[CPMD-list] Excited geometry optimisation : buggy behaviour when using the SAOP XC potential [CPMD 3.11.1]
Latévi Max LAWSON DAKU
max.lawson at unige.ch
Fri Nov 24 15:19:35 CET 2006
Hi,
I've noticed that excited geometry optimisations do not
work if the SAOP potential is used: at a given step of the
optimisation process, the part of the code dealing with
the solution of the TDA-TDDFT eigenvalue problem stop
working correctly:
================================================================
== DAVIDSON DIAGONALISATION OF TDDFT MATRIX ==
================================================================
ITER STATES SUBSPACE RESIDUAL TCPU
1 0 2 .00000000E+00 2.59
2 0 2 .00000000E+00 .01
3 0 2 .00000000E+00 .01
4 0 2 .00000000E+00 .01
5 0 2 .00000000E+00 .01
6 0 2 .00000000E+00 .01
7 0 2 .00000000E+00 .01
....
....
150 0 2 .00000000E+00 .01
>>> RESIDUAL DIIS OPTIMIZATION OF ROOT 1
ITER ENERGY SUBSPACE RESIDUAL TCPU
1 NAN 1 NAN 1.23
2 NAN 2 NAN 1.24
....
....
100 -NAN 1 -NAN 1.24
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! DAVIDSON| NOT ALL ROOTS ARE CONVERGED !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
*** TD_OS| SIZE OF THE PROGRAM IS 135612/ 869600 kBYTES ***
LB:-------------------------------------------------------------
TD_OS_BERRY| dE= NAN eV f= NAN
TD_OS_BERRY| x: -NAN y: -NAN z: -NAN
TD_OS_BERRY| dE= -NAN eV f= -NAN
TD_OS_BERRY| x: NAN y: NAN z: NAN
LB:-------------------------------------------------------------
I would say that a stack get corrupted, but I do not know the
internal of the program.
Of course, the nuclear gradients can no more be computed
and the program stops.
I've set up a simple test-case that helps illustrate what is going
on. Please see the attached files.
- "ch3cn.s1_spec.in": input of the excitation calculations
that have to be carried first.
- "ch3cn.s1_opt.in": input for performing the excited states
calculations.
The files "ch3cn.s1_{spec,opt}.out" are the outputs which I
have obtained.
For the larger system which I am studying I do not observe this
behaviour if I remove from the &TDDFT..&END section the statement
"TD_METHOD_A SAOP" and thus let the program use the PBE
XC potential. I do need the SAOP potential. Is there a workaround ?
Are other asymptotically corrected potential implemented in CPMD ?
Thanks in advance.
Regards,
Max
--
***********************************************
Latevi Max LAWSON DAKU
Departement de chimie physique
Universite de Geneve - Sciences II
30, quai Ernest-Ansermet
CH-1211 Geneve 4
Switzerland
Tel: (41) 22/379 6548 ++ Fax: (41) 22/379 6103
***********************************************
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PROGRAM CPMD STARTED AT: Fri Nov 24 13:56:01 2006
****** ****** **** **** ******
******* ******* ********** *******
*** ** *** ** **** ** ** ***
** ** *** ** ** ** ** **
** ******* ** ** ** **
*** ****** ** ** ** ***
******* ** ** ** *******
****** ** ** ** ******
VERSION 3.11.1
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
*** Sep 13 2006 -- 11:55:25 ***
THE INPUT FILE IS: ch3cn.s1_opt.inp
THIS JOB RUNS ON: blanc234
THE CURRENT DIRECTORY IS:
/gpfs/scratch/mlawson/bug
THE TEMPORARY DIRECTORY IS:
/gpfs/scratch/mlawson/bug
THE PROCESS ID IS: 17348
******************************************************************************
* INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
******************************************************************************
* + Acetonitrile: S1 optimised geometry, within TDA-TDDT: test SAOP *
* + acell = 12; Ecut = 80 *
******************************************************************************
OPTIMIZATION OF IONIC POSITIONS
LINEAR RESPONSE TO TIME-DEPENDENT DFT
PATH TO THE RESTART FILES: ./
RESTART WITH OLD ORBITALS
RESTART WITH OLD ION POSITIONS
RESTART WITH OLD LINEAR RESPONSE VECTORS
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 10000 STEPS
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 40 STEPS
STORE INTERMEDIATE RESULTS EVERY 10001 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: 5.0000
TIME STEP FOR IONS: 5.0000
CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07
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
CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 1.000000E-04
GEOMETRY OPTIMIZATION BY LOW-MEMORY BFGS
EMPIRICAL INITIAL HESSIAN (DISCO PARAMETRISATION)
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)]
FUNCTIONAL FOR XC KERNEL IN LINEAR RESPONSE
LDA XC THROUGH PADE APPROXIMATION
S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996)
*** DETSP| SIZE OF THE PROGRAM IS 15492/ 726312 kBYTES ***
>>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<<
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 N 11.338356 11.338356 13.849351 3
2 C 11.338356 11.338356 8.897702 3
3 C 11.338356 11.338356 11.646964 3
4 H 11.338356 13.287699 8.176085 3
5 H 9.650175 10.363684 8.176085 3
