[CPMD-list] dynamics TD_METHOD_A SAOP
enrico.tapavicza at epfl.ch
enrico.tapavicza at epfl.ch
Thu May 10 13:01:27 CEST 2007
Hi cpmd users,
I am trying to run TDDFT MD using the SAOP potential in the eigenvalue
difference part of the response equations (TD_METHOD_A).
I have 2 questions with respect to this
1. Is there literature describing this implementation?
2. Is it possible to extract the SAOP orbital energies?
There is problem running the dynamics using TD_METHOD_A SAOP in the CPMD
standard version 3.12:
When I calculate the spectra for my system I get an excitation energy of
7.39460 eV for the first excited state.
Starting a BOMD simulation from the same geometry, same restart file, same TDDFT
parameters, the excitation energy at the 0th MD step is 8.38844 eV.
Any ideas?
In contrast when using TD_METHOD_A LB94 excitation energies in both cases are
consistent.
Thanks for any help,
Enrico
This is the input for the spectra:
&CPMD
ELECTRONIC SPECTRA
CONVERGENCE ORBITALS
1.0D-6
RESTART WAVEFUNCTION COORDINATES LATEST
CENTER MOLECULE
&END
&TDDFT
TAMM-DANCOFF
STATES SINGLET
10
DAVIDSON PARAMETER
9000 1.D-6 50
DAVIDSON RDIIS
20 3 1.D-9
TD_METHOD_A SAOP
&END
&DFT
NEWCODE
FUNCTIONAL PBE
&END
&SYSTEM
ANGSTROM
SYMMETRY
0
POISSON TUCKERMAN
CELL ABSOLUTE
11.0 11.0 11.0 0 0 0
CUTOFF
70.0
&END
&ATOMS
*C_MT_PBE KLEINMAN-BYLANDER
LMAX=P
2
4.264730590306 5.000000355901 5.418154071495
5.735269561836 5.000000277565 5.418153972768
*O_MT_PBE KLEINMAN-BYLANDER
LMAX=P
1
4.999999604830 4.999992782686 4.173841430278
*H_MT_PBE KLEINMAN-BYLANDER
LMAX=S
4
3.723365639105 5.928941831162 5.633801690656
6.276638331045 4.071061532101 5.633796460623
3.723362039879 4.071061615679 5.633796577089
6.276634232991 5.928941604892 5.633802270584
&END
This is the output of the spectra:
******* ** ** ** *******
****** ** ** ** ******
VERSION 3.12.0
COMPILED WITH GROMOS-AMBER QM/MM SUPPORT
COPYRIGHT
IBM RESEARCH DIVISION
MPI FESTKOERPERFORSCHUNG STUTTGART
The CPMD consortium
WWW: http://www.cpmd.org
Mailinglist: cpmd-list at cpmd.org
E-mail: cpmd at cpmd.org
*** May 5 2007 -- 17:04:45 ***
THE INPUT FILE IS: /home/enrico/ethylene_oxide/MD/MD_SAOP_PBE/bomd/spec.inp
THIS JOB RUNS ON:
THE CURRENT DIRECTORY IS:
/imports/home/enrico/ethylene_oxide/MD/MD_SAOP_PBE/bomd
THE TEMPORARY DIRECTORY IS:
/imports/home/enrico/ethylene_oxide/MD/MD_SAOP_PBE/bomd
THE PROCESS ID IS: 2067
CALCULATE ELECTRONIC SPECTRA
PATH TO THE RESTART FILES: ./
RESTART WITH OLD ORBITALS
RESTART WITH OLD ION POSITIONS
RESTART WITH LATEST RESTART FILE
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 10000 STEPS
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
NUMBER OF DISTINCT RESTART FILES: 1
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-06
WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
THRESHOLD FOR THE WF-HESSIAN IS 0.5000
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-08
EXCHANGE ENERGY
[PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)]
CORRELATION ENERGY
[PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)]
*** DETSP| SIZE OF THE PROGRAM IS 27080/ 131584 kBYTES ***
>>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<<
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 C 9.004035 10.393498 11.210183 3
2 C 11.782951 10.393498 11.210183 3
3 O 10.393492 10.393484 8.858773 3
4 H 7.981004 12.148943 11.617698 3
5 H 12.805990 8.638058 11.617688 3
6 H 7.980997 8.638058 11.617688 3
7 H 12.805982 12.148942 11.617699 3
****************************************************************
NUMBER OF STATES: 9
NUMBER OF ELECTRONS: 18.00000
CHARGE: 0.00000
ELECTRON TEMPERATURE(KELVIN): 0.00000
OCCUPATION
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
.......
