[CPMD-list] Problem in dimer optimization
R Jkhurdakar
dft_cpmd at yahoo.com
Tue Sep 17 16:24:46 CEST 2002
Hello Everybody!
I'm a novice user of CPMD interested in using it
for studying finite
size molecules or clusters. I ran into some problems
while testing
the ultrasoft pseudopotentials (uspp) for Ti and Au. I
obtained these potentials
from Prof. Vanderbilt's home page. I understand that
these potentials
are intended for bulk. Before generating any new uspp
, I
wanted to test the applicability of these exisiting
uspp for finite size systems.
For this purpose I performed geometry optimization for
a dimer of these elements
where I always ran into a problem irrespective of the
choice for geometry optimization.
I'm including an output of one of my runs at the end
of this mail. I would appreciate
any help on this problem. I also want to note that
with the choice of preconditioned
conjuagte gradient the total energy started going down
very slowly but did not converge
until 1300 steps/intration in the first step of
geometry optimization.
Thanks,
Jkhurdkar
----------------------------------------------------------------------------------
Sample input file for RUNS:
&CPMD
OPTIMIZE GEOMETRY
&END
&SYSTEM
SYMMETRY
0
CELL
22.000 1.0 1.0 0 0 0
CUTOFF
30.0
&END
&ATOMS
*ti_ps.uspp BINARY NEWF
xSKIP
2
0.0 0.0 0.0
0.0 0.0 5.5
&END
&DFT
NEWCODE
FUNCTIONAL LDA
&ENDOutputs:/
OPTIMIZATION OF IONIC POSITIONS
PATH TO THE RESTART FILES:
./
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS:
10000 STEPS
PRINT INTERMEDIATE RESULTS EVERY
10001 STEPS
STORE INTERMEDIATE RESULTS EVERY
10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 10001
SELF-CONSISTENT STEPS
NUMBER OF DISTINCT RESTART FILES:
1
TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK
BEHAVIOR
FICTITIOUS ELECTRON MASS:
400.0000
TIME STEP:
5.0000
CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION:
1.0000E-05
WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
THRESHOLD FOR THE WF-HESSIAN IS
0.5000
MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS:
10
FULL ELECTRONIC GRADIENT IS USED
CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION:
5.000000E-04
GEOMETRY OPTIMIZATION BY GDIIS/BFGS
SIZE OF GDIIS MATRIX:
5
EMPIRICAL INITIAL HESSIAN (DISCO PARAMETRISATION)
SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL
FUNCTIONS
NUMBER OF SPLINE POINTS:
501
EXCHANGE CORRELATION FUNCTIONALS
LDA EXCHANGE:
NONE
LDA XC THROUGH PADE APPROXIMATION
S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996)
*** DETSP| THE NEW SIZE OF THE PROGRAM IS 1156
kBYTES ***
>>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF
BOX <<<<<<<<
***************************** ATOMS
****************************
NR TYPE X(bohr) Y(bohr)
Z(bohr) MBL
1 Ti 11.000000 11.000000
8.250000 3
2 Ti 11.000000 11.000000
13.750000 3
****************************************************************
NUMBER OF STATES:
12
NUMBER OF ELECTRONS:
24.00000
CHARGE:
0.00000
ELECTRON TEMPERATURE(KELVIN):
0.00000
OCCUPATION
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0
============================================================
| pseudopotential report: version 7.3.4 date 13-
9- 2 |
------------------------------------------------------------
| titanium ceperley-alder
exchange-corr |
| z = 22.00 zv = 12.00 exfact = 0.00000
|
| etot =-115.30032
|
| index orbital occupation energy
|
| 1 300 2.00 -5.53
|
| 2 310 6.00 -3.79
|
| 3 400 2.00 -0.89
|
| 4 320 1.00 -1.19
|
| keyps = 3 ifpcor = 0
|
| rinner = 1.00 for L= 1
|
| rinner = 1.00 for L= 2
|
| rinner = 1.00 for L= 3
|
| rinner = 1.00 for L= 4
|
| rinner = 1.00 for L= 5
|
| new generation scheme:
|
| nbeta = 6 kkbeta = 585 rcloc =
1.8000 |
| ibeta l epsilon rcut iptype
|
| 1 0 -5.53 1.80 2
|
| 2 0 -0.89 1.80 2
|
| 3 1 -3.79 1.80 2
|
| 4 1 1.00 1.80 2
|
| 5 2 -1.19 1.80 2
|
| 6 2 0.30 1.80 2
|