6 H 13.026537 10.363684 8.176085 3
****************************************************************
NUMBER OF STATES: 8
NUMBER OF ELECTRONS: 16.00000
CHARGE: .00000
ELECTRON TEMPERATURE(KELVIN): .00000
OCCUPATION
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
============================================================
| 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 |
============================================================
============================================================
| 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 |
============================================================
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* N 14.0067 1.2000 NO KLEINMAN S NONLOCAL *
* P LOCAL *
* C 12.0112 1.2000 NO KLEINMAN S NONLOCAL *
* P LOCAL *
* H 1.0080 1.2000 NO S LOCAL *
****************************************************************
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
0 17621 140851 33 821 3277 2 1
1 17615 140906 33 822 3280 2 1
2 17613 140900 33 822 3280 2 1
3 17604 140898 33 824 3280 2 1
G=0 COMPONENT ON PROCESSOR : 0
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
*** LOADPA| SIZE OF THE PROGRAM IS 25580/ 730472 kBYTES ***
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
NUMBER OF CPUS PER TASK 1
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
*** RGGEN| SIZE OF THE PROGRAM IS 30544/ 735432 kBYTES ***
************************** 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.): 22.67671
CELL DIMENSION: 22.6767 1.0000 1.0000 .0000 .0000 .0000
VOLUME(OMEGA IN BOHR^3): 11661.11949
LATTICE VECTOR A1(BOHR): 22.6767 .0000 .0000
LATTICE VECTOR A2(BOHR): .0000 22.6767 .0000
LATTICE VECTOR A3(BOHR): .0000 .0000 22.6767
RECIP. LAT. VEC. B1(2Pi/BOHR): .0441 .0000 .0000
RECIP. LAT. VEC. B2(2Pi/BOHR): .0000 .0441 .0000
RECIP. LAT. VEC. B3(2Pi/BOHR): .0000 .0000 .0441
REAL SPACE MESH: 132 132 132
WAVEFUNCTION CUTOFF(RYDBERG): 80.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 320.00000
NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 70453
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 563555
****************************************************************
*** RINFORCE| SIZE OF THE PROGRAM IS 39496/ 745100 kBYTES ***
*** FFTPRP| SIZE OF THE PROGRAM IS 56420/ 759572 kBYTES ***
*** CLUSTER| SIZE OF THE PROGRAM IS 60480/ 761776 kBYTES ***
GENERATE ATOMIC BASIS SET
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
H SLATER ORBITALS
1S ALPHA= 1.0000 OCCUPATION= 1.00
INITIALIZATION TIME: 3.77 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 DIIS
Step length .1000
Convergence criteria .1000E-04
****************************************************************
*************************** TDDFT ****************************
Use Time-Dependent DFT Perturbation Method A
STATE FUNCTIONAL SAOP
KERNEL FUNCTIONAL LDA
Step size for numeric dmu/dn : .500E-03
Number of calculations for dmu/dn : 2
Tamm-Dancoff Approximation
Diagonalization Method DAVIDSON
Max. number of iterations 150
Convergence criteria .100E-06
Max. size of Davidson matrix 50
RDIIS Parameters
NTDIISMAX= 100 NRESTDMAX= 15 RDIISTIN= .100E-02
Number of Singlet States 2
Forces calculated for state 1
****************************************************************
*** GMOPTS| SIZE OF THE PROGRAM IS 62532/ 801896 kBYTES ***
RV30! NUMBER OF STATES HAS CHANGED 12 8
RESTART INFORMATION READ ON FILE ./RESTART
*** PHFAC| SIZE OF THE PROGRAM IS 69432/ 851376 kBYTES ***
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 N 11.338356 11.338356 13.849351
2 C 11.338356 11.338356 8.897702
3 C 11.338356 11.338356 11.646964
4 H 11.338356 13.287699 8.176085
5 H 9.650175 10.363684 8.176085
6 H 13.026537 10.363684 8.176085
****************************************************************
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 N 11.338356 11.338356 13.849351
2 C 11.338356 11.338356 8.897702
3 C 11.338356 11.338356 11.646964
4 H 11.338356 13.287699 8.176085
5 H 9.650175 10.363684 8.176085
6 H 13.026537 10.363684 8.176085
****************************************************************
CPU TIME FOR INITIALIZATION .65 SECONDS
================================================================
= GEOMETRY OPTIMIZATION =
================================================================
NFI GEMAX CNORM ETOT DETOT TCPU
EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
1 6.082E-08 1.066E-08 -23.081128 -2.308E+01 2.81
2 5.856E-08 2.072E-09 -23.081128 5.434E-10 2.85
================================================================
== DAVIDSON DIAGONALISATION OF TDDFT MATRIX ==
================================================================
ITER STATES SUBSPACE RESIDUAL TCPU
1 0 2 .00000000E+00 2.59
2 0 2 .00000000E+00 .01
3 0 2 .00000000E+00 .01
4 0 2 .00000000E+00 .01
5 0 2 .00000000E+00 .01
6 0 2 .00000000E+00 .01
7 0 2 .00000000E+00 .01
