[CPMD-list] free isolated atom energiesB
Eduardo Ariel Menendez P
emenendez at macul.ciencias.uchile.cl
Fri Sep 17 01:14:47 CEST 2004
Hello everybody:
During last days I have been involved in generation and testing of
pseudopotentials for Cd and Te. After having performed the tests
available in the pseudopp generation package (Giannozzi's) and convert the
pseudopotentials to CPMD format, I find that the energies of the isolated
atoms do not coincide precisely. The greatest difference betwwen CPMD and
the atomic
package is for the Te 5p level, where I found a difference of nearly
0.7eV, while 0.01 difference for Te 5s. I have tried increasing the
cutoff and the lattice constant without improvement.
Hence, I decided to
use a database pseupotencial with the most common element on Earth: O.
Even so I have two problems
1) Using a supplied MT pseudopotential (O_MT_LDA.psp)
I have found .
EIGENVALUES(EV) AND OCCUPATION:
1 -23.9467297NC 2.000 2 -8.7260317NC 2.000
3 -8.7260316NC 2.000
CHEMICAL POTENTIAL = -8.7260316211 EV
The energies are not precise, compared wih available references:
http://physics.nist.gov/PhysRefData/DFTdata/Tables/08O.html
2s -0.871362 Ha= -23.70104 eV
2p -0.338381 Ha = -9.20 eV
And the output of the atomic pp generation package og Giannozzi
n l nl e(Ry) (eV)
1 0 1S( 2.00) -37.5178 -510.4594
2 0 2S( 2.00) -1.7424 -23.7069
2 1 2P( 4.00) -0.6766 -9.2055
E(2P)-E(2S)=14.50eV
CPMD: E(2P)-E(2S)=15.22eV.
Morevoer, if I calculate Kohn-Sham empty state energies I find
EIGENVALUES(EV) AND OCCUPATION:
1 -23.9412023 2.000 2 -10.3153247 2.000
3 -8.7206696 1.000 4 -8.7206695 1.000
5 -0.5820744 0.000
CHEMICAL POTENTIAL = -8.7206708302 EV
I would expect that the energies of the states 2,3 and 4 be equal, corresponding to the
three 2p levels. However, the state 2 has a differente. It is interesting that the
occupation factors of 3 and 4 are 1, even when I am using LDA and not LSD. I guess it may be
associated to the quasi-degeneracy.
Here is the input file of the last calculation
&CPMD
RESTART DENSITY
KOHN-SHAM ENERGIES
2
MAXSTEP
150
CENTER MOLECULE ON
&END
&DFT
NEWCODE
FUNCTIONAL LDA
LDA CORRELATION PZ
SLATER
0.666667
GC-CUTOFF
0.1E-07
&END
&SYSTEM
SYMMETRY
0
ANGSTROM
CELL
8.0 1.0 1.0 0 0 0
CUTOFF SPHERICAL
95.0
&END
&ATOMS
*O_MT_LDA.psp KLEINMAN-BYLANDER
LMAX=D LOC=D #Also tried with LOC=P and LOC=S
1
0.000000 0.000000 0.000000
&END
2) SECOND PROBLEM
The second test I did was using ultrasoft pp.
For example,
performing optimization of the wavefunction for one O in a box of 8 Angstroms, and then calculating the Khon-Sham energies I found striking diferences:
With this entry
&CPMD
RESTART DENSITY
KOHN-SHAM ENERGIES
0
output:
EIGENVALUES(EV) AND OCCUPATION:
1 -11.2781946 2.000 2 0.7058206 2.000
3 0.7065389NC 2.000
CHEMICAL POTENTIAL = 0.7065371502 EV
*********************************
With the same RESTART file and this input
&CPMD
RESTART DENSITY
KOHN-SHAM ENERGIES
2
y get this outpput:
EIGENVALUES(EV) AND OCCUPATION:
1 -11.2781946 2.000 2 -0.3815193 2.000
3 -0.2300328 2.000 4 0.7065208 0.000
5 0.7065390 0.000
CHEMICAL POTENTIAL = -0.2300326449 EV
First problem: The energies do not seem to be correct. Now the "P energy is terribly wrong
http://physics.nist.gov/PhysRefData/DFTdata/Tables/08O.html
2s -0.871362 Ha= -23.70104 eV
2p -0.338381 Ha = -9.20 eV
Also, the states 2,3,and 4 have all diferent energies.
