[CPMD-list] Full response version of TDDFT
Emiliano Ippoliti
ippoliti at sissa.it
Wed Jan 16 02:17:20 CET 2008
Dear CPMD users,
I'm using the TDDFT routines implemented in the last version of CPMD to
calculate electronic excitation energies in QM/MM simulations. Recently I
have tried to use the keyword LR-TDDFT to perform the "exact" calculation
without the Tamm-Dancoff approximation.
What I don't understand is the fact that in the output file I cannot find
the oscillator strength (the "f") together with the value of the excitation
energies. What is the reason? How can I have a measure of the intensity of
excitation transitions? How is calculate the oscillator strength in the
default setup with the Tamm-Dancoff approximation?
Below, I report an example of output file.
Best regards,
Emiliano
...
****************************************************************************
**
** INPUT FILE
**
****************************************************************************
**
** &QMMM
**
** TOPOLOGY
**
** gromos.top
**
** COORDINATES
**
** gromos.g96
**
** INPUT
**
** gromos.inp
**
** ELECTROSTATIC COUPLING LONG RANGE
**
** RCUT_NN
**
** 10
**
** RCUT_MIX
**
** 15
**
** RCUT_ESP
**
** 20
**
** UPDATE LIST
**
** 100
**
** SPLIT
**
** SAMPLE_INTERACTING
**
** 1000
**
** AMBER
**
** ARRAYSIZES
**
**
**
** MAXATT 17
**
** MAXAA2 11
**
** MAXNRP 26
**
** MAXNBT 21
**
** MAXBNH 17
**
** MAXBON 20
**
** MAXTTY 23
**
** MXQHEH 24
**
** MAXTH 23
**
** MAXQTY 10
**
** MAXHIH 10
**
** MAXQHI 10
**
** MAXPTY 15
**
** MXPHIH 38
**
** MAXPHI 27
**
** MAXCAG 16
**
** MAXAEX 20044
**
** MXEX14 42
**
**
**
** END ARRAYSIZES
**
** &END
**
**
**
** &CPMD
**
** RESTART WAVEFUNCTION COORDINATES
**
** QMMM
**
** ELECTRONIC SPECTRA
**
** LANCZOS DIAGONALIZATION
**
** LANCZOS PARAMETER
**
** 3000 8 0 1E-6
**
** MAXSTEP
**
** 999999
**
** COMPRESS WRITE32
**
** MIRROR
**
** RESTFILE
**
** 3
**
** &END
**
**
**
** &TDDFT
**
** STATES SINGLET
**
** 5
**
** tAMM-DANCOFF
**
** LR-TDDFT
**
** DAVIDSON PARAMETER
**
** 200 1.D-7 69
**
** &END
**
**
**
** &SYSTEM
**
** POISSON SOLVER TUCKERMAN
**
** SYMMETRY
**
** 0
**
** CELL
**
** 22.282343 .9144899 1.0576992 0 0 0
**
** CUTOFF
**
** 70.
**
** CHARGE
**
** 0.0
**
** &END
**
**
**
** &ATOMS
**
**
**
** *H_MT_PBE.psp KLEINMAN-BYLANDER
**
** LMAX=P
**
** 7
**
** 2 4 6 9 11 13 15
**
**
**
** *N_MT_PBE.psp KLEINMAN-BYLANDER
**
** LMAX=D
**
** 1
**
** 5
**
**
**
** *C_MT_PBE.psp KLEINMAN-BYLANDER
**
** LMAX=D
**
** 8
**
** 1 3 7 8 10 12 14 16
**
**
**
** &END
**
**
**
** &DFT
**
** FUNCTIONAL PBE
**
** GC-CUTOFF
**
** 1.0E-06
**
** &END
**
****************************************************************************
**
****************************************************************************
**
CALCULATE ELECTRONIC SPECTRA
PATH TO THE RESTART FILES: ./
RESTART WITH OLD ORBITALS
RESTART WITH OLD ION POSITIONS
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 999999 STEPS
WRITE WAVEFUNCTIONS IN COMPRESSED FORM TO FILE
COMPRESSION FACTOR IS 2
PRINT INTERMEDIATE RESULTS EVERY 1000000 STEPS
STORE INTERMEDIATE RESULTS EVERY 1000000 STEPS
NUMBER OF DISTINCT RESTART FILES: 3
TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
FICTITIOUS ELECTRON MASS: 400.0000
TIME STEP FOR ELECTRONS: 5.0000
TIME STEP FOR IONS: 5.0000
CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-05
WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
THRESHOLD FOR THE WF-HESSIAN IS .5000
MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
FULL ELECTRONIC GRADIENT IS USED
SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
NUMBER OF SPLINE POINTS: 5000
EXCHANGE CORRELATION FUNCTIONALS
LDA EXCHANGE: NONE
LDA XC THROUGH PADE APPROXIMATION
S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996)
GRADIENT CORRECTED FUNCTIONAL
DENSITY THRESHOLD: 1.00000E-06
EXCHANGE ENERGY
[PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)]
CORRELATION ENERGY
[PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)]
WARNING: ISOLATED CLUSTER OPTION NEEDED IN QMMM
NOW TCLUST WILL BE SET TO .TRUE.
qmmm qmmm qmmm qmmm qmmm qmmm qmmm qmmm qmmm qmmm qmmm qmmm
qmmm by Alessandro Laio,
qmmm Joost VandeVondele, and
qmmm Ursula Rothlisberger
qmmm
qmmm Revised DYNA version:
qmmm Tsukuba, 20 November 2005
qmmm Bochum/Philadelphia, 27 November 2005
qmmm (Rewritten and vectorized for ES & Co.)
