Dear All,
a question about NSW in IBRION=8 calculation.
Should I setup NSW=number of ions?
I mean I did NSW=1 and I got the 3 displacement (x,y,z) only for 1 ion, thus I wonder if I have to choose NSW=32 for my 32 atom supercell of graphene in order to calculate the frequencies of my system.
Thanks in advance,
Best.
Giacomo
Below My INCAR
SYSTEM = C_Graphene_like
# xc
ISTART = 1
GGA=PE
#electronic relaxation
PREC= High
ENCUT=500.0
ENAUG=605.0
#SIGMA = 0.05 eV of Temperature smearing
ISMEAR = -5
SIGMA = 0.005
#electronic RELAXATION
NELMIN = 4
NELM = 200
ISIF = 3
ISPIN=2
LORBIT = 11
ALGO=Fast
ICHARG=0
IBRION= 8
LREAL=.FALSE. !needed for good convergence
NFREE=2
POTIM=0.015
EDIFF = 1.E-8
#Ionic Relaxation (coarse for structural opt only)
NSW= 1
PHONON AND NSW
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giacomo giorgi
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PHONON AND NSW
Last edited by giacomo giorgi on Thu Dec 20, 2012 9:53 am, edited 1 time in total.
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giacomo giorgi
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PHONON AND NSW
ANY IDEA?
Thanks and Merry Xmas,
Giacomo
Thanks and Merry Xmas,
Giacomo
Last edited by giacomo giorgi on Sat Dec 22, 2012 9:27 am, edited 1 time in total.
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giacomo giorgi
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- Posts: 122
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PHONON AND NSW
Is it my INCAR safe?
Last edited by giacomo giorgi on Mon Dec 24, 2012 10:23 am, edited 1 time in total.
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alex
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PHONON AND NSW
Hi Giacomo,
IBRIOUN = 7 or 8 calculates analytical derivatives, so you may omit NFREE, POTIM and NSW.
Cheers,
alex
IBRIOUN = 7 or 8 calculates analytical derivatives, so you may omit NFREE, POTIM and NSW.
Cheers,
alex
Last edited by alex on Thu Dec 27, 2012 3:50 pm, edited 1 time in total.
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giacomo giorgi
- Full Member
- Posts: 122
- Joined: Tue Mar 10, 2009 2:04 am
PHONON AND NSW
Thanks Alex!
Let me ask you one thing more. Even if my system is constituted by 32 atoms, should I wait for such vasp.log file where it seems there are only three displacements? Does it depend by The fact that IBRION=8 uses analytical derivatives ?
Thanks a lot,
Giacomo
FFT: planning ...( 1 )
reading WAVECAR
the WAVECAR file was read sucessfully
initial charge from wavefunction
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 -0.173329520421E+03 -0.17333E+03 -0.91480E-11 10736 0.256E-04 0.454E-06
RMM: 2 -0.173329520421E+03 -0.51386E-09 -0.69042E-10 6754 0.354E-04 0.220E-06
RMM: 3 -0.173329520421E+03 0.79581E-10 -0.53843E-10 6663 0.251E-04 0.252E-06
RMM: 4 -0.173329520421E+03 0.12233E-09 -0.43684E-10 6548 0.218E-04
1 F= -.17332952E+03 E0= -.17332952E+03 d E =0.000000E+00 mag= 0.0000
Linear response reoptimize wavefunctions to high precision
DAV: 1 -0.173329520420E+03 0.74533E-09 0.37999E-10 10072 0.207E-04
DAV: 2 -0.173329520420E+03 -0.86402E-11 0.44986E-10 9168 0.181E-04
Linear response DOF= 3
Linear response progress:
Degree of freedom: 1/ 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.287018621122E-01 0.40630E-01 -0.25147E-01 11982 0.151E+01
RMM: 2 -0.437991253726E-01 -0.15097E-01 -0.90657E-03 22190 0.833E-01 0.299E-01
RMM: 3 -0.414564304497E-01 0.23427E-02 -0.46209E-03 19614 0.537E-01 0.146E-01
RMM: 4 -0.409554145879E-01 0.50102E-03 -0.80727E-04 19114 0.240E-01 0.763E-02
RMM: 5 -0.408490596537E-01 0.10635E-03 -0.36256E-04 20988 0.984E-02 0.397E-02
RMM: 6 -0.408210718129E-01 0.27988E-04 -0.11999E-04 21620 0.571E-02 0.188E-02