.......
.......
.************************** SUPERCELL ***************************
THIS IS AN ISOLATED SYSTEM CALCULATION
POISSON EQUATION SOLVER : TUCKERMAN & MARTYNA
SHORT RANGE POTENTIAL LENGTH * BOX LENGTH 7.000
SYMMETRY: SIMPLE CUBIC
LATTICE CONSTANT(a.u.): 20.78699
CELL DIMENSION: 20.7870 1.0000 1.0000 0.0000 0.0000 0.0000
VOLUME(OMEGA IN BOHR^3): 8982.03127
LATTICE VECTOR A1(BOHR): 20.7870 0.0000 0.0000
LATTICE VECTOR A2(BOHR): 0.0000 20.7870 0.0000
LATTICE VECTOR A3(BOHR): 0.0000 0.0000 20.7870
RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0481 0.0000 0.0000
RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0481 0.0000
RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0481
REAL SPACE MESH: 120 120 120
WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 44476
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 355184
****************************************************************
*** RINFORCE| SIZE OF THE PROGRAM IS 31120/ 133772 kBYTES ***
*** FFTPRP| SIZE OF THE PROGRAM IS 31988/ 133772 kBYTES ***
*** CLUSTER| SIZE OF THE PROGRAM IS 32932/ 133772 kBYTES ***
GENERATE ATOMIC BASIS SET
C SLATER ORBITALS
2S ALPHA= 1.6083 OCCUPATION= 2.00
2P ALPHA= 1.5679 OCCUPATION= 2.00
O SLATER ORBITALS
2S ALPHA= 2.2458 OCCUPATION= 2.00
2P ALPHA= 2.2266 OCCUPATION= 4.00
H SLATER ORBITALS
1S ALPHA= 1.0000 OCCUPATION= 1.00
INITIALIZATION TIME: 3.79 SECONDS
*********************** LINEAR RESPONSE ************************
Step size for numeric dmu/dn : 0.500E-03
Number of calculations for dmu/dn : 2
Maximum number of optimisation steps: 1000
Threshold for Hessian (Preconditioner) 0.5000
Optimizer for LR equations AUTOMATIC
Size of ODIIS buffer 10
Size of ZDIIS buffer 4
Switch from PCG to ODIIS at 0.1000E+00
Switch to full preconditioning at 0.1000E-02
Step length 0.1000
Convergence criteria 0.1000E-04
Parallel-transport gauge for response functions
****************************************************************
*************************** TDDFT ****************************
Use Time-Dependent DFT Perturbation Method A
STATE FUNCTIONAL SAOP
KERNEL FUNCTIONAL PBE
Step size for numeric dmu/dn : 0.500E-03
Number of calculations for dmu/dn : 2
Tamm-Dancoff Approximation
Diagonalization Method DAVIDSON
Max. number of iterations 9000
Convergence criteria 0.100E-05
Max. size of Davidson matrix 50
RDIIS Parameters
NTDIISMAX= 20 NRESTDMAX= 3 RDIISTIN= 0.100E-08
Number of Singlet States 10
Forces calculated for state 1
****************************************************************
RESTART INFORMATION READ ON FILE ./RESTART.1
*** PHFAC| SIZE OF THE PROGRAM IS 40336/ 143116 kBYTES ***
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 C 9.004035 10.393498 11.210183
2 C 11.782951 10.393498 11.210183
3 O 10.393492 10.393484 8.858773
4 H 7.981004 12.148943 11.617698
5 H 12.805990 8.638058 11.617688
6 H 7.980997 8.638058 11.617688
7 H 12.805982 12.148942 11.617699
****************************************************************
*** SPECTRA| SIZE OF THE PROGRAM IS 40364/ 143116 kBYTES ***
================================================================
== REFERENCE POINT ==
================================================================
EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 18.000000
IN R-SPACE = 18.000000
(K+E1+L+N+X) TOTAL ENERGY = -29.66029460 A.U.