8 0 2 .00000000E+00 .01
9 0 2 .00000000E+00 .01
10 0 2 .00000000E+00 .01
11 0 2 .00000000E+00 .01
12 0 2 .00000000E+00 .01
13 0 2 .00000000E+00 .01
14 0 2 .00000000E+00 .01
15 0 2 .00000000E+00 .01
16 0 2 .00000000E+00 .01
17 0 2 .00000000E+00 .01
18 0 2 .00000000E+00 .01
19 0 2 .00000000E+00 .01
20 0 2 .00000000E+00 .01
21 0 2 .00000000E+00 .01
22 0 2 .00000000E+00 .01
23 0 2 .00000000E+00 .01
24 0 2 .00000000E+00 .01
25 0 2 .00000000E+00 .01
26 0 2 .00000000E+00 .01
27 0 2 .00000000E+00 .01
28 0 2 .00000000E+00 .01
29 0 2 .00000000E+00 .01
30 0 2 .00000000E+00 .01
31 0 2 .00000000E+00 .01
32 0 2 .00000000E+00 .01
33 0 2 .00000000E+00 .01
34 0 2 .00000000E+00 .01
35 0 2 .00000000E+00 .01
36 0 2 .00000000E+00 .01
37 0 2 .00000000E+00 .01
38 0 2 .00000000E+00 .01
39 0 2 .00000000E+00 .01
40 0 2 .00000000E+00 .01
41 0 2 .00000000E+00 .01
42 0 2 .00000000E+00 .01
43 0 2 .00000000E+00 .01
44 0 2 .00000000E+00 .01
45 0 2 .00000000E+00 .01
46 0 2 .00000000E+00 .01
47 0 2 .00000000E+00 .01
48 0 2 .00000000E+00 .01
49 0 2 .00000000E+00 .01
50 0 2 .00000000E+00 .01
51 0 2 .00000000E+00 .01
52 0 2 .00000000E+00 .01
53 0 2 .00000000E+00 .01
54 0 2 .00000000E+00 .01
55 0 2 .00000000E+00 .01
56 0 2 .00000000E+00 .01
57 0 2 .00000000E+00 .01
58 0 2 .00000000E+00 .01
59 0 2 .00000000E+00 .01
60 0 2 .00000000E+00 .01
61 0 2 .00000000E+00 .01
62 0 2 .00000000E+00 .01
63 0 2 .00000000E+00 .01
64 0 2 .00000000E+00 .01
65 0 2 .00000000E+00 .01
66 0 2 .00000000E+00 .01
67 0 2 .00000000E+00 .01
68 0 2 .00000000E+00 .01
69 0 2 .00000000E+00 .01
70 0 2 .00000000E+00 .01
71 0 2 .00000000E+00 .01
72 0 2 .00000000E+00 .01
73 0 2 .00000000E+00 .01
74 0 2 .00000000E+00 .01
75 0 2 .00000000E+00 .01
76 0 2 .00000000E+00 .01
77 0 2 .00000000E+00 .01
78 0 2 .00000000E+00 .01
79 0 2 .00000000E+00 .01
80 0 2 .00000000E+00 .01
81 0 2 .00000000E+00 .01
82 0 2 .00000000E+00 .01
83 0 2 .00000000E+00 .01
84 0 2 .00000000E+00 .01
85 0 2 .00000000E+00 .01
86 0 2 .00000000E+00 .01
87 0 2 .00000000E+00 .01
88 0 2 .00000000E+00 .01
89 0 2 .00000000E+00 .01
90 0 2 .00000000E+00 .01
91 0 2 .00000000E+00 .01
92 0 2 .00000000E+00 .01
93 0 2 .00000000E+00 .01
94 0 2 .00000000E+00 .01
95 0 2 .00000000E+00 .01
96 0 2 .00000000E+00 .01
97 0 2 .00000000E+00 .01
98 0 2 .00000000E+00 .01
99 0 2 .00000000E+00 .01
100 0 2 .00000000E+00 .01
101 0 2 .00000000E+00 .01
102 0 2 .00000000E+00 .01
103 0 2 .00000000E+00 .01
104 0 2 .00000000E+00 .01
105 0 2 .00000000E+00 .01
106 0 2 .00000000E+00 .01
107 0 2 .00000000E+00 .01
108 0 2 .00000000E+00 .01
109 0 2 .00000000E+00 .01
110 0 2 .00000000E+00 .01
111 0 2 .00000000E+00 .01
112 0 2 .00000000E+00 .01
113 0 2 .00000000E+00 .01
114 0 2 .00000000E+00 .01
115 0 2 .00000000E+00 .01
116 0 2 .00000000E+00 .01
117 0 2 .00000000E+00 .01
118 0 2 .00000000E+00 .01
119 0 2 .00000000E+00 .01
120 0 2 .00000000E+00 .01
121 0 2 .00000000E+00 .01
122 0 2 .00000000E+00 .01
123 0 2 .00000000E+00 .01
124 0 2 .00000000E+00 .01
125 0 2 .00000000E+00 .01
126 0 2 .00000000E+00 .01
127 0 2 .00000000E+00 .01
128 0 2 .00000000E+00 .01
129 0 2 .00000000E+00 .01
130 0 2 .00000000E+00 .01
131 0 2 .00000000E+00 .01
132 0 2 .00000000E+00 .01
133 0 2 .00000000E+00 .01
134 0 2 .00000000E+00 .01
135 0 2 .00000000E+00 .01
136 0 2 .00000000E+00 .01
137 0 2 .00000000E+00 .01
138 0 2 .00000000E+00 .01
139 0 2 .00000000E+00 .01
140 0 2 .00000000E+00 .01
141 0 2 .00000000E+00 .01
142 0 2 .00000000E+00 .01
143 0 2 .00000000E+00 .01
144 0 2 .00000000E+00 .01
145 0 2 .00000000E+00 .01
146 0 2 .00000000E+00 .01
147 0 2 .00000000E+00 .01
148 0 2 .00000000E+00 .01
149 0 2 .00000000E+00 .01
150 0 2 .00000000E+00 .01
>>> RESIDUAL DIIS OPTIMIZATION OF ROOT 1
ITER ENERGY SUBSPACE RESIDUAL TCPU
1 NAN 1 NAN 1.23
2 NAN 2 NAN 1.24
3 NAN 3 NAN 1.24
4 NAN 2 NAN 1.24
5 NAN 1 NAN 1.24
6 NAN 1 NAN 1.24
7 NAN 1 NAN 1.24
8 NAN 1 NAN 1.24
9 NAN 1 NAN 1.24
10 NAN 1 NAN 1.24
11 NAN 1 NAN 1.24
12 NAN 1 NAN 1.24
13 NAN 1 NAN 1.24
14 NAN 1 NAN 1.24
15 NAN 1 NAN 1.24
16 NAN 1 NAN 1.24
17 NAN 1 NAN 1.24
18 NAN 1 NAN 1.24
19 NAN 1 NAN 1.24
20 NAN 1 NAN 1.24
21 NAN 1 NAN 1.24
22 NAN 1 NAN 1.24
23 NAN 1 NAN 1.24
24 NAN 1 NAN 1.24
25 NAN 1 NAN 1.24
26 NAN 1 NAN 1.24
27 NAN 1 NAN 1.24
28 NAN 1 NAN 1.24
29 NAN 1 NAN 1.24
30 NAN 1 NAN 1.24
31 NAN 1 NAN 1.24
32 NAN 1 NAN 1.24
33 NAN 1 NAN 1.24
34 NAN 1 NAN 1.24
35 NAN 1 NAN 1.24
36 NAN 1 NAN 1.24
37 NAN 1 NAN 1.24
38 NAN 1 NAN 1.24
39 NAN 1 NAN 1.24
40 NAN 1 NAN 1.24
41 NAN 1 NAN 1.24
42 NAN 1 NAN 1.24
43 NAN 1 NAN 1.24
44 NAN 1 NAN 1.24
45 NAN 1 NAN 1.24
46 NAN 1 NAN 1.24
47 NAN 1 NAN 1.24
48 NAN 1 NAN 1.24
49 NAN 1 NAN 1.24
50 NAN 1 NAN 1.24
51 NAN 1 NAN 1.24
52 NAN 1 NAN 1.24
53 NAN 1 NAN 1.24
54 NAN 1 NAN 1.24
55 NAN 1 NAN 1.24
56 NAN 1 NAN 1.24
57 NAN 1 NAN 1.24
58 NAN 1 NAN 1.24
59 NAN 1 NAN 1.24
60 NAN 1 NAN 1.24
61 NAN 1 NAN 1.24
62 NAN 1 NAN 1.24
63 NAN 1 NAN 1.24
64 NAN 1 NAN 1.24
65 NAN 1 NAN 1.24
66 NAN 1 NAN 1.24