RMM: 7 -0.408168511824E-01 0.42206E-05 -0.36158E-05 21674 0.317E-02 0.860E-03
RMM: 8 -0.408164210824E-01 0.43010E-06 -0.14801E-05 23256 0.146E-02 0.412E-03
RMM: 9 -0.408158985015E-01 0.52258E-06 -0.21810E-06 22476 0.731E-03 0.185E-03
RMM: 10 -0.408161126522E-01 -0.21415E-06 -0.22261E-06 23056 0.392E-03 0.973E-04
RMM: 11 -0.408161537572E-01 -0.41105E-07 -0.73473E-07 21922 0.214E-03 0.350E-04
RMM: 12 -0.408161319240E-01 0.21833E-07 -0.77718E-07 23791 0.111E-03 0.189E-04
RMM: 13 -0.408161434599E-01 -0.11536E-07 -0.26148E-07 25479 0.601E-04 0.117E-04
RMM: 14 -0.408161293054E-01 0.14155E-07 -0.18244E-07 22846 0.451E-04 0.467E-05
RMM: 15 -0.408160944239E-01 0.34881E-07 -0.41324E-08 25865 0.341E-04 0.220E-05
RMM: 16 -0.408161027778E-01 -0.83538E-08 -0.58286E-08 24598 0.315E-04 0.161E-05
force on displaced ion 1 direction 1 : -13.138 0.288 0.000
Linear response progress:
Degree of freedom: 2/ 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.288127661640E-01 0.12003E-01 -0.24839E-01 11994 0.150E+01
RMM: 2 -0.441372378639E-01 -0.15324E-01 -0.10778E-02 21742 0.837E-01 0.301E-01
RMM: 3 -0.415944417254E-01 0.25428E-02 -0.48655E-03 19770 0.539E-01 0.146E-01
RMM: 4 -0.410963359286E-01 0.49811E-03 -0.92339E-04 18948 0.239E-01 0.766E-02
RMM: 5 -0.409853161363E-01 0.11102E-03 -0.47931E-04 21244 0.101E-01 0.402E-02
RMM: 6 -0.409508415506E-01 0.34475E-04 -0.11101E-04 21234 0.575E-02 0.191E-02
RMM: 7 -0.409451543223E-01 0.56872E-05 -0.11060E-05 21820 0.328E-02 0.880E-03
RMM: 8 -0.409468615685E-01 -0.17072E-05 -0.77795E-06 23116 0.143E-02 0.478E-03
RMM: 9 -0.409466866198E-01 0.17495E-06 -0.59683E-07 22474 0.782E-03 0.190E-03
RMM: 10 -0.409468978719E-01 -0.21125E-06 -0.11970E-06 22332 0.399E-03 0.905E-04
RMM: 11 -0.409467987801E-01 0.99092E-07 0.73545E-07 22336 0.227E-03 0.354E-04
RMM: 12 -0.409468806964E-01 -0.81916E-07 -0.14577E-07 23240 0.118E-03 0.206E-04
RMM: 13 -0.409468971471E-01 -0.16451E-07 -0.16643E-09 25154 0.674E-04 0.122E-04
RMM: 14 -0.409469235040E-01 -0.26357E-07 -0.19085E-08 22042 0.495E-04 0.505E-05
RMM: 15 -0.409469095396E-01 0.13964E-07 -0.12091E-07 25914 0.347E-04 0.250E-05
RMM: 16 -0.409468920525E-01 0.17487E-07 0.39470E-08 24020 0.327E-04 0.187E-05
RMM: 17 -0.409468993656E-01 -0.73131E-08 0.99548E-09 26763 0.269E-04 0.108E-05
force on displaced ion 1 direction 2 : 0.207 -13.416 0.000
Linear response progress:
Degree of freedom: 3/ 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.226435860904E-01 0.18303E-01 -0.43073E-01 13466 0.142E+01
RMM: 2 -0.300502081822E-01 -0.74066E-02 -0.27540E-03 19576 0.446E-01 0.168E-01
RMM: 3 -0.296678317629E-01 0.38238E-03 -0.47350E-04 19171 0.164E-01 0.900E-02
RMM: 4 -0.295124710152E-01 0.15536E-03 -0.27675E-04 20810 0.726E-02 0.188E-02
RMM: 5 -0.295134291115E-01 -0.95810E-06 -0.27331E-05 20879 0.351E-02 0.396E-03
RMM: 6 -0.295100715597E-01 0.33576E-05 -0.65731E-06 22259 0.154E-02 0.141E-03
RMM: 7 -0.295178029139E-01 -0.77314E-05 -0.42377E-05 23524 0.214E-02 0.468E-04
RMM: 8 -0.295225531375E-01 -0.47502E-05 -0.49682E-05 23814 0.241E-02 0.309E-04
RMM: 9 -0.295326248347E-01 -0.10072E-04 -0.35742E-05 23946 0.204E-02 0.176E-04
RMM: 10 -0.295333515273E-01 -0.72669E-06 -0.14264E-05 23774 0.135E-02 0.955E-05
RMM: 11 -0.295338447388E-01 -0.49321E-06 -0.15713E-05 23650 0.139E-02 0.709E-05
RMM: 12 -0.295350652494E-01 -0.12205E-05 -0.16230E-05 23703 0.134E-02 0.432E-05
force on displaced ion 1 direction 3 : 0.000 0.000 -2.022
Linear response finished
writing wavefunctions
Let me ask you one thing more. Even if my system is constituted by 32 atoms, should I wait for such vasp.log file where it seems there are only three displacements? Does it depend by The fact that IBRION=8 uses analytical derivatives ?