qmmm qmmm qmmm qmmm qmmm qmmm qmmm qmmm qmmm qmmm qmmm qmmm
qmmm
qmmm GROMOS TOPOLOGY FILE : gromos.top
qmmm GROMOS COORDINATES FILE : gromos.g96
qmmm GROMOS INPUT FILE : gromos.inp
qmmm
qmmm USING AMBER FUNCTIONAL FORM
qmmm
qmmm QM AND MM TASKS PERFORMED IN THE SAME GROUP
qmmm
qmmm ELECTROSTATIC COUPLING WITH THE NN ATOMS
qmmm MULTIPOLE COUPLING WITH THE FAR MM ATOMS
qmmm
qmmm CUTOFFS FOR THE ELECTROSTATIC COUPLING [A.U.]:
qmmm {RCUT_NN} RCUT_NN = 10.00
qmmm {RCUT_MIX} RCUT_MIX = 15.00
qmmm {RCUT_ESP} RCUT_ESP = 20.00
qmmm
qmmm {UPDATE LIST} NN LIST UPDATED EVERY 100 STEPS
qmmm {MAXNN} MAXIMUM NUMBER OF NN ATOMS 5000
qmmm {ESPWEIGHT} WEIGHT FOR THE ESP FIT = .1000
qmmm {SAMPLE INTERACTING} DATA SAVED EVERY 1000 STEPS
qmmm
qmmm qmmm qmmm qmmm qmmm qmmm qmmm qmmm qmmm qmmm qmmm qmmm
*** DETSP| SIZE OF THE PROGRAM IS 7640 KBytes ***
***ALLOC_GROM| SIZE OF THE PROGRAM IS 7800 KBytes ***
promd.f,v 1.55 1996/11/25 14:49:50 wscott Exp
Present revision: Tsukuba, 13 July 2005
PROGRAM PROMD PERFORMS EITHER
AN ENERGY MINIMISATION,
A MOLECULAR DYNAMICS RUN,
OR A STOCHASTIC DYNAMICS RUN
IN THREE OR FOUR DIMENSIONS FOR A NUMBER OF SOLUTE
(PROTEIN) MOLECULES PLUS SOLVENT MOLECULES, USING:
A: SPECIFICATION DATA
-----------------------
1. A MOLECULAR TOPOLOGY FILE
2. DATA CHARACTERIZING THE RUN
3. DATA DETERMINING THE FREE ENERGY PERTURBATION (IF NTG>0)
4. RE(CON)STRAINED ATOM SEQUENCE NUMBERS (IF NTR>0)
5. DISTANCE RESTRAINT ATOM PAIRS (IF NTDR>0)
6. RESTRAINED DIHEDRALS (IF NTDLR>0)
7. J-VALUE RESTRAINING DIHEDRALS (IF NTJR >0)
8. LOCAL ELEVATION DIHEDRALS (IF NTLE > 0)
9. 4th DIMENSION ATOM INDICATORS (IF NT4DIM >0)
B: STARTUP DATA
-----------------
10. INITIAL ATOMIC COORDINATES AND VELOCITIES
11. ATOMIC FRICTION COEFFICIENTS (IF NTFR=2)
12. REFERENCE ATOM COORDINATES FOR RE(CON)STRAINING (IF NTR>0)
1. M O L E C U L A R T O P O L O G Y
TOPOLOGY TITLE
IND
2. D A T A C H A R A C T E R I Z I N G T H E RUN
TITLE
Input generated by QMMM interface
SYSTEM
NPM NSM
1 1376
START
NTX INIT IG TEMPI HEAT NTXO BOLTZ
1 1 210185 300.000 .000 1 .83144E-02
INITIAL COORDINATES ARE READ FROM FILE
INITIAL VELOCITIES ARE TAKEN FROM A MAXWELLIAN DISTRIBUTION
WITH TEMPERATURE TEMPI
INITIAL COORDINATES ARE SHAKEN
INITIAL VELOCITIES ARE SHAKEN
FORMATTED OUTPUT OF:
FINAL COORDINATES AND VELOCITIES
BOLTZ VALUE IS IN KJ/MOL
STEP
NSTLIM T DT
10 .00000 .00200
BOUNDARY
NTB BOX(1) BOX(2) BOX(3) BETA NRDBOX
0 3.368147 3.510064 3.559402 90.000 0
NO PERIODICITY IS APPLIED
SUBMOLECULES
NSPM
1
NSP(1..NSPM)
16
TCOUPLE
NTT TEMP0 TAUT
0 300.000 .100
0 300.000 .100
0 300.000 .100
NO PRESSURE COUPLING
CENTREOFMASS
NDFMIN NTCM NSCM
0 0 1000000
INITIAL C.O.M. MOTION IS NOT REMOVED
PRINT
NTPR NTPL NTPP
20 100 0
NO DIHEDRAL ANGLE MONITORING
SHAKE
NTC TOL
1 .1000E-03
NO SHAKE IS PERFORMED
FORCE
NTF(1..10)
BONDS BND-ANGL IMP-DIHE DIHEDRAL NONBOND
H H H H CHG ALL
1 1 1 1 1 1 1 1 1 1
NEGR NRE(1..NEGR)
2 16 4144
FORCE CALCULATION
INCLUDES BOND FORCES INVOLVING H-ATOMS
INCLUDES BOND FORCES NOT INVOLVING H-ATOMS
INCLUDES BOND ANGLE FORCES INVOLVING H-ATOMS
INCLUDES BOND ANGLE FORCES NOT INVOLVING H-ATOMS
INCLUDES IMPROPER DIHEDRAL FORCES INVOLVING H-ATOMS
INCLUDES IMPROPER DIHEDRAL FORCES NOT INVOLVING H-ATOMS
INCLUDES DIHEDRAL ANGLE FORCES INVOLVING H-ATOMS
INCLUDES DIHEDRAL ANGLE FORCES NOT INVOLVING H-ATOMS
INCLUDES CHARGES IN NON-BONDED INTERACTION
INCLUDES NON-BONDED INTERACTION
PLIST
NTNB NSNB RCUTP RCUTL
1 10 1.000 1.000
A PAIRLIST IS CONSTRUCTED IN THE FIRST STEP
NO LONGRANGE CONTRIBUTION IS CALCULATED ON PL CONSTRUCTION
LONGRANGE
EPSRF APPAK RCRF
50.000 .000 .700E+10
A REACTION FIELD CORRECTION IS APPLIED
POSREST
NTR CHO NRDRX
0 .2500E+05 1
NO POSITION RESTRAINING
ATOM RESTRAINING REFERENCE POSITIONS ARE READ FROM FILE
NO DISTANCE RESTRAINING
NO DIHEDRAL RESTRAINING
NO J-VALUE RESTRAINING
NO LOCAL ELEVATION INTERACTION
SIMULATION PERFORMED IN 3 DIMENSIONS
NO PERTURBATION PERFORMED
LATSUM
NLATSM KXMAX KYMAX KZMAX K2MAX ALPHA PBETA
NGHTUP
2 32 32 32 0 .800 1.330
100000
THE PPPM METHOD WILL BE USED
3. O P T I O N A L D A T A F I L E S
4. A T O M I C C O O R D I N A T E S A N D V E L O C I T I E S
SYSTEMBLOCK
NUMBER OF SOLUTE ATOMS : 16
NUMBER OF SOLVENT ATOMS : 4128
TOTAL NUMBER OF ATOMS : 4144
NUMBER OF SOLUTE CHARGE GROUPS : 6
