[CPMD-list] convergence problem on iron porphyrin
Yong Zhang
zhangymall11 at gmail.com
Fri Jul 28 20:05:18 CEST 2006
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
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