[CPMD-list] convergence problem on iron porphyrin
Yong Zhang
zhangymall11 at gmail.com
Fri Jul 28 22:12:56 CEST 2006
It is working now. Thanks a lot.
I tried both VDB pp and MT pp, both work. So I guess the "LOC=S" for Fe is
the point.
By the way, do you have any special reason for using VDB? What is the
difference between these PPs? Sorry if this is a naive question. I am a very
beginner of CMPD. :-p
Yong
On 7/28/06, Pradip Kumar Biswas <p.biswas at csuohio.edu> wrote:
>
> Hi,
>
> I had a similar problem with convergence; PCG minimize helped. However,
> this is to mention that I used VDB pp with a w.fn cutoff of 25 Ry, dual
> 5.0 and for iron I use LMAX=D LOCAL=S.
>
> pb.
>
> On Jul 28, 2006, at 2:05 PM, Yong Zhang wrote:
>
> > Hello CPMDers,
> >
> > I am trying to run some simulation on a Fe-porphyrin complex. The
> > wavefunction optimation did not tend to converge at all. I took an
> > optimized structure from MM calculation as the initial input. The
> > triplet was reported before as the stable state of this complex and
> > singlet and quintet are also possible. I tried all the three states
> > but the results are similar.
> >
> > The input file is like below.
> > =============
> > &INFO
> > isolated porphyrin
> > &END
> >
> > &CPMD
> > OPTIMIZE WAVEFUNCTION
> > CONVERGENCE
> > 1.0e-5 1.0e-4
> > LSD
> > &END
> >
> > &SYSTEM
> > ANGSTROM
> > MULTIPLICITY
> > 3
> > SYMMETRY
> > 0
> > CELL
> > 20.0 1.0 1.0 0 0 0
> > CUTOFF
> > 120.0
> > &END
> >
> > &DFT
> > NEWCODE
> > FUNCTIONAL BLYP
> > GC-CUTOFF
> > 5.0e-6
> > &END
> >
> > &ATOMS
> >
> > *H_MT_BLYP.psp KLEINMAN-BYLANDER
> > LMAX=S
> > 12
> > 3.31669 -2.94334 -.16809
> > 2.93762 3.31304 -.05977
> > -3.31384 2.94309 .22042
> > -2.92849 -3.31383 .22766
> > 4.90231 1.61056 .04513
> > 5.06326 -1.01897 -.00553
> > 1.02859 5.04983 .27002
> > -1.59946 4.89625 .38278
> > -5.03348 1.01638 .55312
> > -4.86935 -1.61344 .56109
> > -.99586 -5.05269 .33204
> > 1.62901 -4.89882 .16066
> >
> > *C_MT_BLYP.psp KLEINMAN-BYLANDER
> > LMAX=P
> > 20
> > 2.81762 -.90741 -.30078
> > 4.15831 -.42048 -.10975
> > 4.07679 .91069 -.08405
> > 2.68646 1.23777 -.26039
> > .89704 2.82649 -.15632
> > .42262 4.15497 .12858
> > -.90781 4.07726 .18562
> > -1.24684 2.70101 -.06341
> > -2.83315 .90877 .01509
> > -4.14547 .41936 .34573
> > -4.06234 -.91195 .34981
> > -2.69949 -1.23663 .02068
> > -.91015 -2.82534 -.08494
> > -.40832 -4.15621 .13424
> > .92048 -4.07836 .04743
> > 1.23122 -2.69964 -.22383
> > 2.50103 -2.22388 -.22696
> > 2.21409 2.50419 -.15282
> > -2.50975 2.22465 .06664
> > -2.21889 -2.50376 .06438
> >
> > *N_MT_BLYP.psp KLEINMAN-BYLANDER
> > LMAX=P
> > 4
> > 1.89556 .11563 -.42853
> > -.13402 1.91752 -.31014
> > -1.93090 -.11253 -.22157
> > .09862 -1.91442 -.34101
> >
> > *Fe_MT_BLYP_NLCC.psp KLEINMAN-BYLANDER
> > LMAX=d
> > 1
> > -.04966 .00435 -.91339
> >
> > &END
> > ===================
> >
> > Here is part of the output file, the full output file is in the
> > attachment.
> > ===================
> > DEGREES OF FREEDOM FOR SYSTEM: 108
> >
> > CPU TIME FOR WAVEFUNCTION INITIALIZATION: 691.99 SECONDS
> > *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 7276372 KBytes ***
> > EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
> >
> > TOTAL INTEGRATED ELECTRONIC DENSITY
> > IN G-SPACE = 120.000000
> > IN R-SPACE = 120.000000
> > TOTAL INTEGRATED ABSOLUTE VALUE OF SPIN DENSITY 2.000000
> >
> > (K+E1+L+N+X) TOTAL ENERGY = 106186.37660532 A.U.
> > (K) KINETIC ENERGY = 170.36965540 A.U.
> > (E1=A-S+R) ELECTROSTATIC ENERGY = 8.41306493 A.U.
> > (S) ESELF = 164.89614257 A.U.
> > (R) ESR = 7.57734610 A.U.
> > (L) LOCAL PSEUDOPOTENTIAL ENERGY = 106048.23117170 A.U.