(K) KINETIC ENERGY = 22.15281563 A.U.
(E1=A-S+R) ELECTROSTATIC ENERGY = -22.22912505 A.U.
(S) ESELF = 23.93653682 A.U.
(R) ESR = 1.17782657 A.U.
(L) LOCAL PSEUDOPOTENTIAL ENERGY = -24.18252439 A.U.
(N) N-L PSEUDOPOTENTIAL ENERGY = 2.96666863 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -8.36812942 A.U.
GRADIENT CORRECTION ENERGY = -0.16151665 A.U.
NFI GEMAX CNORM ETOT DETOT TCPU
1 7.271E-07 6.189E-08 -29.660295 0.000E+00 0.33
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
TIME FOR MINIMUM STRUCTURE : 1.130 SECONDS
*** SPECTRA| SIZE OF THE PROGRAM IS 45732/ 145416 kBYTES ***
================================================================
== END OF REFERENCE CALCULATION ==
== GENERATE INITIAL GUESS VECTORS ==
================================================================
*** SPECTRA| SIZE OF THE PROGRAM IS 45732/ 145416 kBYTES ***
ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU
0 19 19 19 0.074000 0.99E-05 0.20
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
EIGENVALUES(EV) AND OCCUPATION:
1 -26.6755393 2.00000000 2 -16.4709927 2.00000000
3 -15.2816240 2.00000000 4 -12.2425994 2.00000000
5 -11.5829651 2.00000000 6 -9.3686891 2.00000000
7 -9.0156729 2.00000000 8 -7.4840159 2.00000000
9 -5.9861531 2.00000000 10 -0.3787537 0.00000000
11 0.2863628 0.00000000 12 0.4972633 0.00000000
13 0.5554091 0.00000000 14 0.8268316 0.00000000
15 1.0574121 0.00000000 16 1.2447962 0.00000000
17 1.2489051 0.00000000 18 1.7289235 0.00000000
19 2.0136820 0.00000000
CHEMICAL POTENTIAL = -5.9861548397 EV
================================================================
== END OF STATE INITIALIZATION ==
================================================================
*** SPECTRA| SIZE OF THE PROGRAM IS 47488/ 146244 kBYTES ***
== SINGLET STATES ==
NUMBER OF STATES TO BE INITIALIZED 10
*** SPECTRA| SIZE OF THE PROGRAM IS 47504/ 146244 kBYTES ***
================================================================
== DAVIDSON DIAGONALISATION OF TDDFT MATRIX ==
================================================================
ITER STATES SUBSPACE RESIDUAL TCPU
1 0 10 0.60622899E-02 5.62
2 0 20 0.79367183E-02 5.83
3 0 30 0.20471898E-02 5.82
4 0 40 0.19336653E-02 5.94
5 0 50 0.84606536E-03 5.86
6 0 20 0.54327444E-03 5.79
7 0 30 0.37406684E-03 5.82
8 1 40 0.57478568E-03 5.98
9 1 49 0.26031335E-01 5.32
10 3 50 0.26031249E-01 0.81
11 3 17 0.10357247E-01 4.11
12 3 24 0.80340876E-02 4.03
13 3 31 0.48144086E-02 4.11
14 3 38 0.22610521E-02 4.18
15 3 45 0.19547686E-01 4.18
16 4 50 0.70551695E-02 3.09
17 4 16 0.21570385E-02 3.45
18 4 20 0.89002764E-03 2.37
19 4 24 0.31237035E-03 2.36