Thanks a lot,
Giacomo
FFT: planning ...( 1 )
reading WAVECAR
the WAVECAR file was read sucessfully
initial charge from wavefunction
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 -0.173329520421E+03 -0.17333E+03 -0.91480E-11 10736 0.256E-04 0.454E-06
RMM: 2 -0.173329520421E+03 -0.51386E-09 -0.69042E-10 6754 0.354E-04 0.220E-06
RMM: 3 -0.173329520421E+03 0.79581E-10 -0.53843E-10 6663 0.251E-04 0.252E-06
RMM: 4 -0.173329520421E+03 0.12233E-09 -0.43684E-10 6548 0.218E-04
1 F= -.17332952E+03 E0= -.17332952E+03 d E =0.000000E+00 mag= 0.0000
Linear response reoptimize wavefunctions to high precision
DAV: 1 -0.173329520420E+03 0.74533E-09 0.37999E-10 10072 0.207E-04
DAV: 2 -0.173329520420E+03 -0.86402E-11 0.44986E-10 9168 0.181E-04
Linear response DOF= 3
Linear response progress:
Degree of freedom: 1/ 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.287018621122E-01 0.40630E-01 -0.25147E-01 11982 0.151E+01
RMM: 2 -0.437991253726E-01 -0.15097E-01 -0.90657E-03 22190 0.833E-01 0.299E-01
RMM: 3 -0.414564304497E-01 0.23427E-02 -0.46209E-03 19614 0.537E-01 0.146E-01
RMM: 4 -0.409554145879E-01 0.50102E-03 -0.80727E-04 19114 0.240E-01 0.763E-02
RMM: 5 -0.408490596537E-01 0.10635E-03 -0.36256E-04 20988 0.984E-02 0.397E-02
RMM: 6 -0.408210718129E-01 0.27988E-04 -0.11999E-04 21620 0.571E-02 0.188E-02
RMM: 7 -0.408168511824E-01 0.42206E-05 -0.36158E-05 21674 0.317E-02 0.860E-03
RMM: 8 -0.408164210824E-01 0.43010E-06 -0.14801E-05 23256 0.146E-02 0.412E-03
RMM: 9 -0.408158985015E-01 0.52258E-06 -0.21810E-06 22476 0.731E-03 0.185E-03
RMM: 10 -0.408161126522E-01 -0.21415E-06 -0.22261E-06 23056 0.392E-03 0.973E-04
RMM: 11 -0.408161537572E-01 -0.41105E-07 -0.73473E-07 21922 0.214E-03 0.350E-04
RMM: 12 -0.408161319240E-01 0.21833E-07 -0.77718E-07 23791 0.111E-03 0.189E-04
RMM: 13 -0.408161434599E-01 -0.11536E-07 -0.26148E-07 25479 0.601E-04 0.117E-04
RMM: 14 -0.408161293054E-01 0.14155E-07 -0.18244E-07 22846 0.451E-04 0.467E-05
RMM: 15 -0.408160944239E-01 0.34881E-07 -0.41324E-08 25865 0.341E-04 0.220E-05
RMM: 16 -0.408161027778E-01 -0.83538E-08 -0.58286E-08 24598 0.315E-04 0.161E-05
force on displaced ion 1 direction 1 : -13.138 0.288 0.000
Linear response progress:
Degree of freedom: 2/ 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.288127661640E-01 0.12003E-01 -0.24839E-01 11994 0.150E+01
RMM: 2 -0.441372378639E-01 -0.15324E-01 -0.10778E-02 21742 0.837E-01 0.301E-01
RMM: 3 -0.415944417254E-01 0.25428E-02 -0.48655E-03 19770 0.539E-01 0.146E-01
RMM: 4 -0.410963359286E-01 0.49811E-03 -0.92339E-04 18948 0.239E-01 0.766E-02
RMM: 5 -0.409853161363E-01 0.11102E-03 -0.47931E-04 21244 0.101E-01 0.402E-02
RMM: 6 -0.409508415506E-01 0.34475E-04 -0.11101E-04 21234 0.575E-02 0.191E-02