| npf = 5 ptryc = 10.000
|
| lloc = 3 eloc = 0.000
|
| ifqopt = 2 nqf = 5 qtryc = 10.000
|
| all electron calculation used koelling-harmon
equation |
| ************logarithmic mesh************
|
============================================================
****************************************************************
* ATOM MASS RAGGIO NLCC
PSEUDOPOTENTIAL *
* Ti 47.9000 1.2000 NO
VANDERBILT *
****************************************************************
*** RGGEN| THE NEW SIZE OF THE PROGRAM IS 9840
kBYTES ***
************************** SUPERCELL
***************************
THIS IS AN ISOLATED SYSTEM CALCULATION
POISSON EQUATION SOLVER :
HOCKNEY
COULOMB SMOOTHING RADIUS :
1.571
SYMMETRY:
SIMPLE CUBIC
LATTICE CONSTANT(a.u.):
22.00000
CELL DIMENSION: 22.0000 1.0000 1.0000 0.0000
0.0000 0.0000
VOLUME(OMEGA IN BOHR^3):
10648.00000
LATTICE VECTOR A1(BOHR): 22.0000 0.0000
0.0000
LATTICE VECTOR A2(BOHR): 0.0000 22.0000
0.0000
LATTICE VECTOR A3(BOHR): 0.0000 0.0000
22.0000
RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0455 0.0000
0.0000
RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0455
0.0000
RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000
0.0455
REAL SPACE MESH: 80 80
80
WAVEFUNCTION CUTOFF(RYDBERG):
30.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00)
120.00000
NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF:
14712
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF:
118301
****************************************************************
*** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 39096
kBYTES ***
*** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 54024
kBYTES ***
*** CLUSTER| THE NEW SIZE OF THE PROGRAM IS 59180
kBYTES ***
GENERATE ATOMIC BASIS SET
Ti SLATER ORBITALS
3S ALPHA= 3.5833 OCCUPATION=
2.00
3P ALPHA= 3.5833 OCCUPATION=
6.00
3D ALPHA= 3.8833 OCCUPATION=
2.00
4S ALPHA= 0.8514 OCCUPATION=
2.00
INITIALIZATION TIME:
23.90 SECONDS
*** GMOPTS| THE NEW SIZE OF THE PROGRAM IS 59412
kBYTES ***
*** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 59588
kBYTES ***
*** PHFAC| THE NEW SIZE OF THE PROGRAM IS 59612
kBYTES ***
ATRHO| CHARGE(R-SPACE): 24.000000 (G-SPACE):
24.000000
****************************************************************
****************************************************************
* ATOMIC COORDINATES
*
****************************************************************
1 Ti 11.000000 11.000000
8.250000
2 Ti 11.000000 11.000000
13.750000
****************************************************************
DEGREES OF FREEDOM FOR SYSTEM:
3
INITIALIZE EMPIRICAL HESSIAN
<<<<< ASSUMED BONDS >>>>>
2 <--> 1
TOTAL NUMBER OF MOLECULAR STRUCTURES: 1
****************************************************************
* ATOMIC COORDINATES
*
****************************************************************
1 Ti 11.000000 11.000000
8.250000
2 Ti 11.000000 11.000000
13.750000
****************************************************************
CPU TIME FOR INITIALIZATION
40.04 SECONDS
================================================================
= GEOMETRY OPTIMIZATION
=
================================================================
NFI GEMAX CNORM ETOT
DETOT TCPU
EWALD SUM IN REAL SPACE OVER 1* 1* 1 CELLS
1 1.383E-01 3.871E-02 -102.649800
-1.026E+02 57.85
2 4.319E-01 5.649E-02 -101.431469
1.218E+00 56.98
3 2.545E-01 3.123E-02 -110.980031
-9.549E+00 57.62
4 1.262E-01 1.016E-02 -115.283772
-4.304E+00 57.72
5 9.540E-02 1.387E-02 -115.475092
-1.913E-01 57.85
6 6.693E-02 9.970E-03 -115.729152
-2.541E-01 58.04
7 7.031E-02 5.987E-03 -115.884149
-1.550E-01 58.26
8 3.390E-02 4.790E-03 -115.903652
-1.950E-02 58.47
9 8.401E-01 2.766E-02 -83.899840
3.200E+01 57.57
10 7.394E-01 4.069E-02 -74.838023
9.062E+00 57.75
11 6.328E-01 3.718E-02 -76.922449
-2.084E+00 57.89
12 5.898E-01 3.209E-02 ODIIS| Insufficient
progress; reset!