Follow full input and output files with the USPP.
1) Optimization
&CPMD
INITIALIZE WAVEFUNCTION RANDOM
OPTIMIZE WAVEFUNCTION
MAXSTEP
150
CENTER MOLECULE ON
&END
&DFT
NEWCODE
FUNCTIONAL LDA
LDA CORRELATION PZ
SLATER
0.666667
GC-CUTOFF
0.1E-07
&END
&SYSTEM
SYMMETRY
0
ANGSTROM
CELL
8.0 1.0 1.0 0 0 0
CUTOFF SPHERICAL
55.0
&END
&ATOMS
*O_VDB_LDA.psp FORMATTED
LMAX=P LOC=P
1
0.000000 0.000000 0.000000
&END
2) KS orbitals. Only occ states
&CPMD
RESTART DENSITY
KOHN-SHAM ENERGIES
0
MAXSTEP
150
CENTER MOLECULE ON
&END
&DFT
NEWCODE
FUNCTIONAL LDA
LDA CORRELATION PZ
SLATER
0.666667
GC-CUTOFF
0.1E-07
&END
&SYSTEM
SYMMETRY
0
ANGSTROM
CELL
8.0 1.0 1.0 0 0 0
CUTOFF SPHERICAL
55.0
&END
&ATOMS
*O_VDB_LDA.psp FORMATTED
LMAX=D LOC=D
1
0.000000 0.000000 0.000000
&END
PROGRAM CPMD STARTED AT: Fri Sep 17 00:46:21 2004
****** ****** **** **** ******
******* ******* ********** *******
*** ** *** ** **** ** ** ***
** ** *** ** ** ** ** **
** ******* ** ** ** **
*** ****** ** ** ** ***
******* ** ** ** *******
****** ** ** ** ******
VERSION 3.9.1
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
*** Aug 13 2004 -- 13:52:08 ***
THE INPUT FILE IS: o.inp
THIS JOB RUNS ON:
THE CURRENT DIRECTORY IS:
/home/eariel/mycpmd/O
THE TEMPORARY DIRECTORY IS:
/home/eariel/mycpmd/O
THE PROCESS ID IS: 2530
THE JOB WAS SUBMITTED BY: eariel
SINGLE POINT DENSITY OPTIMIZATION
EXACT DIAGONALIZATION OF KOHN-SHAM MATRIX
PATH TO THE RESTART FILES: ./
RESTART WITH OLD DENSITY
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 1 STEPS
MAXIMUM NUMBER OF ITERATIONS FOR SC: 1 STEPS
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE ELECTRONIC DENSITY IN RESTART FILE
NUMBER OF DISTINCT RESTART FILES: 1
TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
TIME STEP FOR ELECTRONS: 5.0000
TIME STEP FOR IONS: 5.0000
CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-03
LANCZOS DIAGONALIZATION (KRYLOV SUBSPACE)
MAX. FRIESNER ITERATIONS 200
MAX. KRYLOV SUBSPACE 6
MAX. KRYLOV BLOCK SIZE FIXED LATER (WAITING FOR NSTATE)
MAX. BETA^2 1.0000E-08
ANDERSON MIXING PARAMETER: 2.0000E-01
BROYDEN MIXING PARAMETER [BROYMIX] 1.5000E-01
BROYDEN CUTOFF [ECUTBROY] EQUAL TO THE DENSITY CUTOFF
BROYDEN MIXING STARTS [NFRBROY] AFTER 0 STEPS
BROYDEN MIXING RESET [IBRESET] AFTER 8 STEPS
BROYDEN MIXING W02 1.0000E-02
ALEXANDER MIXING: 0.9000
SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
NUMBER OF SPLINE POINTS: 5000
EXCHANGE CORRELATION FUNCTIONALS
LDA EXCHANGE: SLATER (ALPHA = 0.66667)
LDA CORRELATION: PERDEW & ZUNGER
[J.P. PERDEW AND A ZUNGER, PRB 23 5048 (1981)]
*** DETSP| THE NEW SIZE OF THE PROGRAM IS 1940/ 22060 kBYTES ***
>>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<<
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 O 7.558904 7.558904 7.558904 3
****************************************************************
NUMBER OF STATES: 3
NUMBER OF ELECTRONS: 6.00000
CHARGE: 0.00000
ELECTRON TEMPERATURE(KELVIN): 0.00000
OCCUPATION
2.0 2.0 2.0
LANCZOS DIAGONALIZATION (KRYLOV SUBSPACE)
MAX. KRYLOV BLOCK SIZE 3
============================================================
| pseudopotential report: version 7.3.4 date 6-12-2003 |