NUMBER OF SOLVENT CHARGE GROUPS: 1376
TOTAL NUMBER OF CHARGE GROUPS : 1382
END SYSTEMBLOCK
1021
INITIAL CONFIGURATION TITLE
coordinates generated from amber coord file
rest_eq_reimaged.rst.1
3D VELOCITIES ARE TAKEN FROM A MAXWELLIAN DISTRIBUTION
5. I N I T I A L I Z E R U N
PERFORMING A MOLECULAR DYNAMICS RUN
NDEGBLOCK
NUMBER OF POSITIONALLY CONSTRAINED ATOMS : 0
NUMBER OF BONDS BETWEEN POS. CONSTR. ATOMS : 0
NUMBER OF SOLUTE CONSTRAINTS : 0
NUMBER OF 3D SOLUTE (INT+ROT) D.O.F : 45
NUMBER OF 3D SOLUTE C.O.M. TRANSL. D.O.F : 3
NUMBER OF SOLVENT CONSTRAINTS : 3
NUMBER OF 3D SOLVENT D.O.F. : 8256
NUMBER OF 3D D.O.F. TO SUBTRACT (NDFMIN) : 0
NUMBER OF TOTAL D.O.F. IN 3D : 8304
END NDEGBLOCK
BATHBLOCK
TEMPERATURE COUPLING TO 0 BATH(S)
END BATHBLOCK
mm_SHAKE Solvent Coordinates, NITS = 1
mm_SHAKE Solvent Velocities, NITS = 10
INITIAL TEMPERATURES ARE :
TOTAL .30315128E+03
SOLUTE INTERNAL AND ROTATIONAL .37959703E+03
SOLUTE C.O.M. TRANSLATIONAL .67213419E+01
SOLVENT .30284232E+03
4th DIMENSION .00000000E+00
QUANTUM SYSTEM:
NAX: 8
NSX: 3
FULL SYSTEM:
NAX: 36
NSX: 119
***MM_QM_TOPO| SIZE OF THE PROGRAM IS 16692 KBytes ***
THE FOLLOWING INTERACTIONS ARE EXCLUDED FROM THE MM HAMILTONIAN:
BONDS INVOLVING HYDROGEN:
14 15
12 13
10 11
8 9
5 6
3 4
1 2
BONDS NOT INVOLVING HYDROGEN:
14 16
12 14
10 12
8 10
7 8
7 16
5 7
3 5
1 3
1 16
ANGLES INVOLVING HYDROGEN:
15 14 16
13 12 14
12 14 15
11 10 12
10 12 13
9 8 10
8 10 11
7 8 9
6 5 7
4 3 5
3 5 6
2 1 3
2 1 16
1 3 4
ANGLES NOT INVOLVING HYDROGEN:
12 14 16
10 12 14
8 7 16
8 10 12
7 8 10
7 16 14
5 7 8
5 7 16
3 1 16
3 5 7
1 3 5
1 16 7
1 16 14
PROPER DIHEDRALS INVOLVING HYDROGEN:
13 12 14 15
13 12 14 16
11 10 12 13
11 10 12 14
10 12 14 15
9 8 7 16
9 8 10 11
9 8 10 12
8 10 12 13
7 8 10 11
7 16 14 15
6 5 7 8
6 5 7 16
5 7 8 9
16 1 3 4
4 3 5 6
4 3 5 7
2 1 3 4
2 1 3 5
2 1 16 7
2 1 16 14
1 3 5 6
1 16 14 15
12 16 14 15
10 14 12 13
8 12 10 11
7 10 8 9
3 7 5 6
PROPER DIHEDRALS NOT INVOLVING HYDROGEN:
10 8 7 16
10 12 14 16
8 7 16 14
8 10 12 14
7 8 10 12
7 16 14 12
16 1 3 5
5 7 8 10
5 7 16 14
3 1 16 7
3 1 16 14
3 5 7 8
3 5 7 16
1 3 5 7
1 16 7 5
1 16 7 8
1 16 14 12
IMPROPER DIHEDRALS INVOLVING HYDROGEN:
IMPROPER DIHEDRALS NOT INVOLVING HYDROGEN:
NON BONDED INTERACTIONS EXCLUDED FROM THE MM HAMITONIAN
NO ELECTROSTATIC EXCLUSION BETWEEN QM AND MM ATOMS
best 1 1 677.212792866984046
best 3 1 677.212792866983932
Cell Volume 677.212792866983932
NUMBER OF STATES: 22
NUMBER OF ELECTRONS: 44.00000
CHARGE: .00000
ELECTRON TEMPERATURE(KELVIN): .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 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
LANCZOS DIAGONALIZATION (KRYLOV SUBSPACE)
MAX. KRYLOV BLOCK SIZE 22
============================================================
| Pseudopotential Report Fri Feb 20 19:18:54 1998 |
------------------------------------------------------------
| Atomic Symbol : H |
| Atomic Number : 1 |
| Number of core states : 0 |
| Number of valence states : 1 |
| Exchange-Correlation Functional : |
| Slater exchange : .6667 |
| LDA correlation : Ceperley-Alder |
| Exchange GC : Perdew-Burke-Ernzerhof |
| Correlation GC : Perdew-Burke-Ernzerhof |
| Electron Configuration : N L Occupation |
| 1 S .7000 |
| Full Potential Total Energy -.474341 |
| Trouiller-Martins normconserving PP |
| n l rc energy |
| 1 S .5000 -.37203 |
| 2 P .3828 -.37203 |
| Number of Mesh Points : 511 |
| Pseudoatom Total Energy -.367794 |
============================================================
============================================================
| Pseudopotential Report |
------------------------------------------------------------
| Atomic Symbol : N |
| Atomic Number : 7 |
| Number of core states : 1 |
| Number of valence states : 2 |
| Exchange-Correlation Functional : |
| Slater exchange : 0.6667 |
| LDA correlation : Ceperley-Alder |
| Exchange GC : Perdew-Burke-Ernzerhof |
| Correlation GC : Perdew-Burke-Ernzerhof |
| Electron Configuration : N L Occupation |
| 1 S 2.0000 |
| 2 S 2.0000 |
| 2 P 3.0000 |
| Full Potential Total Energy = -54.420394 |
| Trouiller-Martins normconserving PP |
| n l rc energy |
| 2 S 1.1200 -0.68204 |
| 2 P 1.1200 -0.26082 |
| 3 D 0.6031 -0.26082 |
| Number of Mesh Points : 624 |
| Pseudoatom Total Energy = -9.647042 |
