[CPMD-list] Error on wavefunction optimization
Ari P Seitsonen
Ari.P.Seitsonen at iki.fi
Sun May 9 10:32:35 CEST 2004
Dear Dai Ling,
There are a couple of suspicious options in your input:
- Usually one doesn't need to specify the number of spline points
explicitly (since a couple of versions); this is not a problem, just a
note
- The options 'TEMPERATURE' and 'TEMPCONTROL IONS' are degenerate, the
latter already defines the starting temperature; again, just a note
(Well, in a job for optimising the wave functions the temperature is
not yet even used anyway)
- Usually it's a good idea to try switching to 'PCG MINIMISE' if the
calculation doesn't seem to converge in a reasonable time (~ 100
iterations of DIIS should lead to rather a good convergence already)
- Now to the more serious issues: You seem to have an odd number of
electrons, however you use restricted scheme; since the multiplicity
of the copper is most likely a singlet, the option 'LSD' in section
'&CPMD' might help
- The most dangerous aspect in your input: You have (implicitly, since
not specified) the local component of the copper pseudo potential set
to 'd' (= LMAX), however usually it is 's' (or 'p'?). This most likely
gives a wrong electronic configuration around the copper atom, and
leads to unphysical results
Hopefully this helps something.
Greetings,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35
Anschrift: Physikalisch Chemisches Institut (PCI), Universität Zürich (UniZh)
Indirizzo: Winterthurerstraße 190, CH-8057 Zürich
Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland
On Sun, 9 May 2004, Dai Ling wrote:
> Hi:
>
> I am running a program with a copper atom diffusing in some simple polymers. The pseudopotential of copper was generated by fpi98PP. First I need to run a wavefuntion optimization. However, it fails with error information in the output file as shown here. Who can help me to point out what is going wrong?
>
> Thanks in advance!!
>
> Scott
>
> Output file:
>
> NFI GEMAX CNORM ETOT DETOT TCPU
> 1 2.614E-01 5.330E-03 -386.960991 0.000E+00 22.34
> 2 9.517E-01 5.516E-03 -416.181864 -2.922E+01 21.97
> 3 1.906E+00 5.704E-03 -426.937920 -1.076E+01 22.34
> 4 7.482E-01 5.069E-03 -435.833637 -8.896E+00 22.53
> 5 3.582E-01 4.754E-03 -442.250384 -6.417E+00 22.82
> 6 3.578E-01 4.217E-03 -447.127227 -4.877E+00 22.65
> 7 3.283E-01 3.915E-03 -449.857504 -2.730E+00 23.01
> .....
> ......
> 242 5.727E-03 2.154E-05 -462.624369 -1.003E-04 39.88
> ODIIS| Insufficient progress; reset!
> 243 1.227E-03 1.999E-05 -462.624440 -7.136E-05 35.91
> 244 9.953E-03 2.916E-05 -462.624736 -2.957E-04 35.12
> 245 1.693E-03 2.044E-05 -462.624993 -2.569E-04 35.18
> 246 1.211E-03 2.004E-05 -462.625091 -9.767E-05 36.11
> 247 1.217E-03 1.984E-05 -462.625225 -1.344E-04 35.78
> 248 1.217E-03 1.978E-05 -462.625448 -2.232E-04 35.46
> 249 1.212E-03 1.977E-05 -462.625651 -2.031E-04 38.33
> 250 1.459E-03 2.084E-05 -462.626857 -1.205E-03 38.55
> 251 1.932E-03 2.313E-05 -462.621708 5.148E-03 39.90
> 252 1.239E-03 2.059E-05 -462.623149 -1.441E-03 40.31
> 253 1.236E-03 2.039E-05 -462.623131 1.805E-05 37.82
> 254 1.797E-03 3.309E-05 -462.615449 7.682E-03 42.32
> ODIIS| Insufficient progress; reset!
> 255 1.255E-03 2.028E-05 -462.624624 -9.175E-03 40.69
> 256 9.597E-03 3.014E-05 -462.624892 -2.679E-04 39.07
> 257 1.733E-03 2.006E-05 -462.625188 -2.961E-04 39.48
> 258 1.229E-03 1.985E-05 -462.625303 -1.148E-04 43.62
> SOLVE! INFO= 5
>
>
> PROGRAM STOPS IN SUBROUTINE SOLVE| DO NO SUCCEEDED IN SOLVING [PROC= 0]
> SOLVE! INFO= 5
>
>
> PROGRAM STOPS IN SUBROUTINE SOLVE| DO NO SUCCEEDED IN SOLVING [PROC= 1]
>
> **********************************************************************************************
> My input file is shown here:
> &CPMD
> OPTIMIZE WAVEFUNCTION
> SPLINE POINTS
> 3000
> TEMPERATURE
> 300
> TEMPCONTROL IONS
> 300 20
> TIMESTEP
> 4
> MAXSTEP
> 200
> &END
>
> &SYSTEM
> ANGSTROM
> CELL ABSOLUTE DEGREE
> 10.3651 10.3651 10.3651 90.0000 90.0000 90.0000
> SYMMETRY
> 1
> CUTOFF
> 80
> &END
>
> &DFT
> FUNCTIONAL BLYP
> &END
>
> &ATOMS
> *C_SG_BLYP
> LMAX=P
> 64
> -7.327815203 -0.400015608 19.38079706
> .............
> ............
>
> *H_SG_BLYP
> LMAX=S
> 36
> -8.180763092 -0.941090708 19.70085133
> ...............
> ..............
> *Cu_MT_GIA_BLYP
> LMAX=D
> 1
> 5.00000 5.00000 5.00000
>
> &END
>
>
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