------------------------------------------------------------
| oxygen ceperley-alder exchange-corr |
| z = 8.00 zv = 6.00 exfact = 0.00000 |
| etot = -31.51046 |
| index orbital occupation energy |
| 1 200 2.00 -1.74 |
| 2 210 4.00 -0.68 |
| keyps = 3 ifpcor = 0 |
| rinner = 0.80 for L= 1 |
| rinner = 0.80 for L= 2 |
| rinner = 0.80 for L= 3 |
| new generation scheme: |
| nbeta = 4 kkbeta = 507 rcloc = 1.0000 |
| ibeta l epsilon rcut iptype |
| 1 0 -1.74 1.10 2 |
| 2 0 -0.20 1.10 2 |
| 3 1 -0.80 1.10 2 |
| 4 1 0.20 1.10 2 |
| npf = 8 ptryc = 10.000 |
| lloc = 2 eloc = 0.000 |
| ifqopt = 2 nqf = 8 qtryc = 10.000 |
| all electron calculation used schroedinger equation |
| ************logarithmic mesh************ |
============================================================
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* O 15.9994 1.2000 NO VANDERBILT *
****************************************************************
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
NUMBER OF CPUS PER TASK 1
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
*** RGGEN| THE NEW SIZE OF THE PROGRAM IS 8656/ 36592 kBYTES ***
************************** SUPERCELL ***************************
THIS IS AN ISOLATED SYSTEM CALCULATION
POISSON EQUATION SOLVER : HOCKNEY
COULOMB SMOOTHING RADIUS : 1.080
SYMMETRY: SIMPLE CUBIC
LATTICE CONSTANT(a.u.): 15.11781
CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000
VOLUME(OMEGA IN BOHR^3): 3455.14651
LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000
LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000
LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178
RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000
RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000
RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661
REAL SPACE MESH: 72 72 72
WAVEFUNCTION CUTOFF(RYDBERG): 55.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 220.00000
NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 11924
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 95160
NUMBER OF PLANE WAVES FOR BROYDEN MIXING: 95160
****************************************************************
*** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 19336/ 48876 kBYTES ***
*** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 30400/ 50196 kBYTES ***
*** CLUSTER| THE NEW SIZE OF THE PROGRAM IS 34304/ 53980 kBYTES ***
GENERATE ATOMIC BASIS SET
O SLATER ORBITALS
2S ALPHA= 2.2458 OCCUPATION= 2.00
2P ALPHA= 2.2266 OCCUPATION= 4.00
INITIALIZATION TIME: 13.06 SECONDS
*** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 34520/ 60124 kBYTES ***
RV30| WARNING! NO DENSITY INFORMATION
RESTART INFORMATION READ ON FILE ./RESTART
*** PHFAC| THE NEW SIZE OF THE PROGRAM IS 34780/ 89428 kBYTES ***
*** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 34984/ 90924 kBYTES ***
ATRHO| CHARGE(R-SPACE): 6.000000 (G-SPACE): 6.000000
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 O 7.558904 7.558904 7.558904
****************************************************************
!! WARNING FROM DETDOF: WHY IS GLIB LESS THAN UNITY !!
