[CPMD-list] Full response version of TDDFT
Juerg Hutter
hutter at pci.uzh.ch
Wed Jan 16 09:49:00 CET 2008
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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