[CPMD-list] Full response version of TDDFT
Juerg Hutter
hutter at pci.uzh.ch
Wed Jan 23 14:06:03 CET 2008
Hi
I'm sorry but I can't remember if the number in the
output is scaled by the volume.
However, that can easily be chacked by calculating
a molecule with different box sizes.
regards
Juerg Hutter
----------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Physical Chemistry Institute FAX : ++41 44 635 6838
University of Zurich E-mail: hutter at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------
On Fri, 18 Jan 2008, Emiliano Ippoliti wrote:
> Thanks for your reply.
>
> Regarding the oscillator strength f which I obtain with a Tamm-Dancoff
> calculation, is the same as in
>
> B = (4 pi^2 e^2 f)/(m h v c) (1)
> (with obvious notation)
>
> to calculate experimental Einstein absorption coefficient B?
>
> Or does it depend on some computational features, such as volume cell for
> example, and in this case I should accordingly correct it to get the value
> to insert in (1)?
>
> Regards,
> Emiliano
>
> On Wed, 16 Jan 2008, Juerg Hutter wrote:
>
>> Hi
>>
>> oscillator strength with the full LR TDDFT has never been
>> implemented in CPMD.
>> The implementation for the Tamm-Dancoff approximation
>> for periodic system (works also for non-periodic) can be found
>> in the paper by Bernasconi and Sprik.
>>
>> regards
>>
>> Juerg Hutter
>>
>> ----------------------------------------------------------
>> Juerg Hutter Phone : ++41 44 635 4491
>> Physical Chemistry Institute FAX : ++41 44 635 6838
>> University of Zurich E-mail: hutter at pci.uzh.ch
>> Winterthurerstrasse 190
>> CH-8057 Zurich, Switzerland
>> ----------------------------------------------------------
>>
>>
>> On Wed, 16 Jan 2008, Emiliano Ippoliti wrote:
>>
>>> 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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>>> CPMD-list at cpmd.org
>>> http://cpmd.org/mailman/listinfo/cpmd-list
>>>
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