67 NAN 1 NAN 1.24
68 NAN 1 NAN 1.24
69 NAN 1 NAN 1.24
70 NAN 1 NAN 1.24
71 NAN 1 NAN 1.24
72 NAN 1 NAN 1.24
73 NAN 1 NAN 1.24
74 NAN 1 NAN 1.24
75 NAN 1 NAN 1.24
76 NAN 1 NAN 1.24
77 NAN 1 NAN 1.24
78 NAN 1 NAN 1.24
79 NAN 1 NAN 1.24
80 NAN 1 NAN 1.24
81 NAN 1 NAN 1.24
82 NAN 1 NAN 1.24
83 NAN 1 NAN 1.24
84 NAN 1 NAN 1.24
85 NAN 1 NAN 1.24
86 NAN 1 NAN 1.24
87 NAN 1 NAN 1.24
88 NAN 1 NAN 1.24
89 NAN 1 NAN 1.24
90 NAN 1 NAN 1.24
91 NAN 1 NAN 1.24
92 NAN 1 NAN 1.24
93 NAN 1 NAN 1.24
94 NAN 1 NAN 1.24
95 NAN 1 NAN 1.24
96 NAN 1 NAN 1.24
97 NAN 1 NAN 1.24
98 NAN 1 NAN 1.24
99 NAN 1 NAN 1.24
100 NAN 1 NAN 1.24
>>> RESIDUAL DIIS OPTIMIZATION OF ROOT 2
ITER ENERGY SUBSPACE RESIDUAL TCPU
1 -NAN 1 -NAN 1.23
2 -NAN 2 -NAN 1.24
3 -NAN 3 -NAN 1.24
4 -NAN 2 -NAN 1.24
5 -NAN 1 -NAN 1.24
6 -NAN 1 -NAN 1.24
7 -NAN 1 -NAN 1.24
8 -NAN 1 -NAN 1.24
9 -NAN 1 -NAN 1.24
10 -NAN 1 -NAN 1.24
11 -NAN 1 -NAN 1.24
12 -NAN 1 -NAN 1.24
13 -NAN 1 -NAN 1.24
14 -NAN 1 -NAN 1.24
15 -NAN 1 -NAN 1.24
16 -NAN 1 -NAN 1.24
17 -NAN 1 -NAN 1.24
18 -NAN 1 -NAN 1.24
19 -NAN 1 -NAN 1.24
20 -NAN 1 -NAN 1.24
21 -NAN 1 -NAN 1.24
22 -NAN 1 -NAN 1.24
23 -NAN 1 -NAN 1.24
24 -NAN 1 -NAN 1.24
25 -NAN 1 -NAN 1.24
26 -NAN 1 -NAN 1.24
27 -NAN 1 -NAN 1.24
28 -NAN 1 -NAN 1.24
29 -NAN 1 -NAN 1.24
30 -NAN 1 -NAN 1.24
31 -NAN 1 -NAN 1.24
32 -NAN 1 -NAN 1.24
33 -NAN 1 -NAN 1.24
34 -NAN 1 -NAN 1.24
35 -NAN 1 -NAN 1.24
36 -NAN 1 -NAN 1.24
37 -NAN 1 -NAN 1.24
38 -NAN 1 -NAN 1.24
39 -NAN 1 -NAN 1.24
40 -NAN 1 -NAN 1.24
41 -NAN 1 -NAN 1.24
42 -NAN 1 -NAN 1.24
43 -NAN 1 -NAN 1.24
44 -NAN 1 -NAN 1.24
45 -NAN 1 -NAN 1.24
46 -NAN 1 -NAN 1.24
47 -NAN 1 -NAN 1.24
48 -NAN 1 -NAN 1.24
49 -NAN 1 -NAN 1.24
50 -NAN 1 -NAN 1.24
51 -NAN 1 -NAN 1.24
52 -NAN 1 -NAN 1.24
53 -NAN 1 -NAN 1.24
54 -NAN 1 -NAN 1.24
55 -NAN 1 -NAN 1.24
56 -NAN 1 -NAN 1.24
57 -NAN 1 -NAN 1.24
58 -NAN 1 -NAN 1.24
59 -NAN 1 -NAN 1.24
60 -NAN 1 -NAN 1.24
61 -NAN 1 -NAN 1.24
62 -NAN 1 -NAN 1.24
63 -NAN 1 -NAN 1.24
64 -NAN 1 -NAN 1.24
65 -NAN 1 -NAN 1.24
66 -NAN 1 -NAN 1.24
67 -NAN 1 -NAN 1.24
68 -NAN 1 -NAN 1.24
69 -NAN 1 -NAN 1.24
70 -NAN 1 -NAN 1.24
71 -NAN 1 -NAN 1.24
72 -NAN 1 -NAN 1.24
73 -NAN 1 -NAN 1.24
74 -NAN 1 -NAN 1.24
75 -NAN 1 -NAN 1.24
76 -NAN 1 -NAN 1.24
77 -NAN 1 -NAN 1.24
78 -NAN 1 -NAN 1.24
79 -NAN 1 -NAN 1.24
80 -NAN 1 -NAN 1.24
81 -NAN 1 -NAN 1.24
82 -NAN 1 -NAN 1.24
83 -NAN 1 -NAN 1.24
84 -NAN 1 -NAN 1.24
85 -NAN 1 -NAN 1.24
86 -NAN 1 -NAN 1.24
87 -NAN 1 -NAN 1.24
88 -NAN 1 -NAN 1.24
89 -NAN 1 -NAN 1.24
90 -NAN 1 -NAN 1.24
91 -NAN 1 -NAN 1.24
92 -NAN 1 -NAN 1.24
93 -NAN 1 -NAN 1.24
94 -NAN 1 -NAN 1.24
95 -NAN 1 -NAN 1.24
96 -NAN 1 -NAN 1.24
97 -NAN 1 -NAN 1.24
98 -NAN 1 -NAN 1.24
99 -NAN 1 -NAN 1.24
100 -NAN 1 -NAN 1.24
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! DAVIDSON| NOT ALL ROOTS ARE CONVERGED !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
*** TD_OS| SIZE OF THE PROGRAM IS 135612/ 869600 kBYTES ***
LB:-------------------------------------------------------------
TD_OS_BERRY| dE= NAN eV f= NAN
TD_OS_BERRY| x: -NAN y: -NAN z: -NAN
TD_OS_BERRY| dE= -NAN eV f= -NAN
TD_OS_BERRY| x: NAN y: NAN z: NAN
LB:-------------------------------------------------------------
CALCULATION OF TDDFT FORCES
CPU TIME FOR INITIALIZATION OF LINEAR RESPONSE: .01 SECONDS
NFI GEMAX CNORM ETOT(2) DETOT TCPU
1*********** NAN NAN .0000E+00 2.285
SOLVE! INFO= 2
PROGRAM STOPS IN SUBROUTINE SOLVE| COULD NOT SOLVE DIIS EQUATION [PROC= 0]
SOLVE! INFO= 2
PROGRAM STOPS IN SUBROUTINE SOLVE| COULD NOT SOLVE DIIS EQUATION [PROC= 1]
SOLVE! INFO= 2
PROGRAM STOPS IN SUBROUTINE SOLVE| COULD NOT SOLVE DIIS EQUATION [PROC= 2]
SOLVE! INFO= 2
PROGRAM STOPS IN SUBROUTINE SOLVE| COULD NOT SOLVE DIIS EQUATION [PROC= 3]
-------------- next part --------------
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PROGRAM CPMD STARTED AT: Fri Nov 24 11:40:04 2006
****** ****** **** **** ******
******* ******* ********** *******
*** ** *** ** **** ** ** ***
** ** *** ** ** ** ** **
** ******* ** ** ** **
*** ****** ** ** ** ***
******* ** ** ** *******
****** ** ** ** ******
VERSION 3.11.1
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
*** Sep 13 2006 -- 11:55:25 ***
THE INPUT FILE IS: ch3cn.s1_spec.inp
THIS JOB RUNS ON: blanc229
THE CURRENT DIRECTORY IS:
/gpfs/scratch/mlawson/bug
THE TEMPORARY DIRECTORY IS:
/gpfs/scratch/mlawson/bug
THE PROCESS ID IS: 14293
******************************************************************************
* INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
******************************************************************************
* + Acetonitrile: electronic spectrum *
* + acell = 12; Ecut = 80 *
******************************************************************************
CALCULATE ELECTRONIC SPECTRA
PATH TO THE RESTART FILES: ./
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 10000 STEPS
WRITE WAVEFUNCTIONS IN COMPRESSED FORM TO FILE
COMPRESSION FACTOR IS 2