!! WARNING FROM DETDOF: NOW IT IS SET EQUAL TO UNITY !!
DEGREES OF FREEDOM FOR SYSTEM: 1
CPU TIME FOR WAVEFUNCTION INITIALIZATION: 3.44 SECONDS
*** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 64920/ 89564 kBYTES ***
EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.32
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.561E-01 4.184E-02 6.00 1.58
2 0 1.562E-01 8.824E-03 5.00 1.57
3 0 6.681E-02 2.637E-03 5.00 1.58
4 0 5.009E-02 8.258E-04 5.00 1.57
5 0 2.734E-02 2.903E-04 5.00 1.58
6 0 2.382E-02 1.033E-04 5.00 1.57
7 0 1.440E-02 3.971E-05 5.00 1.58
8 0 1.340E-02 1.528E-05 5.00 1.57
9 0 8.514E-03 4.825E-06 5.00 1.58
10 0 8.230E-03 2.850E-06 5.00 1.57
11 0 5.415E-03 1.034E-06 5.00 1.57
12 0 5.390E-03 6.196E-07 5.00 1.57
13 0 3.644E-03 2.334E-07 5.00 1.58
14 0 3.711E-03 1.416E-07 5.00 1.57
15 0 2.561E-03 5.407E-08 5.00 1.57
16 0 2.654E-03 3.308E-08 5.00 1.58
17 0 1.859E-03 1.274E-08 5.00 1.57
18 1 1.950E-03 9.159E-09 4.00 1.13
19 1 1.380E-03 9.159E-09 3.33 0.82
20 1 1.459E-03 9.159E-09 3.33 0.83
21 1 1.039E-03 9.159E-09 3.33 0.83
22 1 1.104E-03 9.159E-09 3.33 0.82
23 1 7.904E-04 9.159E-09 3.33 0.83
24 1 8.425E-04 9.159E-09 3.33 0.82
25 1 6.047E-04 9.159E-09 3.33 0.83
26 1 6.459E-04 9.159E-09 3.33 0.83
27 1 4.644E-04 9.159E-09 3.33 0.82
28 1 4.966E-04 9.159E-09 3.33 0.83
29 1 3.574E-04 9.159E-09 3.33 0.83
30 1 3.824E-04 9.159E-09 3.33 0.82
31 1 2.754E-04 9.159E-09 3.33 0.83
32 1 2.948E-04 9.159E-09 3.33 0.83
33 1 2.124E-04 9.159E-09 3.33 0.82
34 1 2.274E-04 9.159E-09 3.33 0.83
35 1 1.639E-04 9.159E-09 3.33 0.82
36 1 1.755E-04 9.159E-09 3.33 0.83
37 1 1.265E-04 9.159E-09 3.33 0.83
38 1 1.354E-04 9.159E-09 3.33 0.82
39 1 9.763E-05 9.159E-09 3.33 0.83
40 1 1.045E-04 9.159E-09 3.33 0.83
41 1 7.535E-05 9.159E-09 3.33 0.82
42 1 8.067E-05 9.159E-09 3.33 0.83
43 1 5.816E-05 9.159E-09 3.33 0.82
44 1 6.227E-05 9.159E-09 3.33 0.83
45 1 4.489E-05 9.159E-09 3.33 0.83
46 1 4.806E-05 9.159E-09 3.33 0.82
47 1 3.465E-05 9.159E-09 3.33 0.83
48 1 3.709E-05 9.159E-09 3.33 0.82
49 1 2.675E-05 9.159E-09 3.33 0.82
50 1 2.863E-05 9.159E-09 3.33 0.83
51 1 2.064E-05 9.159E-09 3.33 0.82
52 1 2.210E-05 9.159E-09 3.33 0.83
53 1 1.593E-05 9.159E-09 3.33 0.83
54 1 1.706E-05 9.159E-09 3.33 0.82
55 1 1.230E-05 9.159E-09 3.33 0.83
56 1 1.317E-05 9.159E-09 3.33 0.82