> > (N) N-L PSEUDOPOTENTIAL ENERGY = 19.39264557 A.U.
> > (X) EXCHANGE-CORRELATION ENERGY = -60.02993229 A.U.
> > GRADIENT CORRECTION ENERGY = -3.00174758 A.U.
> >
> > NFI GEMAX CNORM ETOT DETOT TCPU
> > 1 5.789E+00 1.383E-01 106186.376605 0.000E+00 657.40
> > 2 8.686E+00 1.025E-01 97560.262676 -8.626E+03 625.52
> > 3 1.089E+01 1.626E-01 91872.833108 -5.687E+03 636.74
> > 4 9.992E+00 1.349E-01 92811.157892 9.383E+02 640.09
> > 5 1.136E+01 1.892E-01 89994.894507 -2.816E+03 663.40
> > 6 2.454E+01 4.955E-01 34606.221165 -5.539E+04 653.28
> > ==================
> >
> > A longer job (only difference is CUTOFF=70 in that case ) I got
> > something like this
> > ===================
> > NFI GEMAX CNORM ETOT DETOT TCPU
> > 1 2.235E+00 9.835E-02 63037.264963 0.000E+00 315.02
> > 2 1.926E+00 8.704E-02 60379.229533 -2.658E+03 297.00
> > 3 2.596E+00 9.187E-02 58256.338687 -2.123E+03 299.82
> > 4 5.105E+00 1.510E-01 56932.353502 -1.324E+03 302.61
> > 5 3.417E+00 1.753E-01 55242.431957 -1.690E+03 305.57
> > 6 3.382E+00 1.303E-01 57670.805897 2.428E+03 308.73
> > 7 3.528E+00 1.431E-01 59077.167956 1.406E+03 311.61
> > 8 5.990E+00 3.978E-01 41851.813249 -1.723E+04 314.97
> > 9 4.477E+00 2.404E-01 54006.746560 1.215E+04 317.90
> > 10 4.752E+00 2.791E-01 52890.347588 -1.116E+03 320.87
> > 11 5.294E+00 3.041E-01 52442.000290 -4.483E+02 321.11
> > ODIIS| Insufficient progress; reset!
> > 12 2.027E+00 1.090E-01 57184.733418 4.743E+03 294.10
> > 13 2.748E+00 1.956E-01 52859.710375 -4.325E+03 297.20
> > 14 2.175E+00 1.410E-01 54580.632911 1.721E+03 300.05
> > 15 2.765E+00 1.866E-01 53026.895313 -1.554E+03 303.01
> > 16 4.017E+00 2.979E-01 48451.018485 -4.576E+03 306.01
> > 17 3.689E+00 2.535E-01 49096.494350 6.455E+02 309.06
> > 18 5.621E+00 3.912E-01 39573.558492 -9.523E+03 312.16
> > 19 2.160E+00 1.421E-01 52656.205961 1.308E+04 314.94
> > 20 2.746E+00 1.980E-01 50471.977539 -2.184E+03 317.95
> > 21 2.622E+00 1.947E-01 53253.620361 2.782E+03 321.16
> > 22 2.326E+00 1.563E-01 52749.439027 -5.042E+02 321.01
> > 23 3.447E+00 1.939E-01 50260.058884 -2.489E+03 322.45
> > ODIIS| Insufficient progress; reset!
> > 24 3.125E+00 2.316E-01 52263.955271 2.004E+03 298.20
> > 25 9.174E+00 4.560E-01 28645.700828 -2.362E+04 298.98
> > 26 6.581E+00 3.604E-01 42865.428348 1.422E+04 302.57
> > 27 8.131E+00 4.077E-01 36804.591084 -6.061E+03 304.47
> > 28 8.490E+00 4.228E-01 35472.337851 -1.332E+03 307.96
> > 29 8.293E+00 4.199E-01 37035.599483 1.563E+03 312.21
> > 30 8.650E+00 4.403E-01 31113.206639 -5.922E+03 317.06
> > 31 8.708E+00 4.520E-01 29402.668042 -1.711E+03 335.69
> > 32 8.714E+00 4.610E-01 31226.023423 1.823E+03 334.76
> > 33 8.535E+00 4.664E-01 25902.520906 -5.324E+03 342.20
> > 34 8.569E+00 4.777E-01 24612.360450 -1.290E+03 331.09
> > ODIIS| Insufficient progress; reset!
> > 35 1.186E+01 3.187E-01 -1117.778641 -2.573E+04 300.17
> > 36 9.641E+00 3.311E-01 -5610.147138 -4.492E+03 303.71
> > 37 2.563E+00 1.361E-01 -12460.838007 -6.851E+03 306.61
> > ========================
> >
> > What is wrong in this calculation?
> > I appreciate your help.
> >
> > Yong
> >
> > <2.out>_______________________________________________
> > CPMD-list mailing list
> > CPMD-list at cpmd.org
> > http://cpmd.org/mailman/listinfo/cpmd-list
> >
> --
> Pradip K. Biswas, PhD.
> Research Associate, Department of Chemistry;
> Cleveland State University, Ohio-44115
> Phone: 1-216-875-9723
> http://comppsi.csuohio.edu/groups/people/biswas.html
>
>
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