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 40 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-07
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-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)]
FUNCTIONAL FOR XC KERNEL IN LINEAR RESPONSE
LDA XC THROUGH PADE APPROXIMATION
S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996)
*** DETSP| SIZE OF THE PROGRAM IS 13856/ 726312 kBYTES ***
>>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<<
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 N 11.338356 11.338356 13.849351 3
2 C 11.338356 11.338356 8.897702 3
3 C 11.338356 11.338356 11.646964 3
4 H 11.338356 13.287699 8.176085 3
5 H 9.650175 10.363684 8.176085 3
6 H 13.026537 10.363684 8.176085 3
****************************************************************
NUMBER OF STATES: 8
NUMBER OF ELECTRONS: 16.00000
CHARGE: .00000
ELECTRON TEMPERATURE(KELVIN): .00000
OCCUPATION
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
LANCZOS DIAGONALIZATION (KRYLOV SUBSPACE)
MAX. KRYLOV BLOCK SIZE 8
============================================================
| 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 |
============================================================
============================================================
| 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 |
============================================================
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* N 14.0067 1.2000 NO KLEINMAN S NONLOCAL *
* P LOCAL *
* C 12.0112 1.2000 NO KLEINMAN S NONLOCAL *
* P LOCAL *
* H 1.0080 1.2000 NO S LOCAL *
****************************************************************
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
0 17621 140851 33 821 3277 2 1
1 17615 140906 33 822 3280 2 1
2 17613 140900 33 822 3280 2 1
3 17604 140898 33 824 3280 2 1
G=0 COMPONENT ON PROCESSOR : 0
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
*** LOADPA| SIZE OF THE PROGRAM IS 24008/ 730472 kBYTES ***
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
NUMBER OF CPUS PER TASK 1
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
*** RGGEN| SIZE OF THE PROGRAM IS 28972/ 735432 kBYTES ***
************************** 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.): 22.67671
CELL DIMENSION: 22.6767 1.0000 1.0000 .0000 .0000 .0000
VOLUME(OMEGA IN BOHR^3): 11661.11949
LATTICE VECTOR A1(BOHR): 22.6767 .0000 .0000
LATTICE VECTOR A2(BOHR): .0000 22.6767 .0000
LATTICE VECTOR A3(BOHR): .0000 .0000 22.6767
RECIP. LAT. VEC. B1(2Pi/BOHR): .0441 .0000 .0000
RECIP. LAT. VEC. B2(2Pi/BOHR): .0000 .0441 .0000
RECIP. LAT. VEC. B3(2Pi/BOHR): .0000 .0000 .0441
REAL SPACE MESH: 132 132 132
WAVEFUNCTION CUTOFF(RYDBERG): 80.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 320.00000
NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 70453
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 563555
****************************************************************
*** RINFORCE| SIZE OF THE PROGRAM IS 37924/ 745100 kBYTES ***
*** FFTPRP| SIZE OF THE PROGRAM IS 54824/ 759572 kBYTES ***
*** CLUSTER| SIZE OF THE PROGRAM IS 59356/ 761776 kBYTES ***
GENERATE ATOMIC BASIS SET
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
H SLATER ORBITALS
1S ALPHA= 1.0000 OCCUPATION= 1.00
INITIALIZATION TIME: 4.22 SECONDS
*********************** LINEAR RESPONSE ************************
Analytic second derivatives of LDA XC functionals
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 ****************************
Use Time-Dependent DFT Perturbation Method A
STATE FUNCTIONAL SAOP
KERNEL FUNCTIONAL LDA
Analytic second derivatives of LDA XC functionals
Tamm-Dancoff Approximation
Diagonalization Method DAVIDSON
Max. number of iterations 150
Convergence criteria .100E-06
Max. size of Davidson matrix 50
RDIIS Parameters
NTDIISMAX= 100 NRESTDMAX= 15 RDIISTIN= .100E-02
Number of Singlet States 4
Forces calculated for state 1
****************************************************************
*** PHFAC| SIZE OF THE PROGRAM IS 61688/ 844388 kBYTES ***
*** ATOMWF| SIZE OF THE PROGRAM IS 63360/ 849624 kBYTES ***
ATRHO| CHARGE(R-SPACE): 16.000000 (G-SPACE): 16.000000
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 N 11.338356 11.338356 13.849351
2 C 11.338356 11.338356 8.897702
3 C 11.338356 11.338356 11.646964
4 H 11.338356 13.287699 8.176085
5 H 9.650175 10.363684 8.176085
6 H 13.026537 10.363684 8.176085
****************************************************************
*** SPECTRA| SIZE OF THE PROGRAM IS 107240/ 844388 kBYTES ***
================================================================
== REFERENCE POINT ==
================================================================
EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 16.000000
IN R-SPACE = 16.000000
(K+E1+L+N+X) TOTAL ENERGY = -22.58072753 A.U.
(K) KINETIC ENERGY = 15.22351432 A.U.