20 4 28 0.79226450E-04 2.32
21 4 32 0.34839731E-04 2.40
22 4 36 0.13403461E-04 2.42
23 4 40 0.78528806E-05 2.46
24 4 44 0.28637611E-05 2.48
25 5 48 0.17174568E-05 2.45
26 10 50 0.70933935E-06 1.36
STATE= 1 EIGENVALUE= 7.395 eV
TRANSITION 0.881 HOMO - 0 --> LUMO + 0
TRANSITION 0.043 HOMO - 0 --> LUMO + 1
TRANSITION 0.034 HOMO - 0 --> LUMO + 4
STATE= 2 EIGENVALUE= 7.789 eV
TRANSITION 0.901 HOMO - 0 --> LUMO + 1
TRANSITION 0.052 HOMO - 0 --> LUMO + 0
TRANSITION 0.010 HOMO - 5 --> LUMO + 1
STATE= 3 EIGENVALUE= 7.937 eV
TRANSITION 0.835 HOMO - 1 --> LUMO + 0
TRANSITION 0.085 HOMO - 1 --> LUMO + 1
TRANSITION 0.030 HOMO - 1 --> LUMO + 4
TRANSITION 0.011 HOMO - 1 --> LUMO + 6
STATE= 4 EIGENVALUE= 8.212 eV
TRANSITION 0.861 HOMO - 0 --> LUMO + 2
TRANSITION 0.120 HOMO - 0 --> LUMO + 7
STATE= 5 EIGENVALUE= 8.308 eV
TRANSITION 0.462 HOMO - 1 --> LUMO + 1
TRANSITION 0.440 HOMO - 0 --> LUMO + 3
TRANSITION 0.051 HOMO - 1 --> LUMO + 0
STATE= 6 EIGENVALUE= 8.415 eV
TRANSITION 0.501 HOMO - 0 --> LUMO + 3
TRANSITION 0.372 HOMO - 1 --> LUMO + 1
TRANSITION 0.048 HOMO - 1 --> LUMO + 0
STATE= 7 EIGENVALUE= 8.536 eV
TRANSITION 0.811 HOMO - 0 --> LUMO + 7
TRANSITION 0.114 HOMO - 0 --> LUMO + 2
STATE= 8 EIGENVALUE= 8.563 eV
TRANSITION 0.482 HOMO - 0 --> LUMO + 4
TRANSITION 0.224 HOMO - 0 --> LUMO + 6
TRANSITION 0.145 HOMO - 0 --> LUMO + 5
TRANSITION 0.024 HOMO - 0 --> LUMO + 8
STATE= 9 EIGENVALUE= 8.846 eV
TRANSITION 0.319 HOMO - 1 --> LUMO + 3
TRANSITION 0.318 HOMO - 0 --> LUMO + 5
TRANSITION 0.078 HOMO - 0 --> LUMO + 8
TRANSITION 0.062 HOMO - 0 --> LUMO + 6
STATE= 10 EIGENVALUE= 8.858 eV
TRANSITION 0.621 HOMO - 1 --> LUMO + 3
TRANSITION 0.108 HOMO - 0 --> LUMO + 5
TRANSITION 0.077 HOMO - 0 --> LUMO + 6
TRANSITION 0.039 HOMO - 0 --> LUMO + 8
*** TD_OS| SIZE OF THE PROGRAM IS 47648/ 149124 kBYTES ***
LB:-------------------------------------------------------------
TD_OS_BERRY| dE= 7.39460 eV f= 0.02112
TD_OS_BERRY| x: 0.00000 y: -0.24143 z: 0.00000
TD_OS_BERRY| dE= 7.78926 eV f= 0.02768
TD_OS_BERRY| x: 0.00000 y: 0.26930 z: -0.00001
TD_OS_BERRY| dE= 7.93743 eV f= 0.00022
TD_OS_BERRY| x: 0.00000 y: 0.00004 z: -0.02390
TD_OS_BERRY| dE= 8.21203 eV f= 0.00000
TD_OS_BERRY| x: 0.00001 y: 0.00000 z: -0.00011
TD_OS_BERRY| dE= 8.30769 eV f= 0.00008
TD_OS_BERRY| x: 0.00000 y: 0.00000 z: -0.01408
TD_OS_BERRY| dE= 8.41534 eV f= 0.06644
TD_OS_BERRY| x: 0.00000 y: -0.00001 z: -0.40140
TD_OS_BERRY| dE= 8.53575 eV f= 0.00000
TD_OS_BERRY| x: 0.00000 y: -0.00001 z: -0.00002
TD_OS_BERRY| dE= 8.56255 eV f= 0.01722
TD_OS_BERRY| x: 0.00000 y: -0.20256 z: 0.00000
TD_OS_BERRY| dE= 8.84575 eV f= 0.00888