13 7.014E-01 3.132E-02 -77.582411
1.584E+01 56.86
14 1.062E+00 2.310E-02 -94.920054
-1.734E+01 56.98
15 3.744E-01 2.253E-02 -102.742401
-7.822E+00 57.81
16 3.876E-01 1.614E-02 -108.050155
-5.308E+00 57.91
17 3.909E-01 1.117E-02 -110.946571
-2.896E+00 58.17
18 7.449E-02 1.045E-02 -113.130150
-2.184E+00 58.39
19 8.380E-02 6.735E-03 -114.467696
-1.338E+00 58.61
20 6.672E-02 5.500E-03 -115.316048
-8.484E-01 58.69
21 8.476E-02 4.607E-03 -115.657620
-3.416E-01 58.79
22 3.413E-02 2.599E-03 -115.814860
-1.572E-01 58.93
23 2.287E-02 1.842E-03 -115.864258
-4.940E-02 58.94
24 2.831E-02 1.471E-03 -115.897318
-3.306E-02 58.92
25 1.187E-02 8.199E-04 -115.923817
-2.650E-02 58.91
26 1.064E-02 7.063E-04 -115.947009
-2.319E-02 58.87
27 1.196E-02 7.409E-04 -115.969203
-2.219E-02 58.86
28 9.580E-03 8.091E-04 -115.982930
-1.373E-02 58.85
29 1.199E-02 4.196E-04 -115.991820
-8.890E-03 58.84
30 1.027E-02 4.728E-04 -115.997720
-5.900E-03 58.87
31 6.081E-03 2.612E-04 -116.001983
-4.264E-03 58.89
32 4.791E-03 3.857E-04 -116.004741
-2.757E-03 58.88
33 5.708E-03 3.446E-04 -116.006003
-1.262E-03 58.89
34 2.842E-03 2.021E-04 -116.007685
-1.682E-03 58.90
35 2.807E-03 2.190E-04 -116.008958
-1.273E-03 58.91
36 2.252E-03 1.856E-04 -116.009775
-8.172E-04 58.91
37 1.414E-03 1.254E-04 -116.010585
-8.101E-04 58.90
38 1.372E-03 1.371E-04 -116.011344
-7.589E-04 58.91
39 1.180E-03 1.222E-04 -116.012041
-6.963E-04 58.93
40 1.370E-03 1.033E-04 -116.012597
-5.561E-04 58.92
41 1.093E-03 1.014E-04 -116.013089
-4.918E-04 58.92
42 1.733E-03 8.998E-05 -116.013365
-2.770E-04 58.93
43 1.103E-03 9.103E-05 -116.013860
-4.948E-04 58.90
44 1.304E-03 7.759E-05 -116.014127
-2.671E-04 58.93
45 8.793E-04 6.359E-05 -116.014328
-2.008E-04 58.95
46 1.056E-03 6.582E-05 -116.014674
-3.459E-04 58.93
47 6.942E-04 6.570E-05 -116.014944
-2.697E-04 58.92
48 7.266E-04 5.574E-05 -116.015167
-2.229E-04 58.95
49 6.572E-04 5.893E-05 -116.015442
-2.752E-04 58.95
50 4.630E-04 5.536E-05 -116.015659
-2.168E-04 58.95
51 3.863E-04 5.448E-05 -116.015883
-2.247E-04 58.92
52 3.652E-04 5.008E-05 -116.016093
-2.092E-04 58.95
53 3.634E-04 5.152E-05 -116.016212
-1.198E-04 58.96
54 3.612E-04 5.004E-05 -116.016412
-1.993E-04 58.96
55 3.591E-04 4.804E-05 -116.016602
-1.903E-04 58.94
56 3.588E-04 4.663E-05 -116.016648
-4.556E-05 58.96
57 3.594E-04 4.636E-05 -116.016772
-1.242E-04 58.97
58 3.601E-04 4.614E-05 -116.016879
-1.070E-04 58.96
59 3.608E-04 4.574E-05 -116.016940
-6.124E-05 58.96
60 3.602E-04 4.569E-05 -116.017036
-9.644E-05 58.94
61 3.597E-04 4.574E-05 -116.017083
-4.640E-05 58.96
62 3.610E-04 4.553E-05 -116.017128
-4.561E-05 58.96
63 3.618E-04 4.542E-05 -116.017166
-3.739E-05 58.96
ODIIS| Insufficient progress; reset!
and this repeats .....
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