(E1=A-S+R) ELECTROSTATIC ENERGY = -18.45807550 A.U.
(S) ESELF = 19.94711402 A.U.
(R) ESR = 1.21910718 A.U.
(L) LOCAL PSEUDOPOTENTIAL ENERGY = -15.48505339 A.U.
(N) N-L PSEUDOPOTENTIAL ENERGY = 2.97430954 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -6.83542250 A.U.
GRADIENT CORRECTION ENERGY = -.12257706 A.U.
NFI GEMAX CNORM ETOT DETOT TCPU
1 2.417E-02 3.379E-03 -22.580728 0.000E+00 2.52
2 8.468E-03 9.881E-04 -23.022631 -4.419E-01 2.52
3 5.826E-03 5.190E-04 -23.066812 -4.418E-02 2.52
4 4.068E-03 2.328E-04 -23.078227 -1.141E-02 2.52
5 2.704E-03 9.817E-05 -23.080439 -2.212E-03 2.53
6 9.963E-04 5.142E-05 -23.080861 -4.214E-04 2.53
7 3.979E-04 3.167E-05 -23.080985 -1.242E-04 2.54
8 1.705E-04 2.080E-05 -23.081053 -6.784E-05 2.54
9 1.302E-04 1.365E-05 -23.081097 -4.412E-05 2.54
10 8.330E-05 7.921E-06 -23.081118 -2.098E-05 2.55
11 4.046E-05 4.306E-06 -23.081125 -6.684E-06 2.55
12 2.314E-05 2.699E-06 -23.081127 -2.094E-06 2.55
13 1.664E-05 1.684E-06 -23.081128 -8.948E-07 2.55
14 1.356E-05 9.889E-07 -23.081128 -3.796E-07 2.55
15 8.808E-06 5.757E-07 -23.081128 -1.197E-07 2.55
16 5.505E-06 3.530E-07 -23.081128 -3.672E-08 2.55
17 3.834E-06 2.252E-07 -23.081128 -1.387E-08 2.55
18 3.392E-06 1.374E-07 -23.081128 -5.914E-09 2.55
19 1.661E-06 8.737E-08 -23.081128 -2.007E-09 2.55
20 8.629E-07 5.357E-08 -23.081128 -6.189E-10 2.55
21 4.578E-07 3.200E-08 -23.081128 -2.014E-10 2.55
22 2.844E-07 1.992E-08 -23.081128 -7.662E-11 2.55
23 1.970E-07 1.230E-08 -23.081128 -3.542E-11 2.55
24 1.324E-07 8.019E-09 -23.081128 -1.375E-11 2.55
25 6.703E-08 5.431E-09 -23.081128 -5.649E-12 2.55
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
TIME FOR MINIMUM STRUCTURE : 68.811 SECONDS
*** SPECTRA| SIZE OF THE PROGRAM IS 119076/ 845492 kBYTES ***
================================================================
== END OF REFERENCE CALCULATION ==
== GENERATE INITIAL GUESS VECTORS ==
================================================================
*** SPECTRA| SIZE OF THE PROGRAM IS 119084/ 858708 kBYTES ***
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: .38
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.206E-01 2.224E-15 6.00 1.88
2 0 1.297E-01 5.430E-16 5.00 1.87
3 0 8.989E-02 1.679E-16 5.00 1.87
4 0 6.959E-02 5.488E-17 5.00 1.87
5 0 5.278E-02 1.704E-17 5.00 1.87
6 0 4.329E-02 3.196E-18 5.00 1.87
7 1 3.381E-02 9.650E-19 4.92 1.88
8 1 2.837E-02 9.652E-19 4.58 1.87
9 3 2.438E-02 5.716E-19 4.08 1.69
10 3 1.909E-02 5.717E-19 3.75 1.56
11 4 1.875E-02 5.718E-19 3.50 1.56
12 4 1.395E-02 5.719E-19 3.33 1.25
13 4 1.479E-02 5.720E-19 3.33 1.25
14 4 1.112E-02 5.721E-19 3.33 1.25
15 5 1.191E-02 5.721E-19 3.25 1.26
16 6 9.024E-03 5.722E-19 2.67 1.08
17 6 9.734E-03 5.722E-19 2.50 .96
18 7 7.422E-03 5.722E-19 2.33 .95
19 8 8.052E-03 5.723E-19 2.00 .88
20 8 6.168E-03 5.723E-19 1.67 .64
21 8 6.720E-03 5.723E-19 1.67 .64
22 8 5.166E-03 5.723E-19 1.67 .64
23 8 5.647E-03 5.723E-19 1.67 .64
24 8 4.354E-03 5.723E-19 1.67 .64
25 8 4.772E-03 5.724E-19 1.67 .64
26 8 3.687E-03 5.724E-19 1.67 .64
27 8 4.049E-03 5.724E-19 1.67 .64
28 8 3.135E-03 5.724E-19 1.67 .64
29 8 3.449E-03 5.724E-19 1.67 .64
30 8 2.674E-03 5.724E-19 1.67 .64
31 8 2.948E-03 5.724E-19 1.67 .64
32 8 2.289E-03 5.724E-19 1.67 .64
33 8 2.527E-03 5.724E-19 1.67 .64
34 8 1.965E-03 5.724E-19 1.67 .64
35 8 2.173E-03 5.724E-19 1.67 .64
36 8 1.693E-03 5.724E-19 1.67 .64
37 8 1.874E-03 5.724E-19 1.67 .64
38 8 1.462E-03 5.724E-19 1.67 .64
39 8 1.621E-03 5.724E-19 1.67 .64
40 8 1.266E-03 5.724E-19 1.67 .64
41 8 1.406E-03 5.724E-19 1.67 .64
42 8 1.100E-03 5.724E-19 1.67 .64
43 8 1.224E-03 5.724E-19 1.67 .64
44 8 9.588E-04 5.724E-19 1.67 .64
45 8 1.068E-03 5.724E-19 1.67 .64
46 8 8.381E-04 5.724E-19 1.67 .64
47 8 9.348E-04 5.724E-19 1.67 .64
48 8 7.348E-04 5.724E-19 1.67 .64
49 8 8.208E-04 5.724E-19 1.67 .64
50 8 6.462E-04 5.724E-19 1.67 .64
51 8 7.229E-04 5.724E-19 1.67 .64
52 8 5.700E-04 5.724E-19 1.67 .64
53 8 6.386E-04 5.724E-19 1.67 .64
54 8 5.043E-04 5.724E-19 1.67 .64
55 8 5.659E-04 5.724E-19 1.67 .64
56 8 4.475E-04 5.724E-19 1.67 .64
57 8 5.030E-04 5.724E-19 1.67 .64
58 8 3.984E-04 5.724E-19 1.67 .64
59 8 4.484E-04 5.724E-19 1.67 .64
60 8 3.557E-04 5.724E-19 1.67 .64
61 8 4.009E-04 5.724E-19 1.67 .64
62 8 3.185E-04 5.724E-19 1.67 .64
63 8 3.595E-04 5.724E-19 1.67 .64
64 8 2.860E-04 5.724E-19 1.67 .64
65 8 3.233E-04 5.724E-19 1.67 .64
66 8 2.576E-04 5.724E-19 1.67 .64
67 8 2.916E-04 5.724E-19 1.67 .64
68 8 2.327E-04 5.724E-19 1.67 .64
69 8 2.638E-04 5.724E-19 1.67 .64
70 8 2.108E-04 5.724E-19 1.67 .64
71 8 2.394E-04 5.724E-19 1.67 .64
72 8 1.915E-04 5.724E-19 1.67 .64
73 8 2.178E-04 5.724E-19 1.67 .64
74 8 1.745E-04 5.724E-19 1.67 .64
75 8 1.987E-04 5.724E-19 1.67 .64
76 8 1.594E-04 5.724E-19 1.67 .64
77 8 1.818E-04 5.724E-19 1.67 .64
78 8 1.460E-04 5.724E-19 1.67 .64
79 8 1.667E-04 5.724E-19 1.67 .64
80 8 1.342E-04 5.724E-19 1.67 .64
81 8 1.534E-04 5.724E-19 1.67 .64