TD_OS_BERRY| x: 0.00000 y: 0.14311 z: 0.00000
TD_OS_BERRY| dE= 8.85756 eV f= 0.00216
TD_OS_BERRY| x: 0.00000 y: 0.07062 z: 0.00000
LB:-------------------------------------------------------------
*** SPECTRA| SIZE OF THE PROGRAM IS 49336/ 151424 kBYTES ***
...
...
...
=====================================================================
this is the input for the BOMD:
&CPMD
MOLECULAR DYNAMICS BO
TDDFT
RESTART WAVEFUNCTION COORDINATES VELOCITIES LINRES LATEST
RESTART GEOFILE
TIMESTEP
10
TEMPERATURE
300
MAXSTEP
1
CONVERGENCE ORBITALS
1.E-6
pCG
TRAJECTORY XYZ
&END
&TDDFT
TAMM-DANCOFF
STATES SINGLET
10
FORCE STATE
2
DAVIDSON RDIIS
20 3 1.D-9
DAVIDSON PARAMETER
2000 1.D-6 50
TD_METHOD_A SAOP
&END
&LINRES
cONVERGENCE
1.D-5
mAXSTEP
1000
hTHRS
1.0
dIFF FORMULA
4
oPTIMIZER PCG
tHAUTO
1.D-1 1.D-3
&END
&DFT
NEWCODE
FUNCTIONAL PBE
&END
&SYSTEM
ANGSTROM
SYMMETRY
0
POISSON TUCKERMAN
CELL ABSOLUTE
11.0 11.0 11.0 0 0 0
CUTOFF
70.0
&END
&ATOMS
*C_MT_PBE KLEINMAN-BYLANDER
LMAX=P
2
5.522594 4.782304 5.673073
4.997393 4.583085 4.291998
*O_MT_PBE KLEINMAN-BYLANDER
LMAX=P
1
4.553276 5.670987 5.085508
*H_MT_PBE KLEINMAN-BYLANDER
LMAX=S
4
6.505940 5.173258 5.916837
4.300292 3.834090 3.983794
5.101620 4.116176 6.474571
5.651452 4.923791 3.459477
&END
this is the output:
****** ** ** ** ******
VERSION 3.12.0
COMPILED WITH GROMOS-AMBER QM/MM SUPPORT
COPYRIGHT
IBM RESEARCH DIVISION
MPI FESTKOERPERFORSCHUNG STUTTGART
The CPMD consortium
WWW: http://www.cpmd.org
Mailinglist: cpmd-list at cpmd.org
E-mail: cpmd at cpmd.org
*** May 5 2007 -- 17:04:45 ***
THE INPUT FILE IS: /home/enrico/ethylene_oxide/MD/MD_SAOP_PBE/bomd/bomd.inp
THIS JOB RUNS ON:
THE CURRENT DIRECTORY IS:
/imports/home/enrico/ethylene_oxide/MD/MD_SAOP_PBE/bomd
THE TEMPORARY DIRECTORY IS:
/imports/home/enrico/ethylene_oxide/MD/MD_SAOP_PBE/bomd
THE PROCESS ID IS: 29720
BORN-OPPENHEIMER MOLECULAR DYNAMICS
LINEAR RESPONSE TO TIME-DEPENDENT DFT
PATH TO THE RESTART FILES: ./
RESTART WITH OLD ORBITALS
RESTART WITH OLD ION POSITIONS
RESTART WITH OLD VELOCITIES
RESTART FROM FILE GEOMETRY
RESTART WITH LATEST RESTART FILE
RESTART WITH OLD LINEAR RESPONSE VECTORS
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 1 STEPS
MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 2 SELF-CONSISTENT STEPS
NUMBER OF DISTINCT RESTART FILES: 1
TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
FICTITIOUS ELECTRON MASS: 400.0000
TIME STEP FOR ELECTRONS: 10.0000
TIME STEP FOR IONS: 10.0000
TRAJECTORIES ARE SAVED ON FILE
TRAJEC.xyz IS SAVED ON FILE
ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED
ION DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED
SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
NUMBER OF SPLINE POINTS: 5000
================================================================
= UNKNOWN KEYWORDS IN SECTION &CPMD =
= pCG =
================================================================
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-08
EXCHANGE ENERGY
[PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)]
CORRELATION ENERGY
[PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)]
*** DETSP| SIZE OF THE PROGRAM IS 27116/ 131608 kBYTES ***
>>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<<
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 C 11.352310 9.933003 11.631876 3
2 C 10.359824 9.556533 9.022023 3
3 O 9.520564 11.612370 10.521539 3
4 H 13.210564 10.671798 12.092523 3
5 H 9.042494 8.141138 8.439602 3
6 H 10.556784 8.674203 13.146488 3
7 H 11.595816 10.200374 7.448786 3
****************************************************************
NUMBER OF STATES: 9
NUMBER OF ELECTRONS: 18.00000
CHARGE: 0.00000
ELECTRON TEMPERATURE(KELVIN): 0.00000
OCCUPATION
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
...
...
...
. *********************** LINEAR RESPONSE ************************
Step size for numeric dmu/dn : 0.500E-03
Number of calculations for dmu/dn : 2
Maximum number of optimisation steps: 1000
Threshold for Hessian (Preconditioner) 0.5000
Optimizer for LR equations AUTOMATIC
Size of ODIIS buffer 10
Size of ZDIIS buffer 4
Switch from PCG to ODIIS at 0.1000E+00
Switch to full preconditioning at 0.1000E-02
Step length 0.1000
Convergence criteria 0.1000E-04
Parallel-transport gauge for response functions
****************************************************************
*************************** TDDFT ****************************
Use Time-Dependent DFT Perturbation Method A
STATE FUNCTIONAL SAOP
KERNEL FUNCTIONAL PBE
Step size for numeric dmu/dn : 0.500E-03
Number of calculations for dmu/dn : 2
Tamm-Dancoff Approximation
Diagonalization Method DAVIDSON
Max. number of iterations 2000
Convergence criteria 0.100E-05
Max. size of Davidson matrix 50
RDIIS Parameters
NTDIISMAX= 20 NRESTDMAX= 3 RDIISTIN= 0.100E-08
Number of Singlet States 10
Forces calculated for state 2
****************************************************************
*** MDPT| SIZE OF THE PROGRAM IS 39368/ 139488 kBYTES ***
RV30! NUMBER OF STATES HAS CHANGED 19 9
RESTART INFORMATION READ ON FILE ./RESTART.1
ATOMIC COORDINATES AND VELOCITIES READ FROM FILE GEOMETRY
*** PHFAC| SIZE OF THE PROGRAM IS 42360/ 145500 kBYTES ***
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 C 9.004035 10.393498 11.210183
