ N Fcc Si bandstructure ‎ Created page with 'Description: compute the bandstructure in fcc Si along L-Γ-X-U and K-Γ '''Mind''': For this calculations you need the {{FILE|CHGCAR}} file of the [[Fcc Si DOS|fcc Si…'
16:4116:41, 4 June 2012 diff hist +166‎ Fcc Si DOS ‎No edit summary
16:3816:38, 4 June 2012 diff hist −5‎ Fcc Si ‎No edit summary
16:3716:37, 4 June 2012 diff hist −13‎ Fcc Si DOS ‎No edit summary
16:3516:35, 4 June 2012 diff hist +675‎ Fcc Si DOS ‎No edit summary
16:2916:29, 4 June 2012 diff hist +229‎ N Fcc Si DOS ‎ Created page with '*INCAR *KPOINTS *POSCAR == Download == [http://www.vasp.at/vasp-workshop/examples/name.tgz name.tgz] ---- To the list of examples or to the […'
16:2816:28, 4 June 2012 diff hist 0‎ Fcc Si ‎No edit summary
16:2816:28, 4 June 2012 diff hist +293‎ Fcc Si ‎No edit summary
16:1616:16, 4 June 2012 diff hist +184‎ Fcc Si ‎No edit summary
16:0916:09, 4 June 2012 diff hist +859‎ N Fcc Si ‎ Created page with '*INCAR System = fcc Si ISTART = 0 ; ICHARG=2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1 *KPOINTS k-points 0 Monkhorst Pack 11 11 11 0 0 0 *POSCAR fcc Si: 3.9 0.…'
15:4715:47, 4 June 2012 diff hist +870‎ N H2O molecular dynamics ‎ Created page with '*INCAR PREC = Normal ! standard precision ENMAX = 400 ! cutoff should be set manually ISMEAR = 0 ; SIGMA = 0.1 IBRION = 0 ! molecular dynamics NSW = 100 …'
15:4515:45, 4 June 2012 diff hist +14‎ CO partial DOS ‎No edit summary
15:4215:42, 4 June 2012 diff hist 0‎ m CO partial DOS ‎ moved CO2 partial DOS to CO partial DOS: old one was wrong
15:4215:42, 4 June 2012 diff hist +853‎ N CO partial DOS ‎ Created page with '*INCAR SYSTEM = CO molecule in a box ISMEAR = 0 ! Gaussian smearing LORBIT = 11 *KPOINTS Gamma-point only 1 ! one k-point rec ! in units of the reciprocal lat…'
15:4015:40, 4 June 2012 diff hist +989‎ N H2O vibration ‎ Created page with '*INCAR SYSTEM = H2O vibration ISMEAR = 0 ! Gaussian smearing IBRION = 5 ! use the conjugate gradient algorithm NFREE = 2 ! central differences POTIM = 0.02 ! 0.02 A s…'
15:3815:38, 4 June 2012 diff hist +858‎ N H2O ‎ Created page with '*INCAR PREC = Normal ! standard precision ENMAX = 400 ! cutoff should be set manually ISMEAR = 0 ; SIGMA = 0.1 IBRION = 1 ! use DIIS algorithm to converge NFR…'
15:3615:36, 4 June 2012 diff hist +1,003‎ N CO vibration ‎ Created page with '*INCAR SYSTEM = CO molecule in a box ISMEAR = 0 ! Gaussian smearing IBRION = 5 ! use the conjugate gradient algorithm NFREE = 2 ! central differences POTIM = 0.02 ! 0…'
15:3415:34, 4 June 2012 diff hist +849‎ N CO ‎ Created page with '*INCAR SYSTEM = CO molecule in a box ISMEAR = 0 ! Gaussian smearing NSW = 5 ! 5 ionic steps IBRION = 2 ! use the conjugate gradient algorithm *KPOINTS Gamma-point only …'
15:3315:33, 4 June 2012 diff hist +874‎ N O dimer ‎ Created page with '*INCAR SYSTEM = O2 dimer in a box ISMEAR = 0 ! Gaussian smearing ISPIN = 2 ! spin polarized calculation NSW = 5 ! 5 ionic steps IBRION = 2 ! use the conjugate gradient a…'
15:3115:31, 4 June 2012 diff hist −1‎ O atom ‎No edit summary
15:3115:31, 4 June 2012 diff hist +780‎ N O atom spinpolarized low symmetry ‎ Created page with '*INCAR SYSTEM = O atom in a box ISMEAR = 0 ! Gaussian smearing SIGMA = 0.01 ISPIN = 2 ! spin polarized calculation *KPOINTS Gamma-point only 1 ! one k-point r…'
15:2815:28, 4 June 2012 diff hist +753‎ N O atom spinpolarized ‎ Created page with '*INCAR SYSTEM = O atom in a box ISMEAR = 0 ! Gaussian smearing ISPIN = 2 ! spin polarized calculation *KPOINTS Gamma-point only 1 ! one k-point rec ! in u…'
15:2415:24, 4 June 2012 diff hist +94‎ O atom ‎No edit summary
15:1915:19, 4 June 2012 diff hist +30‎ O atom ‎No edit summary
15:1815:18, 4 June 2012 diff hist −12‎ O atom ‎No edit summary
15:1815:18, 4 June 2012 diff hist +12‎ O atom ‎No edit summary
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13:1813:18, 4 June 2012 diff hist +112‎ N Category:Examples ‎ Created page with 'All articles related to VASP example calculations ---- Contents Examples'

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12:0612:06, 28 February 2011 diff hist +108‎ N Talk:ScGW0 caveat ‎ Created page with 'Probably we should merge this ''caveat'' with scGW0 recipe page, and then remove it as a standalone article.' current

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13:1913:19, 14 April 2010 diff hist +6‎ Main Page ‎No edit summary current
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12:5512:55, 14 April 2010 diff hist 0‎ m The VASP Manual ‎ 1 revision
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