============================================================
============================================================
| Pseudopotential Report |
------------------------------------------------------------
| Atomic Symbol : C |
| Atomic Number : 6 |
| Number of core states : 1 |
| Number of valence states : 2 |
| Exchange-Correlation Functional : |
| Slater exchange : 0.6667 |
| LDA correlation : Ceperley-Alder |
| Exchange GC : Perdew-Burke-Ernzerhof |
| Correlation GC : Perdew-Burke-Ernzerhof |
| Electron Configuration : N L Occupation |
| 1 S 2.0000 |
| 2 S 2.0000 |
| 2 P 2.0000 |
| Full Potential Total Energy -37.748221 |
| Trouiller-Martins normconserving PP |
| n l rc energy |
| 2 S 1.2300 -0.50506 |
| 2 P 1.2300 -0.19451 |
| 3 D 0.7159 -0.19451 |
| Number of Mesh Points : 615 |
| Pseudoatom Total Energy -5.361882 |
============================================================
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* H 1.0080 1.2000 NO KLEINMAN S NONLOCAL *
* P LOCAL *
* N 14.0067 1.2000 NO KLEINMAN S NONLOCAL *
* P NONLOCAL *
* D LOCAL *
* C 12.0112 1.2000 NO KLEINMAN S NONLOCAL *
* P NONLOCAL *
* D LOCAL *
****************************************************************
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
0 13225 105849 30 670 2674 5 1
1 13229 105829 30 670 2674 6 1
2 13224 105802 30 669 2673 5 1
3 13218 105844 30 672 2672 6 1
G=0 COMPONENT ON PROCESSOR : 2
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
*** LOADPA| SIZE OF THE PROGRAM IS 23728 KBytes ***
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
NUMBER OF CPUS PER TASK 1
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
*** RGGEN| SIZE OF THE PROGRAM IS 26348 KBytes ***
************************** SUPERCELL ***************************
THIS IS AN ISOLATED SYSTEM CALCULATION
POISSON EQUATION SOLVER : TUCKERMAN & MARTYNA
SHORT RANGE POTENTIAL LENGTH * BOX LENGTH 7.000
SYMMETRY: ORTHORHOMBIC
LATTICE CONSTANT(a.u.): 22.28234
CELL DIMENSION: 22.2823 .9145 1.0577 .0000 .0000 .0000
VOLUME(OMEGA IN BOHR^3): 10700.98252
LATTICE VECTOR A1(BOHR): 22.2823 .0000 .0000
LATTICE VECTOR A2(BOHR): .0000 20.3770 .0000
LATTICE VECTOR A3(BOHR): .0000 .0000 23.5680
RECIP. LAT. VEC. B1(2Pi/BOHR): .0449 .0000 .0000
RECIP. LAT. VEC. B2(2Pi/BOHR): .0000 .0491 .0000
RECIP. LAT. VEC. B3(2Pi/BOHR): .0000 .0000 .0424
REAL SPACE MESH: 120 110 126
WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 52896
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 423324
****************************************************************
*** RINFORCE| SIZE OF THE PROGRAM IS 39620 KBytes ***
*** FFTPRP| SIZE OF THE PROGRAM IS 53344 KBytes ***
*** CLUSTER| SIZE OF THE PROGRAM IS 61628 KBytes ***
GENERATE ATOMIC BASIS SET
H SLATER ORBITALS
1S ALPHA= 1.0000 OCCUPATION= 1.00
N SLATER ORBITALS
2S ALPHA= 1.9237 OCCUPATION= 2.00
2P ALPHA= 1.9170 OCCUPATION= 3.00
C SLATER ORBITALS
2S ALPHA= 1.6083 OCCUPATION= 2.00
2P ALPHA= 1.5679 OCCUPATION= 2.00
INITIALIZATION TIME: 2.96 SECONDS
*********************** LINEAR RESPONSE ************************
Step size for numeric dmu/dn : .500E-03
Number of calculations for dmu/dn : 2
Maximum number of optimisation steps: 1000
Threshold for Hessian (Preconditioner) .5000
Optimizer for LR equations AUTOMATIC
Size of ODIIS buffer 10
Size of ZDIIS buffer 4
Switch from PCG to ODIIS at .1000E+00
Switch to full preconditioning at .1000E-02
Step length .1000
Convergence criteria .1000E-04
****************************************************************
*************************** TDDFT ****************************
Step size for numeric dmu/dn : .500E-03
Number of calculations for dmu/dn : 2
Diagonalization Method NON-HERMITIAN DAVIDSON
Max. number of iterations 200
Convergence criteria .100E-06
Max. size of Davidson matrix 69
Number of Singlet States 5
Forces calculated for state 1
****************************************************************
RV30! NUMBER OF STATES HAS CHANGED 22 27
RESTART INFORMATION READ ON FILE ./RESTART
*** PHFAC| SIZE OF THE PROGRAM IS 85536 KBytes ***
ATRHO| CHARGE(R-SPACE): 44.000000 (G-SPACE): 44.000000
EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
RE-CENTERING QM SYSTEM AT EVERY TIME STEP
BOX TOLERANCE [a.u.] 8.00000000000000000
BOX SIZE [a.u.] QM SYSTEM SIZE [a.u.]