57 1 9.494E-06 9.159E-09 3.33 0.83
58 1 1.016E-05 9.159E-09 3.33 0.83
59 1 7.329E-06 9.159E-09 3.33 0.82
60 1 7.844E-06 9.159E-09 3.33 0.82
61 1 5.657E-06 9.159E-09 3.33 0.83
62 1 6.055E-06 9.159E-09 3.33 0.82
63 1 4.367E-06 9.159E-09 3.33 0.83
64 1 4.674E-06 9.159E-09 3.33 0.83
65 1 3.371E-06 9.159E-09 3.33 0.82
66 1 3.609E-06 9.159E-09 3.33 0.82
67 1 2.603E-06 9.159E-09 3.33 0.82
68 1 2.786E-06 9.159E-09 3.33 0.83
69 1 2.010E-06 9.159E-09 3.33 0.83
70 1 2.151E-06 9.159E-09 3.33 0.82
71 1 1.552E-06 9.159E-09 3.33 0.83
72 1 1.661E-06 9.159E-09 3.33 0.82
73 1 1.198E-06 9.159E-09 3.33 0.83
74 1 1.283E-06 9.159E-09 3.33 0.83
75 1 9.256E-07 9.159E-09 3.33 0.83
76 1 9.910E-07 9.159E-09 3.33 0.82
77 1 7.151E-07 9.159E-09 3.33 0.83
78 1 7.657E-07 9.159E-09 3.33 0.82
79 1 5.526E-07 9.159E-09 3.33 0.83
80 1 5.919E-07 9.159E-09 3.33 0.82
81 1 4.273E-07 9.159E-09 3.33 0.83
82 1 4.578E-07 9.159E-09 3.33 0.82
83 1 3.307E-07 9.159E-09 3.33 0.82
84 1 3.544E-07 9.159E-09 3.33 0.83
85 1 2.561E-07 9.159E-09 3.33 0.82
86 1 2.748E-07 9.159E-09 3.33 0.83
87 1 1.987E-07 9.159E-09 3.33 0.83
88 1 2.134E-07 9.159E-09 3.33 0.82
89 1 1.545E-07 9.159E-09 3.33 0.83
90 1 1.662E-07 9.159E-09 3.33 0.83
91 1 1.205E-07 9.159E-09 3.33 0.82
92 1 1.299E-07 9.159E-09 3.33 0.83
93 1 9.449E-08 9.159E-09 3.33 0.82
94 1 1.021E-07 9.159E-09 3.33 0.83
95 1 7.456E-08 9.159E-09 3.33 0.83
96 1 8.096E-08 9.159E-09 3.33 0.82
97 1 5.940E-08 9.159E-09 3.33 0.83
98 1 6.490E-08 9.159E-09 3.33 0.83
99 1 4.796E-08 9.159E-09 3.33 0.82
100 1 5.283E-08 9.159E-09 3.33 0.83
101 1 3.942E-08 9.159E-09 3.33 0.82
102 1 4.391E-08 9.159E-09 3.33 0.83
103 1 3.317E-08 9.159E-09 3.33 0.83
104 1 3.747E-08 9.159E-09 3.33 0.82
105 1 2.874E-08 9.159E-09 3.33 0.83
106 1 3.302E-08 9.159E-09 3.33 0.83
107 2 2.578E-08 9.159E-09 2.33 0.78
108 2 3.019E-08 9.159E-09 1.67 0.75
109 2 2.403E-08 9.159E-09 1.67 0.75
110 2 2.871E-08 9.159E-09 1.67 0.75
111 2 2.330E-08 9.159E-09 1.67 0.75
112 2 2.838E-08 9.159E-09 1.67 0.76
113 2 2.345E-08 9.159E-09 1.67 0.75
114 2 2.906E-08 9.159E-09 1.67 0.75
115 2 2.439E-08 9.159E-09 1.67 0.75
116 2 3.066E-08 9.159E-09 1.67 0.75
117 2 2.606E-08 9.159E-09 1.67 0.75
118 2 3.313E-08 9.159E-09 1.67 0.75
119 2 2.843E-08 9.159E-09 1.67 0.75
120 2 3.644E-08 9.159E-09 1.67 0.76
121 2 3.149E-08 9.159E-09 1.67 0.75
