[CPMD-list] TDDFT Forces Calculation
Matteo Guglielmi
matteo.guglielmi at epfl.ch
Tue May 1 20:10:18 CEST 2007
Yes sure... here come my input file:
### CPMD INPUT FILE ###
&CPMD
MOLECULAR DYNAMICS BO
RESTART WAVEFUNCTION COORDINATES VELOCITIES ACCUMULATORS LINRES LATEST
TDDFT
TIMESTEP
4
MAXSTEP
65
CONVERGENCE ORBITAL
1.D-6
SUBTRACT COMVEL
5
SUBTRACT ROTVEL
5
LANCZOS PARAMETER
3000 8 -1 1.D-8
MIRROR
&END
&TDDFT
TAMM-DANCOFF
LZ-SHTDDFT
STATES SINGLET
6
FORCE STATE
1
DAVIDSON PARAMETER
500 1.D-8 50
DAVIDSON RDIIS
20 3 1.D-9
&END
&DFT
NEWCODE
FUNCTIONAL PBE
&END
&LINRES
CONVERGENCE
1.D-5
MAXSTEP
1000
HTHRS
0.5
OPTIMIZER PCG
&END
&SYSTEM
POISSON SOLVER TUCKERMAN
ANGSTROM
CHARGE
1.0
SYMMETRY
0
CELL ABSOLUTE
23.0 23.0 23.0 0.0 0.0 0.0
CUTOFF
90.0
&END
&ATOMS
*H_MT_PBE KLEINMAN-BYLANDER
LMAX=S
13
7.730 12.096 11.316
9.462 13.921 11.253
9.111 7.294 10.855
12.609 9.800 10.521
11.568 7.565 10.519
7.636 9.249 11.153
12.091 14.082 11.128
12.686 12.985 9.893
15.167 15.084 12.221
13.312 11.454 13.749
11.804 11.485 12.898
12.347 12.858 13.711
13.716 11.487 11.433
*N_MT_PBE KLEINMAN-BYLANDER
LMAX=P
2
8.735 11.906 11.208
12.655 12.032 13.159
*C_MT_PBE KLEINMAN-BYLANDER
LMAX=P
11
9.703 12.876 11.170
10.945 12.281 10.983
10.712 10.855 10.908
9.302 10.659 11.062
11.529 9.722 10.705
10.940 8.455 10.687
9.553 8.298 10.868
8.713 9.387 11.044
12.241 13.026 10.905
13.312 12.437 11.838
14.533 13.294 12.190
*O_MT_PBE KLEINMAN-BYLANDER
LMAX=P
2
14.343 14.611 11.961
15.542 12.801 12.662
&END
#######
The system quickly undergoes dissociation (within the very
first ~60 steps)... that's exactly when the forces calculation
convergence gets "unstable".
With "unstable" I mean it always converges (so far) but it
takes much more time (i.e. the number of steps is almost 4
times bigger) than a "normal" forces calculation.
This is also when the "oscillating" convergence behavior
comes out.
Ari P Seitsonen wrote:
>
> Ciao Matteo-Dude,
>
> Did you get any answer to your query? I guess that more or less the
> only possible person to answer would be Jürg-sensei, he might have
> been busy... But what is your system like, which functional, which
> cut-off? I guess that it's some huge biomolecule, with a large
> HOMO-LUMO gap, no symmetries what so ever, ...
>
> Quasi-Paris-always-sunny-leaving-for-a-bi-cycle-tour,
>
> apsi
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>
> Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
> IMPMC, CNRS & Université Pierre et Marie Curie
> Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820
>
> On Mon, 30 Apr 2007, Matteo Guglielmi wrote:
>
>> Hello World,
>> Is there any keyword to play with in order to have a better
>> convergence of the forces calculation from the excited state
>> dynamics?
>>
>> Thanks,
>> MG.
>>
>> ##### OUTPUT FILE ####
>>
>> CALCULATION OF TDDFT FORCES
>>
>> CPU TIME FOR INITIALIZATION OF LINEAR RESPONSE: .01 SECONDS
>> NFI GEMAX CNORM ETOT(2) DETOT TCPU
>> 1 .004355 .000100 -.18123358 .0000E+00 5.204
>> 2 .001658 .000056 -.24605370 -.6482E-01 5.202
>> 3 .001384 .000051 -.26147100 -.1542E-01 5.203
>> 4 .001229 .000056 -.27143725 -.9966E-02 5.201
>> 5 .001356 .000080 -.28057485 -.9138E-02 5.201
>> 6 .001229 .000056 161.96293805 162.2 8.649
>> 7 .000976 .000030 -.27801627 -162.2 5.203
>> 8 .001825 .000076 -.28073816 -.2722E-02 5.201
>> 9 .001645 .000065 -.27063144 .1011E-01 5.201
>> 10 .001825 .000076 -61.26101933 -60.99 8.651
>> 11 .001278 .000036 -.29556406 60.97 5.201
>> 12 .000784 .000030 -.30045453 -.4890E-02 5.202
>> 13 .000994 .000044 -.30416917 -.3715E-02 5.202
>> 14 .000994 .000044 -8.26612609 -7.962 8.652
>> 15 .000819 .000024 -.30947952 7.957 5.203
>> 16 .000919 .000028 -.31216353 -.2684E-02 5.201
>> 17 .003243 .000121 -.27781729 .3435E-01 5.203
>> 18 .000919 .000028 33.55626466 33.83 8.649
>> 19 .000647 .000019 -.31469832 -33.87 5.202
>> 20 .000935 .000036 -.31638621 -.1688E-02 5.204
>> 21 .001730 .000066 -.28531446 .3107E-01 5.200
>> 22 .000935 .000036 -42.63214755 -42.35 8.649
>> 23 .000609 .000020 -.32001373 42.31 5.203
>> 24 .000647 .000021 -.32173429 -.1721E-02 5.201
>> 25 .002774 .000115 -.29408352 .2765E-01 5.201
>> 26 .000647 .000021 30.72424320 31.02 8.651
>> 27 .000525 .000016 -.32325831 -31.05 5.202
>> 28 .000884 .000029 -.32433396 -.1076E-02 5.201
>> 29 .001227 .000040 -.31171156 .1262E-01 5.200
>> 30 .000884 .000029 -58.89241894 -58.58 8.650
>> 31 .000461 .000017 -.32686139 58.57 5.201
>> 32 .000532 .000016 -.32799657 -.1135E-02 5.201
>> 33 .001666 .000081 -.31711572 .1088E-01 5.204
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