X DIRECTION: CELLDIM = 22.2823; XMAX-XMIN= 4.3488
Y DIRECTION: CELLDIM = 20.3770; YMAX-YMIN= 11.0220
Z DIRECTION: CELLDIM = 23.5680; ZMAX-ZMIN= 10.3570
*** SPECTRA| SIZE OF THE PROGRAM IS 124624 KBytes ***
================================================================
== REFERENCE POINT ==
================================================================
*** MM_ELSTAT| SIZE OF THE PROGRAM IS 124736 KBytes ***
!!!!!!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!!!!
THE QM SYSTEM DOES NOT HAVE AN INTEGER CHARGE.
A COMPENSATING CHARGE OF -.000010 HAS BEEN
DISTRIBUTED OVER THE NN ATOMS.
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MM_ELSTAT: ELECTROSTATIC INTERACTION NN LIST UPDATED
NN ATOMS = 496, ESP COUPLED ATOMS = 441
*** MM_ELSTAT| SIZE OF THE PROGRAM IS 124920 KBytes ***
***MM_CHARGES| SIZE OF THE PROGRAM IS 125572 KBytes ***
NBPML: 66387 ELEMENTS IN THE PAIRLIST
PPPM USING NAG FFT ROUTINE , TWO real*8 GRIDS, PACKED GRID
AND A SPHERICAL HAT FUNCTION
GHAT FUNCTION HAS BEEN CALCULATED USING
PBETA = 1.333 RESULTING IN Q = .901232E-06
A2 EVALUATED WITH LMAX = 44 TOL = .00000047
CONSTANT A1 = -.01274135
CONSTANT A2 = 1.69768358
CONSTANT A3 = -2.50000000
CONSTANT XI = -2.74523413 = LX*(A1+A2+A3)
EPSFAC*[SUM Q]**2 = .138935E-07
EPSFAC*SUM Q**2 = .199556E+06
ESELFL = -.813248E+05
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 44.000000
IN R-SPACE = 44.000000
(K+E1+L+N+X) TOTAL ENERGY = -63.33387972 A.U.
(K) KINETIC ENERGY = 45.38116319 A.U.
(E1=A-S+R) ELECTROSTATIC ENERGY = -49.67916341 A.U.
(S) ESELF = 53.19230405 A.U.
(R) ESR = 3.06373807 A.U.
(L) LOCAL PSEUDOPOTENTIAL ENERGY = -41.17408788 A.U.
(N) N-L PSEUDOPOTENTIAL ENERGY = 4.84142028 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -18.95438051 A.U.
GRADIENT CORRECTION ENERGY = -.28039967 A.U.
NFI GEMAX CNORM ETOT DETOT TCPU
1 1.582E-03 1.941E-04 -63.333880 0.000E+00 11.46
2 7.736E-04 7.495E-05 -63.339037 -5.157E-03 1.28
3 5.034E-04 4.193E-05 -63.339617 -5.801E-04 1.29
4 3.197E-04 2.216E-05 -63.339799 -1.819E-04 1.30
5 1.613E-04 1.182E-05 -63.339857 -5.781E-05 1.31
6 8.951E-05 6.529E-06 -63.339877 -2.043E-05 1.32
7 5.419E-05 4.024E-06 -63.339885 -8.035E-06 1.32
8 3.332E-05 2.665E-06 -63.339888 -3.376E-06 1.33
9 1.798E-05 1.736E-06 -63.339890 -1.479E-06 1.34
10 1.145E-05 1.139E-06 -63.339891 -7.199E-07 1.35
11 8.176E-06 7.835E-07 -63.339891 -3.883E-07 1.34
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
TIME FOR MINIMUM STRUCTURE : 28.598 SECONDS
*** SPECTRA| SIZE OF THE PROGRAM IS 152720 KBytes ***
================================================================
== END OF REFERENCE CALCULATION ==
== GENERATE INITIAL GUESS VECTORS ==
================================================================
*** SPECTRA| SIZE OF THE PROGRAM IS 152724 KBytes ***
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: .57
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 22 7.534E-02 4.315E-10 2.30 .83
2 22 6.405E-02 4.314E-10 1.30 .82
3 22 3.739E-02 4.312E-10 1.30 .82
4 22 3.703E-02 4.311E-10 1.30 .83
5 22 2.207E-02 4.309E-10 1.30 .83
6 22 2.649E-02 4.309E-10 1.30 .82
7 22 2.905E-02 4.308E-10 1.30 .82
8 22 3.196E-02 4.308E-10 1.30 .82
9 22 3.057E-02 4.307E-10 1.30 .82
10 22 2.965E-02 4.307E-10 1.30 .82
11 22 2.497E-02 4.306E-10 1.30 .82
12 22 2.201E-02 4.306E-10 1.30 .82
13 22 1.723E-02 4.306E-10 1.30 .83
14 22 1.456E-02 4.306E-10 1.30 .82
15 22 1.117E-02 4.305E-10 1.30 .82
16 22 8.860E-03 4.305E-10 1.30 .82
17 22 4.720E-03 4.305E-10 1.30 .82
18 22 6.282E-03 4.305E-10 1.30 .82
19 22 5.300E-03 4.305E-10 1.30 .82
20 22 4.964E-03 4.305E-10 1.30 .82
21 22 4.155E-03 4.305E-10 1.30 .82
22 22 3.913E-03 4.305E-10 1.30 .82
23 22 3.321E-03 4.305E-10 1.30 .82
24 22 3.148E-03 4.305E-10 1.30 .82