122 2 4.062E-08 9.159E-09 1.67 0.75
123 2 3.527E-08 9.159E-09 1.67 0.75
124 2 4.569E-08 9.159E-09 1.67 0.75
125 2 3.981E-08 9.159E-09 1.67 0.75
126 2 5.172E-08 9.159E-09 1.67 0.75
127 2 4.518E-08 9.159E-09 1.67 0.75
128 2 5.880E-08 9.159E-09 1.67 0.76
129 2 5.145E-08 9.159E-09 1.67 0.75
130 2 6.705E-08 9.159E-09 1.67 0.75
131 2 5.873E-08 9.159E-09 1.67 0.75
132 2 7.660E-08 9.159E-09 1.67 0.75
133 2 6.715E-08 9.159E-09 1.67 0.75
134 2 8.763E-08 9.159E-09 1.67 0.75
135 2 7.685E-08 9.159E-09 1.67 0.75
136 2 1.003E-07 9.159E-09 1.67 0.74
137 2 8.803E-08 9.159E-09 1.67 0.76
138 2 1.150E-07 9.159E-09 1.67 0.75
139 2 1.009E-07 9.159E-09 1.67 0.75
140 2 1.317E-07 9.159E-09 1.67 0.75
141 2 1.156E-07 9.159E-09 1.67 0.75
142 2 1.510E-07 9.159E-09 1.67 0.75
143 2 1.326E-07 9.159E-09 1.67 0.75
144 2 1.732E-07 9.159E-09 1.67 0.75
145 2 1.520E-07 9.159E-09 1.67 0.74
146 2 1.986E-07 9.159E-09 1.67 0.75
147 2 1.743E-07 9.159E-09 1.67 0.75
148 2 2.277E-07 9.159E-09 1.67 0.75
149 2 1.999E-07 9.159E-09 1.67 0.75
150 2 2.611E-07 9.159E-09 1.67 0.75
151 2 2.293E-07 9.159E-09 1.67 0.75
152 2 2.995E-07 9.159E-09 1.67 0.75
153 2 2.629E-07 9.159E-09 1.67 0.75
154 2 3.434E-07 9.159E-09 1.67 0.75
155 2 3.015E-07 9.159E-09 1.67 0.75
156 2 3.939E-07 9.159E-09 1.67 0.75
157 2 3.458E-07 9.159E-09 1.67 0.75
158 2 4.517E-07 9.159E-09 1.67 0.75
159 2 3.966E-07 9.159E-09 1.67 0.75
160 2 5.181E-07 9.159E-09 1.67 0.75
161 2 4.549E-07 9.159E-09 1.67 0.75
162 2 5.941E-07 9.159E-09 1.67 0.75
163 2 5.217E-07 9.159E-09 1.67 0.75
164 2 6.814E-07 9.159E-09 1.67 0.75
165 2 5.983E-07 9.159E-09 1.67 0.75
166 2 7.815E-07 9.159E-09 1.67 0.75
167 2 6.862E-07 9.159E-09 1.67 0.75
168 2 8.963E-07 9.159E-09 1.67 0.75
169 2 7.870E-07 9.159E-09 1.67 0.75
170 2 1.028E-06 9.159E-09 1.67 0.75
171 2 9.026E-07 9.159E-09 1.67 0.75
172 2 1.179E-06 9.159E-09 1.67 0.75
173 2 1.035E-06 9.159E-09 1.67 0.75
174 2 1.352E-06 9.159E-09 1.67 0.76
175 2 1.187E-06 9.159E-09 1.67 0.75
176 2 1.551E-06 9.159E-09 1.67 0.75
177 2 1.362E-06 9.159E-09 1.67 0.75
178 2 1.778E-06 9.159E-09 1.67 0.75
179 2 1.562E-06 9.159E-09 1.67 0.75
180 2 2.039E-06 9.159E-09 1.67 0.75
181 2 1.791E-06 9.159E-09 1.67 0.75
182 2 2.339E-06 9.159E-09 1.67 0.76
183 2 2.054E-06 9.159E-09 1.67 0.74
184 2 2.682E-06 9.159E-09 1.67 0.74
185 2 2.356E-06 9.159E-09 1.67 0.75
