[CPMD-list] Convergence Problem with USPP!
Ari.P.Seitsonen at iki.fi
Ari.P.Seitsonen at iki.fi
Wed Sep 10 22:41:20 CEST 2003
Dear Zhou,
Since you haven't specified the multiplicity of your system it will
use SINGLET (even number of electrons) or DOUBLET (odd number of
electrons). Is this the correct multiplicity?
Greetings from Schloss Ringberg/Bavaria,
apsi
> I downloaded the pseudopotential of Scandium from Vanderbilt page. I just performed a single atom or dimer calculation to check this USPP. I use PCG to optimize the wavefunction. But even for a single atom, the convergence is very slow. The total energy sometimes suddenly increase and sometimes decrease for both LSD and LDA calculation. I don't know why. It should not be the problem of a small ECUTOFF because I have also tried a larger one. The input file is as follows,
>
> &CPMD
> OPTIMIZE WAVEFUNCTION
> rESTART WAVEFUNCTION COORDINATES LATEST
> LSD
> PCG
> CONVERGENCE
> 1.D-5 1.D-4
> MAXSTEP
> 80
> &END
> &DFT
> NEWCODE
> FUNCTIONAL BP
> GC-CUTOFF
> 5.D-5
> &END
> &SYSTEM
> ANGSTROM
> SYMMETRY
> 8
> CELL
> 10.0 1.0 1.0 0 0 0
> CUTOFF
> 30.0
> &END
> &ATOMS
> *021-Sc-gpw-nsp-campos.uspp NEWF BINARY
> LMAX=D
> 1
> 0.000 0.000 0.0000
> &END
>
>
> The CPMD output is as follows,
>
> 4 3.403E-02 8.916E-03 -45.602951 -7.321E-01 7.30
> 5 2.888E-02 6.970E-03 -45.974281 -3.713E-01 5.85
> 6 2.762E-02 5.491E-03 -46.177619 -2.033E-01 6.92
> 7 2.367E-02 4.301E-03 -46.328164 -1.505E-01 7.35
> 8 2.352E-02 3.909E-03 -46.437055 -1.089E-01 8.48
> 9 2.763E-02 6.736E-03 -46.412699 2.436E-02 7.35
> 10 7.245E-02 1.144E-02 -46.202682 2.100E-01 6.79
> 11 9.437E-02 1.393E-02 -45.993694 2.090E-01 7.83
> 12 9.629E-02 1.406E-02 -45.910707 8.299E-02 6.77
> 13 8.807E-02 1.296E-02 -45.920446 -9.740E-03 6.67
> 14 9.071E-02 1.080E-02 -45.966492 -4.605E-02 6.83
> 15 9.638E-02 8.175E-03 -45.980198 -1.371E-02 6.31
> 16 9.359E-02 6.555E-03 -45.897131 8.307E-02 7.77
> 17 8.267E-02 6.863E-03 -45.745599 1.515E-01 6.88
> 18 6.752E-02 7.745E-03 -45.585839 1.598E-01 7.13
> 19 5.158E-02 8.487E-03 -45.457233 1.286E-01 7.51
> 20 3.854E-02 8.974E-03 -45.372361 8.487E-02 5.96
> 21 4.417E-02 9.255E-03 -45.326675 4.569E-02 6.59
> 22 4.827E-02 9.397E-03 -45.309583 1.709E-02 5.98
> 23 5.110E-02 9.451E-03 -45.310703 -1.120E-03 7.55
> 24 5.369E-02 9.454E-03 -45.325597 -1.489E-02 5.47
>
>
> Could anyone tell me what's wrong with it? Many thanks!
>
> Regards,
> Zhou
>
>
>
>
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> <DIV>Dear all,</DIV>
> <DIV> </DIV>
> <DIV>I downloaded the pseudopotential of Scandium from Vanderbilt page. I just performed a single atom or dimer calculation to check this USPP. I use PCG to optimize the wavefunction. But even for a single atom, the convergence is very slow. The total energy sometimes suddenly increase and sometimes decrease for both LSD and LDA calculation. I don't know why. It should not be the problem of a small ECUTOFF because I have also tried a larger one. The input file is as follows,</DIV>
> <DIV> </DIV>
> <DIV>&CPMD<BR> OPTIMIZE WAVEFUNCTION<BR> rESTART WAVEFUNCTION COORDINATES LATEST<BR> LSD<BR> PCG<BR> CONVERGENCE<BR> 1.D-5 1.D-4<BR> MAXSTEP<BR> 80<BR>&END</DIV>
> <DIV>&DFT<BR> NEWCODE<BR> FUNCTIONAL BP<BR> GC-CUTOFF<BR> 5.D-5<BR>&END</DIV>
> <DIV>&SYSTEM<BR> ANGSTROM<BR> SYMMETRY<BR> 8<BR> CELL<BR> 10.0 1.0 1.0 0 0 0<BR> CUTOFF<BR> 30.0<BR>&END</DIV>
> <DIV>&ATOMS<BR>*021-Sc-gpw-nsp-campos.uspp NEWF BINARY<BR> LMAX=D<BR> 1<BR> 0.000 0.000 0.0000<BR>&END<BR></DIV>
> <DIV> </DIV>
> <DIV>The CPMD output is as follows,</DIV>
> <DIV> </DIV>
> <DIV> 4 3.403E-02 8.916E-03 -45.602951 -7.321E-01 7.30<BR> 5 2.888E-02 6.970E-03 -45.974281 -3.713E-01 5.85<BR> 6 2.762E-02 5.491E-03 -46.177619 -2.033E-01 6.92<BR> 7 2.367E-02 4.301E-03 -46.328164 -1.505E-01 7.35<BR> 8 2.352E-02 3.909E-03 -46.437055 -1.089E-01 8.48<BR> 9 2.763E-02 6.736E-03 -46.412699 2.436E-02 7.35<BR> 10 7.245E-02 1.144E-02 -46.202682 &!
nb!
> sp;
> 2.100E-01 6.79<BR> 11 9.437E-02 1.393E-02 -45.993694 2.090E-01 7.83<BR> 12 9.629E-02 1.406E-02 -45.910707 8.299E-02 6.77<BR> 13 8.807E-02 1.296E-02 -45.920446 -9.740E-03 6.67<BR> 14 9.071E-02 1.080E-02 -45.966492 -4.605E-02 6.83<BR> 15 9.638E-02 8.175E-03 -45.980198 -1.371E-02 6.31<BR> 16 9.359E-02 6.555E-03 -45.897131 8.307E-02 7.77<BR> 17 8.267E-02
> 6.863E-03 -45.745599 1.515E-01 6.88<BR> 18 6.752E-02 7.745E-03 -45.585839 1.598E-01 7.13<BR> 19 5.158E-02 8.487E-03 -45.457233 1.286E-01 7.51<BR> 20 3.854E-02 8.974E-03 -45.372361 8.487E-02 5.96<BR> 21 4.417E-02 9.255E-03 -45.326675 4.569E-02 6.59<BR> 22 4.827E-02 9.397E-03 -45.309583 1.709E-02 5.98<BR> 23 5.110E-02 9.451E-03 -45.310703 -1.120E-03 &!
nb!
> sp;
> 7.55<BR> 24 5.369E-02 9.454E-03 -45.325597 -1.489E-02 5.47<BR></DIV>
> <DIV> </DIV>
> <DIV>
> <DIV>Could anyone tell me what's wrong with it? Many thanks!</DIV>
> <DIV> </DIV>
> <DIV>Regards,</DIV>
> <DIV>Zhou</DIV></DIV><p><br><hr size=1><b>Do You Yahoo!?</b><br>
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