25 22 2.691E-03 4.305E-10 1.30 .82
26 22 2.556E-03 4.305E-10 1.30 .82
27 22 2.192E-03 4.305E-10 1.30 .82
28 22 2.081E-03 4.305E-10 1.30 .82
29 22 1.788E-03 4.305E-10 1.30 .82
30 22 1.695E-03 4.305E-10 1.30 .82
31 22 1.458E-03 4.305E-10 1.30 .82
32 22 1.381E-03 4.305E-10 1.30 .82
33 22 1.190E-03 4.305E-10 1.30 .82
34 22 1.127E-03 4.305E-10 1.30 .82
35 22 1.023E-03 4.305E-10 1.30 .82
36 22 9.216E-04 4.305E-10 1.30 .86
37 22 1.092E-03 4.305E-10 1.30 .82
38 22 9.192E-04 4.305E-10 1.30 .82
39 22 1.165E-03 4.305E-10 1.30 .82
40 22 9.791E-04 4.305E-10 1.30 .82
41 22 1.239E-03 4.305E-10 1.30 .82
42 23 1.039E-03 4.305E-10 1.11 .65
43 23 1.312E-03 4.305E-10 1.04 .58
44 23 1.097E-03 4.305E-10 1.04 .58
45 23 1.381E-03 4.305E-10 1.04 .58
46 23 1.150E-03 4.305E-10 1.04 .58
47 23 1.443E-03 4.305E-10 1.04 .58
48 23 1.197E-03 4.305E-10 1.04 .58
49 23 1.494E-03 4.305E-10 1.04 .58
50 23 1.233E-03 4.305E-10 1.04 .58
51 23 1.533E-03 4.305E-10 1.04 .58
52 23 1.258E-03 4.305E-10 1.04 .58
53 23 1.556E-03 4.305E-10 1.04 .59
54 23 1.270E-03 4.305E-10 1.04 .58
55 23 1.562E-03 4.305E-10 1.04 .58
56 23 1.267E-03 4.305E-10 1.04 .58
57 23 1.550E-03 4.305E-10 1.04 .58
58 23 1.249E-03 4.305E-10 1.04 .58
59 23 1.520E-03 4.305E-10 1.04 .58
60 23 1.218E-03 4.305E-10 1.04 .58
61 23 1.473E-03 4.305E-10 1.04 .58
62 23 1.173E-03 4.305E-10 1.04 .58
63 23 1.411E-03 4.305E-10 1.04 .58
64 24 1.117E-03 4.305E-10 .85 .59
65 24 1.337E-03 4.305E-10 .78 .59
66 24 1.052E-03 4.305E-10 .85 .58
67 24 1.254E-03 4.305E-10 .78 .59
68 24 9.810E-04 4.305E-10 .78 .59
69 24 1.164E-03 4.305E-10 .85 .58
70 24 9.057E-04 4.305E-10 .78 .59
71 24 1.070E-03 4.305E-10 .78 .59
72 24 8.286E-04 4.305E-10 .78 .59
73 24 9.758E-04 4.305E-10 .78 .59
74 24 7.518E-04 4.305E-10 .78 .59
75 24 8.826E-04 4.305E-10 .78 .59
76 24 6.769E-04 4.305E-10 .78 .59
77 24 7.926E-04 4.305E-10 .78 .61
78 24 6.053E-04 4.305E-10 .78 .60
79 24 7.073E-04 4.305E-10 .78 .59
80 24 5.380E-04 4.305E-10 .78 .59
81 24 6.276E-04 4.305E-10 .78 .59
82 24 4.756E-04 4.305E-10 .78 .59
83 24 5.542E-04 4.305E-10 .78 .59
84 24 4.186E-04 4.305E-10 .78 .59
85 24 4.873E-04 4.305E-10 .78 .59
86 24 3.669E-04 4.305E-10 .78 .59
87 24 4.271E-04 4.305E-10 .78 .59
88 24 3.207E-04 4.305E-10 .78 .59
89 24 3.733E-04 4.305E-10 .78 .59
90 24 2.797E-04 4.305E-10 .78 .59
91 24 3.257E-04 4.305E-10 .78 .59
92 24 2.435E-04 4.305E-10 .78 .59
93 24 2.838E-04 4.305E-10 .78 .59
94 24 2.118E-04 4.305E-10 .78 .59
95 24 2.471E-04 4.305E-10 .78 .59
96 24 1.842E-04 4.305E-10 .78 .59
97 24 2.152E-04 4.305E-10 .78 .59
98 24 1.603E-04 4.305E-10 .78 .59
99 24 1.875E-04 4.305E-10 .78 .59
100 24 1.395E-04 4.305E-10 .78 .59
101 24 1.635E-04 4.305E-10 .78 .59
102 24 1.216E-04 4.305E-10 .78 .59
103 24 1.428E-04 4.305E-10 .78 .59
104 24 1.061E-04 4.305E-10 .78 .59
105 24 1.248E-04 4.305E-10 .78 .59
106 24 9.275E-05 4.305E-10 .78 .59
107 24 1.093E-04 4.305E-10 .78 .59
108 24 8.121E-05 4.305E-10 .78 .59
109 24 9.585E-05 4.305E-10 .78 .59
110 24 7.123E-05 4.305E-10 .78 .59
111 24 8.422E-05 4.305E-10 .78 .59
112 24 6.259E-05 4.305E-10 .78 .59
113 24 7.413E-05 4.305E-10 .78 .59
114 24 5.510E-05 4.305E-10 .78 .59
115 24 6.537E-05 4.305E-10 .78 .59
116 24 4.860E-05 4.305E-10 .78 .59
117 24 5.774E-05 4.305E-10 .78 .59
118 24 4.294E-05 4.305E-10 .78 .59
119 24 5.109E-05 4.305E-10 .78 .59
120 24 3.801E-05 4.305E-10 .78 .59
121 24 4.528E-05 4.305E-10 .78 .60
122 24 3.370E-05 4.305E-10 .78 .59
123 24 4.020E-05 4.305E-10 .78 .59
124 24 2.993E-05 4.305E-10 .78 .59
125 24 3.575E-05 4.305E-10 .78 .59
126 24 2.662E-05 4.305E-10 .78 .59
127 24 3.183E-05 4.305E-10 .78 .59
128 24 2.371E-05 4.305E-10 .78 .59
129 24 2.838E-05 4.305E-10 .78 .59
130 24 2.115E-05 4.305E-10 .78 .59
131 24 2.535E-05 4.305E-10 .78 .59
132 24 1.890E-05 4.305E-10 .78 .59
