Static calculation with Selective dynamics switched on.
Posted: Fri Jan 19, 2007 2:16 pm
Hi,
I just did a test in which in one case I used the selective Dynamics tag in the POSCAR file, and all boolean tags for the atoms set to F and IBRION= -1 in INCAR,
and in the second case none of these tags were used. As far as I understood from the manual these 2 settings should do exactly the same calculations? The results proved me wrong so I would like to know what the actual difference is and how this influences calculations.
Thx Danny,
<span class='smallblacktext'>[ Edited ]</span>
I just did a test in which in one case I used the selective Dynamics tag in the POSCAR file, and all boolean tags for the atoms set to F and IBRION= -1 in INCAR,
and in the second case none of these tags were used. As far as I understood from the manual these 2 settings should do exactly the same calculations? The results proved me wrong so I would like to know what the actual difference is and how this influences calculations.
Code: Select all
[b]with tags[/b]
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:Â Â Â 1Â Â Â Â Â 0.174654125930E+05Â Â Â Â 0.17465E+05Â Â Â -0.42067E+05Â 10048Â Â Â 0.316E+03
DAV:Â Â Â 2Â Â Â Â Â 0.338912000284E+04Â Â Â -0.14076E+05Â Â Â -0.13692E+05Â 11496Â Â Â 0.697E+02
DAV:Â Â Â 3Â Â Â Â -0.471437747708E+02Â Â Â -0.34363E+04Â Â Â -0.32410E+04Â 12868Â Â Â 0.215E+02
DAV:Â Â Â 4Â Â Â Â -0.459677061969E+03Â Â Â -0.41253E+03Â Â Â -0.40119E+03Â 11632Â Â Â 0.857E+01
DAV:Â Â Â 5Â Â Â Â -0.479483658228E+03Â Â Â -0.19807E+02Â Â Â -0.19605E+02Â 11840Â Â Â 0.208E+01Â Â Â Â 0.343E-01
DAV:Â Â Â 6Â Â Â Â -0.480132764528E+03Â Â Â -0.64911E+00Â Â Â -0.75340E+00Â 13760Â Â Â 0.377E+00Â Â Â Â 0.151E-01
DAV:Â Â Â 7Â Â Â Â -0.480153683630E+03Â Â Â -0.20919E-01Â Â Â -0.21949E-01Â 11112Â Â Â 0.110E+00Â Â Â Â 0.117E-01
DAV:Â Â Â 8Â Â Â Â -0.480155607902E+03Â Â Â -0.19243E-02Â Â Â -0.21888E-02Â 11864Â Â Â 0.494E-01Â Â Â Â 0.962E-02
DAV:Â Â Â 9Â Â Â Â -0.480156217919E+03Â Â Â -0.61002E-03Â Â Â -0.69205E-03Â 16928Â Â Â 0.183E-01Â Â Â Â 0.839E-02
DAV:Â Â 10Â Â Â Â -0.480156150872E+03Â Â Â Â 0.67047E-04Â Â Â -0.25162E-04Â 11376Â Â Â 0.497E-02Â Â Â Â 0.617E-02
DAV:Â Â 11Â Â Â Â -0.480156113019E+03Â Â Â Â 0.37853E-04Â Â Â -0.64565E-05Â 10536Â Â Â 0.400E-02Â Â Â Â 0.449E-02
DAV:Â Â 12Â Â Â Â -0.480156083479E+03Â Â Â Â 0.29540E-04Â Â Â -0.46879E-05Â Â 9992Â Â Â 0.297E-02Â Â Â Â 0.250E-02
DAV:Â Â 13Â Â Â Â -0.480156072754E+03Â Â Â Â 0.10725E-04Â Â Â -0.30236E-05Â Â 7808Â Â Â 0.214E-02Â Â Â Â 0.800E-03
DAV:Â Â 14Â Â Â Â -0.480156072956E+03Â Â Â -0.20221E-06Â Â Â -0.12223E-05Â Â 5920Â Â Â 0.136E-02
   1 F= -.48015607E+03 E0= -.48015494E+03  d E =-.338462E-02
[b]without tags[/b]
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:Â Â Â 1Â Â Â Â Â 0.174675717427E+05Â Â Â Â 0.17468E+05Â Â Â -0.42085E+05Â 10048Â Â Â 0.316E+03
DAV:Â Â Â 2Â Â Â Â Â 0.339579315384E+04Â Â Â -0.14072E+05Â Â Â -0.13688E+05Â 11496Â Â Â 0.697E+02
DAV:Â Â Â 3Â Â Â Â -0.438717723215E+02Â Â Â -0.34397E+04Â Â Â -0.32391E+04Â 12836Â Â Â 0.215E+02
DAV:Â Â Â 4Â Â Â Â -0.459180731439E+03Â Â Â -0.41531E+03Â Â Â -0.40389E+03Â 11544Â Â Â 0.858E+01
DAV:Â Â Â 5Â Â Â Â -0.479509910141E+03Â Â Â -0.20329E+02Â Â Â -0.20116E+02Â 12024Â Â Â 0.210E+01Â Â Â Â 0.326E-01
DAV:Â Â Â 6Â Â Â Â -0.480132389542E+03Â Â Â -0.62248E+00Â Â Â -0.72641E+00Â 13728Â Â Â 0.368E+00Â Â Â Â 0.145E-01
DAV:Â Â Â 7Â Â Â Â -0.480153696815E+03Â Â Â -0.21307E-01Â Â Â -0.22245E-01Â 11160Â Â Â 0.112E+00Â Â Â Â 0.113E-01
DAV:Â Â Â 8Â Â Â Â -0.480155563524E+03Â Â Â -0.18667E-02Â Â Â -0.21164E-02Â 11816Â Â Â 0.490E-01Â Â Â Â 0.913E-02
DAV:Â Â Â 9Â Â Â Â -0.480156197975E+03Â Â Â -0.63445E-03Â Â Â -0.70551E-03Â 16952Â Â Â 0.182E-01Â Â Â Â 0.803E-02
DAV:Â Â 10Â Â Â Â -0.480156139428E+03Â Â Â Â 0.58547E-04Â Â Â -0.24310E-04Â 11216Â Â Â 0.494E-02Â Â Â Â 0.588E-02
DAV:Â Â 11Â Â Â Â -0.480156104145E+03Â Â Â Â 0.35283E-04Â Â Â -0.63353E-05Â 10520Â Â Â 0.396E-02Â Â Â Â 0.413E-02
DAV:Â Â 12Â Â Â Â -0.480156081217E+03Â Â Â Â 0.22929E-04Â Â Â -0.40323E-05Â Â 9184Â Â Â 0.286E-02Â Â Â Â 0.233E-02
DAV:Â Â 13Â Â Â Â -0.480156072678E+03Â Â Â Â 0.85385E-05Â Â Â -0.27295E-05Â Â 7336Â Â Â 0.213E-02
   1 F= -.48015607E+03 E0= -.48015494E+03  d E =-.338346E-02
Thx Danny,
<span class='smallblacktext'>[ Edited ]</span>