[CPMD-list] problem with geometry optimisation

Fri May 11 09:48:36 CEST 2007

Hello Axel

I have done the geometry optimisation and obtained the following final results

**************************************************************
 *                                                              *
 *                        FINAL RESULTS                         *
 *                                                              *
 ****************************************************************

   ATOM          COORDINATES            GRADIENTS (-FORCES)
   1  H 18.8879 12.6066 14.8312  -4.786E-05 -2.229E-05  2.609E-05
   2  H 17.4666  9.8067 14.5485  -2.468E-06 -2.928E-05 -3.569E-06
   3  H 17.6034 11.2216 17.3547  -5.036E-05  3.560E-05  4.115E-06
   4  H 11.2896  9.6265 14.9325   4.172E-05 -1.669E-05 -1.885E-05
   5  H  9.7498 12.3354 15.4114   3.589E-05 -5.686E-05  3.314E-06
   6  H 11.4223 11.0315 17.7436   3.946E-05  4.702E-06 -1.954E-05
   7 Cl 10.8589 16.2907 13.3979  -1.660E-05 -1.119E-05  2.582E-05
   8 Cl 17.3053 16.4735 12.9767   3.754E-05 -2.063E-05 -3.876E-05
   9  N 17.3982 11.5140 15.4542  -2.132E-05  5.240E-05  2.917E-05
  10  N 11.3688 11.3352 15.8346   2.275E-06  4.079E-05  1.455E-05
  11 Pt 14.2411 13.7600 14.4860  -4.926E-05 -4.932E-05 -7.458E-06

 ****************************************************************

 ELECTRONIC GRADIENT:
    MAX. COMPONENT =    6.23254E-07         NORM =    1.04314E-08
 NUCLEAR GRADIENT:
    MAX. COMPONENT =    5.68639E-05         NORM =    3.12780E-05

 TOTAL INTEGRATED ELECTRONIC DENSITY
    IN G-SPACE =                                        48.000000
    IN R-SPACE =                                        48.000000

 (K+E1+L+N+X)           TOTAL ENERGY =         -173.15051858 A.U.
 (K)                  KINETIC ENERGY =           67.14626581 A.U.
 (E1=A-S+R)     ELECTROSTATIC ENERGY =         -154.98121365 A.U.
 (S)                           ESELF =          158.91200836 A.U.
 (R)                             ESR =            1.71522917 A.U.
 (L)    LOCAL PSEUDOPOTENTIAL ENERGY =          -73.56272067 A.U.
 (N)      N-L PSEUDOPOTENTIAL ENERGY =           12.69999593 A.U.
 (X)     EXCHANGE-CORRELATION ENERGY =          -24.45284601 A.U.
         GRADIENT CORRECTION ENERGY =            -1.17235731 A.U.

However when I do a vibrational analysis, I get the following results

DIPOLE MOMENT
           X           Y           Z       TOTAL
     0.22384    -3.56534     1.78097     3.99169   atomic units
     0.56894    -9.06226     4.52681    10.14594  Debye

 ITER=    78         ENERGY=                      -173.0822653701
 TCPU=  3650.55      GRADIENT=                          2.722E-04

 ****************************************************************
 HARMONIC FREQUENCIES [cm**-1]:

        -18.4797         -3.8125         12.2989         16.5519
         22.5492         42.5310        115.3402        139.6681
        143.0802        148.5352        160.3053        220.6020
        227.1521        321.1464        331.3103        422.4017
        435.7398        689.6132        704.9076        721.3247
        748.1369       1198.9400       1205.0419       1575.1879
       1581.4662       1602.2348       1608.2954       3221.7180
       3222.3889       3354.3419       3354.6391       3400.8717
       3401.1036

 PURIFICATION OF DYNAMICAL MATRIX

 ****************************************************************
 HARMONIC FREQUENCIES [cm**-1]:

          0.0000          0.0000          0.0000          0.0000
          0.0000          0.0000        114.2788        141.0731
        145.4241        149.2187        158.8996        221.1149
        225.7833        321.1145        331.2798        420.0770
        431.6535        690.1473        705.3065        722.1001
        748.5471       1201.5384       1206.6488       1575.4008
       1581.9629       1602.4525       1608.6474       3221.9549
       3222.3908       3354.4590       3355.0557       3400.9534
       3401.5015

which is not very consistent with previous calculations particularly
around 500cm-1. Any ideas?

my input file is
&INFO
Cisplatin: Vibrational Spectra with finite differences
&END

&CPMD
  VIBRATIONAL ANALYSIS FD GAUSS SAMPLE
  2
  RESTART WAVEFUNCTION COORDINATES LATEST
  CONVERGENCE ORBITALS
  1.0D-7
  MAXSTEP
  30000
  STRUCTURE BONDS ANGLES DIHEDRALS
  RESTFILE
  3
  STORE
  1000
&END

&SYSTEM
  POISSON SOLVER TUCKERMAN
  ANGSTROM
  SYMMETRY
  0
  CELL
  15. 1. 1. 0. 0. 0.
  CUTOFF
  70.0
&END

&PROP
  DIPOLE MOMENT
&END

&ATOMS

*H_MT_BLYP
   LMAX=S
   6
   2.354418516159      0.019093690440     -0.064243108034
   1.411824822426     -1.303389430046     -0.234962448478
   1.443768382072     -0.502316892147      1.187707781792
  -1.643410801888     -1.234962463379     -0.349684238434
  -2.232093095779     -0.069135926664      0.630641579628
  -0.998527586460     -1.013527393341      1.133388400078

*Cl_MT_BLYP.psp KLEINMAN-BYLANDER
   LMAX=D
   2
  -1.733747005463      2.059042453766     -1.119829893112
   1.383087396622      2.222492933273     -1.282287359238

*N_MT_BLYP KLEINMAN-BYLANDER
   LMAX=P
   2
   1.485479116440     -0.403016984463      0.193374127150
  -1.406602025032     -0.555594444275      0.344115614891

*PT_MT_GIA_BLYP KLEINMAN-BYLANDER
   LMAX=D LOC=S
   1
   -0.064197830856      0.781314134598     -0.438224017620
&END

&DFT
 NEWCODE
 FUNCTIONAL BLYP
 GC-CUTOFF
 0.1E-05
&END

 Thanks

Emmanuel