133 24 2.266E-05 4.305E-10 .78 .59
134 24 1.690E-05 4.305E-10 .78 .59
135 24 2.029E-05 4.305E-10 .78 .59
136 24 1.514E-05 4.305E-10 .78 .59
137 24 1.818E-05 4.305E-10 .78 .59
138 24 1.357E-05 4.305E-10 .78 .59
139 24 1.632E-05 4.305E-10 .78 .59
140 24 1.218E-05 4.305E-10 .78 .59
141 24 1.466E-05 4.305E-10 .78 .59
142 24 1.095E-05 4.305E-10 .78 .59
143 24 1.318E-05 4.305E-10 .78 .59
144 24 9.846E-06 4.305E-10 .78 .59
145 25 1.186E-05 4.305E-10 .63 .45
146 25 8.861E-06 4.305E-10 .52 .35
147 25 1.069E-05 4.305E-10 .52 .35
148 25 7.987E-06 4.305E-10 .52 .35
149 25 9.644E-06 4.305E-10 .52 .35
150 25 7.205E-06 4.305E-10 .52 .35
151 25 8.706E-06 4.305E-10 .52 .35
152 25 6.505E-06 4.305E-10 .52 .35
153 25 7.866E-06 4.305E-10 .52 .35
154 25 5.877E-06 4.305E-10 .52 .35
155 25 7.113E-06 4.305E-10 .52 .35
156 25 5.314E-06 4.305E-10 .52 .35
157 25 6.436E-06 4.305E-10 .52 .35
158 25 4.809E-06 4.305E-10 .52 .35
159 25 5.828E-06 4.305E-10 .52 .35
160 26 4.354E-06 4.305E-10 .33 .33
161 26 5.277E-06 4.305E-10 .26 .32
162 26 3.948E-06 4.305E-10 .26 .32
163 26 4.785E-06 4.305E-10 .26 .32
164 26 3.582E-06 4.305E-10 .26 .32
165 26 4.341E-06 4.305E-10 .26 .32
166 26 3.252E-06 4.305E-10 .26 .32
167 26 3.940E-06 4.305E-10 .26 .32
168 26 2.953E-06 4.305E-10 .26 .32
169 26 3.578E-06 4.305E-10 .26 .32
170 26 2.684E-06 4.305E-10 .26 .32
171 26 3.251E-06 4.305E-10 .26 .32
172 26 2.440E-06 4.305E-10 .26 .32
173 26 2.955E-06 4.305E-10 .26 .32
174 26 2.220E-06 4.305E-10 .26 .32
175 26 2.688E-06 4.305E-10 .26 .32
176 26 2.020E-06 4.305E-10 .26 .32
177 26 2.446E-06 4.305E-10 .26 .32
178 27 9.966E-07 4.305E-10 .19 .24
RESTART INFORMATION WRITTEN ON FILE ./RESTART.2
EIGENVALUES(EV) AND OCCUPATION:
1 -23.7335233 2.00000000 2 -19.9290529
2.00000000
3 -18.3902715 2.00000000 4 -17.2606686
2.00000000
5 -16.6676136 2.00000000 6 -14.4741075
2.00000000
7 -13.7418694 2.00000000 8 -13.2132617
2.00000000
9 -12.2511591 2.00000000 10 -10.7230135
2.00000000
11 -10.4904816 2.00000000 12 -9.8090984
2.00000000
13 -9.5347383 2.00000000 14 -9.4073271
2.00000000
15 -9.0064959 2.00000000 16 -8.5053970
2.00000000
17 -7.5545624 2.00000000 18 -7.3121930
2.00000000
19 -7.0592376 2.00000000 20 -5.9706919
2.00000000
21 -4.7579865 2.00000000 22 -4.1479453
2.00000000
23 -.5969499 .00000000 24 -.3720761
.00000000
25 .3650124 .00000000 26 .3724612
.00000000
27 .4402542 .00000000
CHEMICAL POTENTIAL = -4.1479469673 EV
================================================================
== END OF STATE INITIALIZATION ==
================================================================
*** SPECTRA| SIZE OF THE PROGRAM IS 161824 KBytes ***
== SINGLET STATES ==
NUMBER OF STATES TO BE INITIALIZED 5
TOTAL NUMBER OF TEST VECTORS 10
*** SPECTRA| SIZE OF THE PROGRAM IS 207492 KBytes ***
================================================================
== NON-HERMITIAN DAVIDSON DIAGONALISATION OF TDDFT MATRIX ==
================================================================
Number of states initialized 10
Time for initialization 10.60
ITER STATES SUBSPACE RESIDUAL TCPU
1 0 10 .15845565E-01 25.20
2 0 20 .11376972E-01 25.99
3 0 30 .86052357E-02 27.10
4 0 40 .28366033E-01 28.49
5 0 50 .86824638E-02 30.19
6 0 60 .47491577E-02 32.24
Number of states initialized 10
Time for initialization .30
ITER STATES SUBSPACE RESIDUAL TCPU
1 0 10 .32825954E-02 24.97
2 0 20 .12877815E-02 25.77
3 0 30 .12378764E-02 26.84
4 0 40 .86346371E-03 28.24
5 0 50 .63720455E-03 29.94
6 0 60 .47484767E-03 32.01
Number of states initialized 10
Time for initialization .30
ITER STATES SUBSPACE RESIDUAL TCPU
1 0 10 .38477936E-03 24.96
2 0 20 .34007730E-03 25.76
3 0 30 .33896785E-03 26.84
4 0 40 .33335272E-03 28.25
5 0 50 .32908877E-03 29.98
6 0 60 .32421071E-03 32.03