2 C 11.782951 10.393498 11.210183
3 O 10.393492 10.393484 8.858773
4 H 7.981004 12.148943 11.617698
5 H 12.805990 8.638058 11.617688
6 H 7.980997 8.638058 11.617688
7 H 12.805982 12.148942 11.617699
****************************************************************
DEGREES OF FREEDOM FOR SYSTEM: 15
================================================================
== FORCES INITIALIZATION ==
================================================================
NFI GEMAX CNORM ETOT DETOT TCPU
EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
1 1.460E-06 4.954E-08 -29.660295 -2.966E+01 0.36
2 2.508E-06 4.946E-08 -29.660295 6.111E-12 0.29
3 5.882E-07 1.202E-08 -29.660295 -2.166E-10 0.31
================================================================
== DAVIDSON DIAGONALISATION OF TDDFT MATRIX ==
================================================================
ITER STATES SUBSPACE RESIDUAL TCPU
1 0 10 0.90104489E-02 5.63
2 0 20 0.19870178E-02 5.65
3 0 30 0.14701491E-02 5.69
4 0 40 0.12369500E-02 5.74
5 0 50 0.55767321E-03 5.89
6 0 20 0.17913529E-03 5.74
7 0 30 0.86162724E-04 5.73
8 1 40 0.45058409E-04 5.69
9 3 48 0.34321084E-04 4.77
10 3 50 0.33786325E-04 1.45
11 4 15 0.97820742E-05 2.87
12 4 19 0.77234797E-05 2.26
13 4 23 0.44875925E-05 2.39
14 6 27 0.59110859E-05 2.35
15 8 30 0.10002251E-04 1.76
16 8 32 0.37679207E-05 1.18
17 9 34 0.34637920E-05 1.19
18 9 35 0.21203169E-05 0.63
19 10 36 0.63600493E-06 0.63
*** TD_OS| SIZE OF THE PROGRAM IS 47532/ 149280 kBYTES ***
*** TD_OS| SIZE OF THE PROGRAM IS 47532/ 149280 kBYTES ***
LB:-------------------------------------------------------------
TD_OS_BERRY| dE= 8.38844 eV f= 0.05456
TD_OS_BERRY| x: 0.00000 y: 0.36434 z: 0.00000
TD_OS_BERRY| dE= 8.51569 eV f= 0.00130
TD_OS_BERRY| x: -0.00001 y: -0.05577 z: 0.00000
TD_OS_BERRY| dE= 8.55686 eV f= 0.00071
TD_OS_BERRY| x: 0.00000 y: -0.04127 z: 0.00000
TD_OS_BERRY| dE= 9.05320 eV f= 0.00109
TD_OS_BERRY| x: -0.03276 y: -0.00001 z: -0.03729
TD_OS_BERRY| dE= 9.13144 eV f= 0.00626
TD_OS_BERRY| x: -0.00030 y: 0.00000 z: 0.11829
TD_OS_BERRY| dE= 9.14722 eV f= 0.00030
TD_OS_BERRY| x: 0.00003 y: 0.02580 z: 0.00000
TD_OS_BERRY| dE= 9.36121 eV f= 0.07483
TD_OS_BERRY| x: -0.01272 y: 0.00002 z: 0.40370
TD_OS_BERRY| dE= 9.71154 eV f= 0.02019
TD_OS_BERRY| x: 0.00002 y: -0.20597 z: 0.00002
TD_OS_BERRY| dE= 9.85959 eV f= 0.01702
TD_OS_BERRY| x: -0.00001 y: -0.18769 z: 0.00001
TD_OS_BERRY| dE= 10.18745 eV f= 0.00025
TD_OS_BERRY| x: 0.00011 y: -0.02257 z: 0.00001
LB:-------------------------------------------------------------
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