[CPMD-list] Full response version of TDDFT
Emiliano Ippoliti
ippoliti at sissa.it
Fri Jan 18 16:34:01 CET 2008
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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