82 8 1.236E-04 5.724E-19 1.67 .64
83 8 1.415E-04 5.724E-19 1.67 .64
84 8 1.141E-04 5.724E-19 1.67 .64
85 8 1.308E-04 5.724E-19 1.67 .64
86 8 1.057E-04 5.724E-19 1.67 .64
87 8 1.213E-04 5.724E-19 1.67 .64
88 8 9.807E-05 5.724E-19 1.67 .64
89 8 1.127E-04 5.724E-19 1.67 .64
90 8 9.125E-05 5.724E-19 1.67 .64
91 8 1.050E-04 5.724E-19 1.67 .64
92 8 8.510E-05 5.724E-19 1.67 .64
93 8 9.803E-05 5.724E-19 1.67 .64
94 8 7.955E-05 5.724E-19 1.67 .64
95 8 9.174E-05 5.724E-19 1.67 .64
96 8 7.453E-05 5.724E-19 1.67 .64
97 8 8.604E-05 5.724E-19 1.67 .64
98 8 6.998E-05 5.724E-19 1.67 .64
99 8 8.087E-05 5.724E-19 1.67 .64
100 8 6.583E-05 5.724E-19 1.67 .64
101 8 7.616E-05 5.724E-19 1.67 .64
102 8 6.206E-05 5.724E-19 1.67 .64
103 8 7.186E-05 5.724E-19 1.67 .64
104 8 5.861E-05 5.724E-19 1.67 .64
105 8 6.792E-05 5.724E-19 1.67 .64
106 8 5.545E-05 5.724E-19 1.67 .64
107 8 6.432E-05 5.724E-19 1.67 .64
108 8 5.254E-05 5.724E-19 1.67 .64
109 8 6.100E-05 5.724E-19 1.67 .64
110 8 4.987E-05 5.724E-19 1.67 .64
111 8 5.794E-05 5.724E-19 1.67 .64
112 8 4.741E-05 5.724E-19 1.67 .64
113 8 5.512E-05 5.724E-19 1.67 .64
114 8 4.513E-05 5.724E-19 1.67 .64
115 8 5.250E-05 5.724E-19 1.67 .64
116 8 4.302E-05 5.724E-19 1.67 .64
117 8 5.008E-05 5.724E-19 1.67 .64
118 8 4.105E-05 5.724E-19 1.67 .64
119 8 4.782E-05 5.724E-19 1.67 .64
120 8 3.922E-05 5.724E-19 1.67 .64
121 8 4.571E-05 5.724E-19 1.67 .64
122 8 3.751E-05 5.724E-19 1.67 .64
123 8 4.374E-05 5.724E-19 1.67 .64
124 8 3.591E-05 5.724E-19 1.67 .64
125 8 4.190E-05 5.724E-19 1.67 .64
126 8 3.442E-05 5.724E-19 1.67 .64
127 8 4.017E-05 5.724E-19 1.67 .64
128 8 3.301E-05 5.724E-19 1.67 .64
129 8 3.854E-05 5.724E-19 1.67 .64
130 8 3.168E-05 5.724E-19 1.67 .64
131 8 3.700E-05 5.724E-19 1.67 .64
132 8 3.043E-05 5.724E-19 1.67 .64
133 8 3.555E-05 5.724E-19 1.67 .64
134 8 2.925E-05 5.724E-19 1.67 .64
135 8 3.418E-05 5.724E-19 1.67 .64
136 8 2.813E-05 5.724E-19 1.67 .64
137 8 3.289E-05 5.724E-19 1.67 .64
138 8 2.707E-05 5.724E-19 1.67 .64
139 8 3.165E-05 5.724E-19 1.67 .64
140 8 2.606E-05 5.724E-19 1.67 .64
141 8 3.048E-05 5.724E-19 1.67 .64
142 8 2.510E-05 5.724E-19 1.67 .64
143 8 2.937E-05 5.724E-19 1.67 .64
144 8 2.419E-05 5.724E-19 1.67 .64
145 8 2.830E-05 5.724E-19 1.67 .64
146 8 2.332E-05 5.724E-19 1.67 .64
147 8 2.729E-05 5.724E-19 1.67 .64
148 8 2.249E-05 5.724E-19 1.67 .65
149 8 2.632E-05 5.724E-19 1.67 .64
150 8 2.169E-05 5.724E-19 1.67 .64
151 8 2.539E-05 5.724E-19 1.67 .64
152 8 2.093E-05 5.724E-19 1.67 .64
153 8 2.451E-05 5.724E-19 1.67 .64
154 8 2.020E-05 5.724E-19 1.67 .64
155 8 2.366E-05 5.724E-19 1.67 .64
156 8 1.950E-05 5.724E-19 1.67 .64
157 8 2.284E-05 5.724E-19 1.67 .64
158 8 1.883E-05 5.724E-19 1.67 .64
159 8 2.206E-05 5.724E-19 1.67 .64
160 8 1.819E-05 5.724E-19 1.67 .64
161 8 2.130E-05 5.724E-19 1.67 .64
162 8 1.757E-05 5.724E-19 1.67 .64
163 8 2.058E-05 5.724E-19 1.67 .64
164 8 1.697E-05 5.724E-19 1.67 .64
165 8 1.989E-05 5.724E-19 1.67 .64
166 8 1.640E-05 5.724E-19 1.67 .64
167 8 1.922E-05 5.724E-19 1.67 .64
168 8 1.585E-05 5.724E-19 1.67 .64
169 8 1.857E-05 5.724E-19 1.67 .64
170 8 1.532E-05 5.724E-19 1.67 .64
171 8 1.795E-05 5.724E-19 1.67 .64
172 8 1.481E-05 5.724E-19 1.67 .64
173 8 1.735E-05 5.724E-19 1.67 .64
174 8 1.431E-05 5.724E-19 1.67 .64
175 8 1.677E-05 5.724E-19 1.67 .64
176 8 1.384E-05 5.724E-19 1.67 .64
177 8 1.622E-05 5.724E-19 1.67 .64
178 8 1.338E-05 5.724E-19 1.67 .64
179 8 1.568E-05 5.724E-19 1.67 .64
180 8 1.294E-05 5.724E-19 1.67 .64
181 8 1.516E-05 5.724E-19 1.67 .64
182 8 1.251E-05 5.724E-19 1.67 .64
183 8 1.466E-05 5.724E-19 1.67 .64
184 8 1.210E-05 5.724E-19 1.67 .64
185 8 1.418E-05 5.724E-19 1.67 .64
186 8 1.170E-05 5.724E-19 1.67 .64
187 8 1.371E-05 5.724E-19 1.67 .64
188 8 1.131E-05 5.724E-19 1.67 .64
189 8 1.326E-05 5.724E-19 1.67 .64
190 8 1.094E-05 5.724E-19 1.67 .64
191 8 1.282E-05 5.724E-19 1.67 .64
192 8 1.058E-05 5.724E-19 1.67 .64
193 8 1.240E-05 5.724E-19 1.67 .64
194 8 1.023E-05 5.724E-19 1.67 .64
195 8 1.199E-05 5.724E-19 1.67 .64
196 8 9.899E-06 5.724E-19 1.67 .64
197 8 1.160E-05 5.724E-19 1.67 .64
198 8 9.574E-06 5.724E-19 1.67 .64
199 8 1.122E-05 5.724E-19 1.67 .64
200 8 9.260E-06 5.724E-19 1.67 .64
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
EIGENVALUES(EV) AND OCCUPATION:
1 -22.2822024 2.00000000 2 -19.1777991 2.00000000
3 -12.6540965 2.00000000 4 -11.2914121 2.00000000
5 -11.2913727 2.00000000 6 -8.3557995 2.00000000
7 -7.8793432 2.00000000 8 -7.8793430 2.00000000
9 -.7285219NC .00000000 10 -.2910370NC .00000000
11 -.2889882NC .00000000 12 .6362560NC .00000000
CHEMICAL POTENTIAL = -7.8793449883 EV
================================================================
== END OF STATE INITIALIZATION ==
================================================================
*** SPECTRA| SIZE OF THE PROGRAM IS 130620/ 854612 kBYTES ***
== SINGLET STATES ==
NUMBER OF STATES TO BE INITIALIZED 4