186 2 3.076E-06 9.159E-09 1.67 0.75
187 2 2.701E-06 9.159E-09 1.67 0.75
188 2 3.528E-06 9.159E-09 1.67 0.74
189 2 3.098E-06 9.159E-09 1.67 0.75
190 2 4.046E-06 9.159E-09 1.67 0.75
191 2 3.553E-06 9.159E-09 1.67 0.75
192 2 4.639E-06 9.159E-09 1.67 0.75
193 2 4.074E-06 9.159E-09 1.67 0.75
194 2 5.320E-06 9.159E-09 1.67 0.75
195 2 4.672E-06 9.159E-09 1.67 0.74
196 2 6.101E-06 9.159E-09 1.67 0.75
197 2 5.358E-06 9.159E-09 1.67 0.75
198 2 6.996E-06 9.159E-09 1.67 0.76
199 2 6.144E-06 9.159E-09 1.67 0.75
200 2 8.023E-06 9.159E-09 1.67 0.75
EIGENVALUES(EV) AND OCCUPATION:
1 -11.2781946 2.000 2 0.7058206 2.000
3 0.7065389NC 2.000
CHEMICAL POTENTIAL = 0.7065371502 EV
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 6.049092
IN R-SPACE = 6.049092
VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM)
ATOM TYPE NR. OF ATOMS CHARGE
O 1 0.049
(B+E2+X-V) TOTAL ENERGY = -16.81175790 A.U.
(B) BAND ENERGY = -0.72510914 A.U.
(E2=I-H-S+R) ELECTROSTATIC ENERGY = -17.33584728 A.U.
(S) ESELF = 11.96826841 A.U.
(R) ESR = 0.00000000 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -3.99099801 A.U.
(V) EXCHANGE-CORRELATION POTEN. = -5.24019667 A.U.
==------------------------------------------------------------==
== NFI= 1 ETOT= -16.811758 TCPU= 173.96 ==
== DRHOMAX= 1.407E-01 DETOT= 0.000E+00 THL= 0.000E+00 ==
==------------------------------------------------------------==
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
*** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 75640/ 95644 kBYTES ***
****************************************************************
* *
* FINAL RESULTS *
* *
****************************************************************
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 O 7.558904 7.558904 7.558904
****************************************************************
EIGENVALUES(EV) AND OCCUPATION:
1 -11.2781946 2.000 2 0.7058206 2.000
3 0.7065389NC 2.000
CHEMICAL POTENTIAL = 0.7065371502 EV
****************************************************************
ELECTRONIC GRADIENT:
MAX. COMPONENT = 1.40719E-01 NORM = 6.04874E+00
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 6.049092
IN R-SPACE = 6.049092
VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM)
ATOM TYPE NR. OF ATOMS CHARGE
O 1 0.049
(B+E2+X-V) TOTAL ENERGY = -16.81175790 A.U.