Number of states initialized 10
Time for initialization .30
ITER STATES SUBSPACE RESIDUAL TCPU
1 0 10 .32168820E-03 24.94
2 0 20 .31938491E-03 25.73
3 0 30 .31889769E-03 26.82
4 0 40 .31755839E-03 28.23
5 0 50 .31660912E-03 29.93
6 0 60 .31638267E-03 32.05
Number of states initialized 10
Time for initialization .30
ITER STATES SUBSPACE RESIDUAL TCPU
1 0 10 .13172735E-02 24.97
2 0 20 .38287214E-03 25.75
3 0 30 .37349499E-03 26.85
4 0 40 .31639432E-03 28.22
5 0 50 .31617519E-03 29.93
6 0 60 .31599779E-03 32.01
Number of states initialized 10
Time for initialization .30
ITER STATES SUBSPACE RESIDUAL TCPU
1 1 10 .31589822E-03 24.97
2 2 18 .31586838E-03 20.56
3 3 24 .82191816E-04 16.06
4 3 28 .91936763E-04 11.39
5 3 32 .10357358E-03 11.81
6 3 36 .10676478E-03 12.30
7 3 40 .14164920E-03 12.80
8 3 44 .21147763E-03 13.39
9 3 48 .14641292E-03 13.98
10 3 52 .11876749E-03 14.70
11 3 56 .94534219E-04 15.42
12 3 60 .71650384E-04 16.20
13 3 64 .59567744E-04 17.03
14 3 68 .51910420E-04 17.89
Number of states initialized 10
Time for initialization .30
ITER STATES SUBSPACE RESIDUAL TCPU
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! DAVIDSON| NOT ALL ROOTS ARE CONVERGED !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
STATE= 1 EIGENVALUE= 3.725 eV
STATE= 2 EIGENVALUE= 4.108 eV
STATE= 3 EIGENVALUE= 4.346 eV
STATE= 4 EIGENVALUE= 4.485 eV
STATE= 5 EIGENVALUE= 4.508 eV
*** SPECTRA| SIZE OF THE PROGRAM IS 1162208 KBytes ***
RESTART INFORMATION WRITTEN ON FILE ./RESTART.3
================================================================
BIG MEMORY ALLOCATIONS
PME 3570830 CB 40733000
CSCR 4655200 C1 5819000
CATOM 1137350 CSP 40733000
GDE 892707 CSM 40733000
SCR 3482773 CR 1163800
----------------------------------------------------------------
[PEAK NUMBER 110] PEAK MEMORY 144366981 = 1154.9 MBytes
================================================================
****************************************************************
* *
* TIMING *
* *
****************************************************************
SUBROUTINE CALLS CPU TIME ELAPSED TIME
GCENER 883 191.15 191.15
FFT-G/S 142837 141.20 141.21
FWFFTN 12010 136.94 136.94
S_INVFFT 14045 127.79 127.78
INVFFTN 12153 110.91 110.91
FWFFT 3981 75.31 75.31
VPSI 2553 53.65 53.66
S_FWFFT 4685 53.23 53.23
INVFFT 3098 46.18 46.18
FNONLOC 2118 42.13 42.13
XCENER 883 35.73 35.73
RNLSM1 2118 27.13 27.13
FFTCOM 25809 26.48 26.48
RHO1OFR 435 25.46 25.46
N-FFTCOM 24163 17.30 17.30
GRADEN 883 12.82 12.82
OVLAP 1288 11.13 11.13
MM_ELSTAT_ 1 8.58 8.58
ROTATE 1287 7.41 7.41
PHASE 7079 7.29 7.30
DD_XC 435 5.70 5.70
FRIESNER 1 4.99 4.99
VTDOFRHO1 435 4.82 4.82
GLOSUM 30274 3.66 3.65
OVLAP2 383 2.93 2.93
HPSI 2090 2.33 2.33
----------------------------------------------------------------
TOTAL TIME 1182.25 1182.25
****************************************************************
CPU TIME : 0 HOURS 24 MINUTES 6.90 SECONDS
ELAPSED TIME : 0 HOURS 24 MINUTES 6.90 SECONDS
*** CPMD| SIZE OF THE PROGRAM IS 1162208 KBytes ***
PROGRAM CPMD ENDED AT: Mon Oct 1 22:52:38 2007
================================================================
= COMMUNICATION TASK AVERAGE MESSAGE LENGTH NUMBER OF CALLS =
= SEND/RECEIVE 133074. BYTES 2559. =
= BROADCAST 21267. BYTES 639. =
= GLOBAL SUMMATION 591. BYTES 32713. =
= GLOBAL MULTIPLICATION 0. BYTES 1. =
= ALL TO ALL COMM 1834756. BYTES 49972. =
= PERFORMANCE TOTAL TIME =
= SEND/RECEIVE 897.740 MB/S .379 SEC =
= BROADCAST 432.366 MB/S .031 SEC =
= GLOBAL SUMMATION 9.594 MB/S 4.032 SEC =
= GLOBAL MULTIPLICATION .000 MB/S .001 SEC =
= ALL TO ALL COMM 2101.717 MB/S 43.625 SEC =
= SYNCHRONISATION .009 SEC =
================================================================
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