*** SPECTRA| SIZE OF THE PROGRAM IS 144024/ 863424 kBYTES ***
================================================================
== DAVIDSON DIAGONALISATION OF TDDFT MATRIX ==
================================================================
ITER STATES SUBSPACE RESIDUAL TCPU
1 0 4 .91474284E-01 3.46
2 0 8 .38933193E-01 3.50
3 0 12 .35060851E-01 3.55
4 0 16 .27704624E-01 3.62
5 0 20 .89082882E-01 3.69
6 0 24 .22275107E-01 3.79
7 0 28 .97547317E-02 3.90
8 0 32 .47682099E-02 4.02
9 0 36 .15724058E-02 4.15
10 0 40 .94990688E-03 4.29
11 0 44 .30397256E-03 4.45
12 0 48 .83473349E-04 4.61
13 0 50 .34348774E-04 3.02
14 0 8 .23302733E-04 3.48
15 0 12 .28304142E-04 3.54
16 0 16 .23769011E-04 3.61
17 0 20 .11382866E-04 3.68
18 0 24 .81304033E-05 3.78
19 0 28 .71104375E-05 3.90
20 0 31 .78095813E-05 3.12
21 1 34 .19350569E-04 3.21
>>> RESIDUAL DIIS OPTIMIZATION OF ROOT 2
ITER ENERGY SUBSPACE RESIDUAL TCPU
1 8.07439 1 .36784487E-06 .86
2 8.07439 2 .87095784E-07 .86
>>> RESIDUAL DIIS OPTIMIZATION OF ROOT 3
ITER ENERGY SUBSPACE RESIDUAL TCPU
1 8.07538 1 .19350569E-04 .86
2 8.07529 2 .19704874E-05 .86
3 8.07522 3 .70682875E-06 .87
4 8.07516 4 .71778736E-06 .87
5 8.07515 4 .40340228E-06 .87
6 8.07547 4 .27729114E-05 .87
7 8.07515 4 .40340228E-06 1.73
8 8.07515 4 .55047523E-06 .87
9 8.07511 4 .27070788E-06 .87
10 8.07508 4 .24990503E-06 .87
11 8.07502 4 .18644568E-06 .87
12 8.07503 4 .20222665E-06 .87
13 8.07494 4 .17584213E-06 .87
14 8.07493 4 .12269629E-06 .87
15 8.07487 4 .10847113E-06 .87
16 8.07486 4 .86399281E-07 .87
>>> RESIDUAL DIIS OPTIMIZATION OF ROOT 4
ITER ENERGY SUBSPACE RESIDUAL TCPU
1 8.14189 1 .17495007E-07 .86
STATE= 1 EIGENVALUE= 7.733 eV
TRANSITION .486 HOMO - 1 --> LUMO + 2
TRANSITION .485 HOMO - 0 --> LUMO + 1
STATE= 2 EIGENVALUE= 8.074 eV
TRANSITION .468 HOMO - 1 --> LUMO + 2
TRANSITION .467 HOMO - 0 --> LUMO + 1
TRANSITION .040 HOMO - 0 --> LUMO + 0
STATE= 3 EIGENVALUE= 8.075 eV
TRANSITION .482 HOMO - 0 --> LUMO + 2
TRANSITION .481 HOMO - 1 --> LUMO + 1
STATE= 4 EIGENVALUE= 8.142 eV
TRANSITION .857 HOMO - 0 --> LUMO + 0
*** TD_OS| SIZE OF THE PROGRAM IS 144228/ 868124 kBYTES ***
LB:-------------------------------------------------------------
TD_OS_BERRY| dE= 7.73326 eV f= .00000
TD_OS_BERRY| x: -.00027 y: .00000 z: .00000
TD_OS_BERRY| dE= 8.07439 eV f= .00437
TD_OS_BERRY| x: -.10511 y: .00001 z: .00000
TD_OS_BERRY| dE= 8.07486 eV f= .00435
TD_OS_BERRY| x: .00001 y: .10490 z: -.00026
TD_OS_BERRY| dE= 8.14189 eV f= .00000
TD_OS_BERRY| x: .00165 y: .00000 z: .00000
LB:-------------------------------------------------------------
*** SPECTRA| SIZE OF THE PROGRAM IS 149688/ 868660 kBYTES ***
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
================================================================
BIG MEMORY ALLOCATIONS
SCR 4368061 CS 14096800
CSCR 1691616 PME 2114600
PSI 1167474 VR 1167474
CB 14096800 YF 1167474
SCR 3200587 XF 1167474
----------------------------------------------------------------
[PEAK NUMBER 108] PEAK MEMORY 46153273 = 369.2 MBytes
================================================================
****************************************************************
* *
* TIMING *
* *
****************************************************************
SUBROUTINE CALLS CPU TIME ELAPSED TIME
FWFFTN 2787 64.61 64.61
INVFFTN 2899 53.92 53.92
GCENER 27 40.60 40.60
FFT-G/S 22758 36.40 36.41
S_INVFFT 1204 22.49 22.49
VPSI 1276 17.81 17.81
FWFFT 238 9.72 9.72
S_FWFFT 396 9.14 9.14
N-FFTCOM 5686 7.78 7.78
INVFFT 212 6.86 6.86
FFTCOM 2050 5.77 5.77
FRIESNER 1 3.88 3.88
RHO1OFR 99 3.76 3.76
FNONLOC 1177 2.99 2.99
td_os_ 4 2.71 2.71
XCENER 28 2.43 2.43
VTDOFRHO1 99 2.26 2.26
RNLSM1 1177 2.20 2.20
VOFRHOB 28 1.90 1.90
LOADPA 1 1.42 1.42
ATRHO 1 1.28 1.28
GLOSUM 12799 1.16 1.16
ODIIS 25 1.04 1.04
OVLAP2 400 .95 .95
PHASE 450 .78 .78
GRADEN 28 .75 .75
EICALC 28 .72 .72
RHOOFR 28 .71 .71
----------------------------------------------------------------
TOTAL TIME 306.05 306.05
****************************************************************
CPU TIME : 0 HOURS 5 MINUTES 27.01 SECONDS
ELAPSED TIME : 0 HOURS 5 MINUTES 27.01 SECONDS
*** CPMD| SIZE OF THE PROGRAM IS 80780/ 795188 kBYTES ***
PROGRAM CPMD ENDED AT: Fri Nov 24 11:45:31 2006
================================================================
= COMMUNICATION TASK AVERAGE MESSAGE LENGTH NUMBER OF CALLS =
= SEND/RECEIVE 180658. BYTES 627. =
= BROADCAST 21162. BYTES 354. =
= GLOBAL SUMMATION 95. BYTES 14375. =
= GLOBAL MULTIPLICATION 0. BYTES 1. =
= ALL TO ALL COMM 2043334. BYTES 7784. =
= PERFORMANCE TOTAL TIME =
= SEND/RECEIVE 1710.877 MB/S .066 SEC =
= BROADCAST 301.753 MB/S .025 SEC =
= GLOBAL SUMMATION 2.168 MB/S 1.262 SEC =
= GLOBAL MULTIPLICATION .000 MB/S .001 SEC =
= ALL TO ALL COMM 1167.997 MB/S 13.618 SEC =
= SYNCHRONISATION .004 SEC =
================================================================
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