RMM: 7 -0.409451543223E-01 0.56872E-05 -0.11060E-05 21820 0.328E-02 0.880E-03
RMM: 8 -0.409468615685E-01 -0.17072E-05 -0.77795E-06 23116 0.143E-02 0.478E-03
RMM: 9 -0.409466866198E-01 0.17495E-06 -0.59683E-07 22474 0.782E-03 0.190E-03
RMM: 10 -0.409468978719E-01 -0.21125E-06 -0.11970E-06 22332 0.399E-03 0.905E-04
RMM: 11 -0.409467987801E-01 0.99092E-07 0.73545E-07 22336 0.227E-03 0.354E-04
RMM: 12 -0.409468806964E-01 -0.81916E-07 -0.14577E-07 23240 0.118E-03 0.206E-04
RMM: 13 -0.409468971471E-01 -0.16451E-07 -0.16643E-09 25154 0.674E-04 0.122E-04
RMM: 14 -0.409469235040E-01 -0.26357E-07 -0.19085E-08 22042 0.495E-04 0.505E-05
RMM: 15 -0.409469095396E-01 0.13964E-07 -0.12091E-07 25914 0.347E-04 0.250E-05
RMM: 16 -0.409468920525E-01 0.17487E-07 0.39470E-08 24020 0.327E-04 0.187E-05
RMM: 17 -0.409468993656E-01 -0.73131E-08 0.99548E-09 26763 0.269E-04 0.108E-05
force on displaced ion 1 direction 2 : 0.207 -13.416 0.000
Linear response progress:
Degree of freedom: 3/ 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.226435860904E-01 0.18303E-01 -0.43073E-01 13466 0.142E+01
RMM: 2 -0.300502081822E-01 -0.74066E-02 -0.27540E-03 19576 0.446E-01 0.168E-01
RMM: 3 -0.296678317629E-01 0.38238E-03 -0.47350E-04 19171 0.164E-01 0.900E-02
RMM: 4 -0.295124710152E-01 0.15536E-03 -0.27675E-04 20810 0.726E-02 0.188E-02
RMM: 5 -0.295134291115E-01 -0.95810E-06 -0.27331E-05 20879 0.351E-02 0.396E-03
RMM: 6 -0.295100715597E-01 0.33576E-05 -0.65731E-06 22259 0.154E-02 0.141E-03
RMM: 7 -0.295178029139E-01 -0.77314E-05 -0.42377E-05 23524 0.214E-02 0.468E-04
RMM: 8 -0.295225531375E-01 -0.47502E-05 -0.49682E-05 23814 0.241E-02 0.309E-04
RMM: 9 -0.295326248347E-01 -0.10072E-04 -0.35742E-05 23946 0.204E-02 0.176E-04
RMM: 10 -0.295333515273E-01 -0.72669E-06 -0.14264E-05 23774 0.135E-02 0.955E-05
RMM: 11 -0.295338447388E-01 -0.49321E-06 -0.15713E-05 23650 0.139E-02 0.709E-05
RMM: 12 -0.295350652494E-01 -0.12205E-05 -0.16230E-05 23703 0.134E-02 0.432E-05
force on displaced ion 1 direction 3 : 0.000 0.000 -2.022
Linear response finished
writing wavefunctions
Last edited by giacomo giorgi on Mon Dec 31, 2012 11:55 am, edited 1 time in total.
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alex
- Hero Member
- Posts: 586
- Joined: Tue Nov 16, 2004 2:21 pm
- License Nr.: 5-67
- Location: Germany
PHONON AND NSW
Check the number of modes (with _m_). You need to find 3N (N number of atoms) modes for this kind of calculation.
Maybe symmetry brings the calculation to a fast end?!
Cheers,
alex
Maybe symmetry brings the calculation to a fast end?!
Cheers,
alex
Last edited by alex on Wed Jan 02, 2013 3:49 pm, edited 1 time in total.