(B) BAND ENERGY = -0.72510914 A.U.
(E2=I-H-S+R) ELECTROSTATIC ENERGY = -17.33584728 A.U.
(S) ESELF = 11.96826841 A.U.
(R) ESR = 0.00000000 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -3.99099801 A.U.
(V) EXCHANGE-CORRELATION POTEN. = -5.24019667 A.U.
****************************************************************
================================================================
BIG MEMORY ALLOCATIONS
SCR 1576657 PSI 1556068
QRL 903600 YLMB 856440
YF 778034 XF 778034
SCR 613400 PME 429264
RHOE 389017 HGPOT 389017
----------------------------------------------------------------
[PEAK NUMBER 92] PEAK MEMORY 9571930 = 76.6 MBytes
================================================================
****************************************************************
* *
* TIMING *
* *
****************************************************************
SUBROUTINE CALLS CPU TIME ELAPSED TIME
FFT-G/S 4372 39.07 38.96
VPSI 1002 37.95 38.13
S_FWFFT 1091 37.65 37.75
S_INVFFT 1095 36.25 38.53
QINIT 1 10.51 10.51
FNONLOC 1002 8.31 8.30
SPSI 1001 5.24 5.17
RNLSM1 1006 3.48 3.46
FRIESNER 1 2.61 2.65
VDBINIT 1 1.54 1.54
RHOV 2 1.08 1.09
HIP 2 1.06 1.08
NEWD 2 1.01 1.01
HPSI 1001 0.80 0.80
ATRHO 1 0.62 0.63
HOCKNEY 1 0.60 0.63
FWFFT 8 0.47 0.46
----------------------------------------------------------------
TOTAL TIME 188.25 190.71
****************************************************************
CPU TIME : 0 HOURS 3 MINUTES 10.52 SECONDS
ELAPSED TIME : 0 HOURS 3 MINUTES 13.71 SECONDS
PROGRAM CPMD ENDED AT: Fri Sep 17 00:49:35 2004
3) KS energies with empty states
&CPMD
RESTART DENSITY
KOHN-SHAM ENERGIES
2
MAXSTEP
150
CENTER MOLECULE ON
&END
&DFT
NEWCODE
FUNCTIONAL LDA
LDA CORRELATION PZ
SLATER
0.666667
GC-CUTOFF
0.1E-07
&END
&SYSTEM
SYMMETRY
0
ANGSTROM
CELL
8.0 1.0 1.0 0 0 0
CUTOFF SPHERICAL
55.0
&END
&ATOMS
*O_VDB_LDA.psp FORMATTED
LMAX=D LOC=D
1
0.000000 0.000000 0.000000
&END
PROGRAM CPMD STARTED AT: Fri Sep 17 00:51:40 2004
****** ****** **** **** ******
******* ******* ********** *******
*** ** *** ** **** ** ** ***
** ** *** ** ** ** ** **
** ******* ** ** ** **
*** ****** ** ** ** ***
******* ** ** ** *******
****** ** ** ** ******
VERSION 3.9.1
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
*** Aug 13 2004 -- 13:52:08 ***
THE INPUT FILE IS: o.inp-ks
THIS JOB RUNS ON:
THE CURRENT DIRECTORY IS:
/home/eariel/mycpmd/O
THE TEMPORARY DIRECTORY IS:
/home/eariel/mycpmd/O
THE PROCESS ID IS: 2546
THE JOB WAS SUBMITTED BY: eariel
SINGLE POINT DENSITY OPTIMIZATION
EXACT DIAGONALIZATION OF KOHN-SHAM MATRIX
PATH TO THE RESTART FILES: ./
RESTART WITH OLD DENSITY
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 1 STEPS
MAXIMUM NUMBER OF ITERATIONS FOR SC: 1 STEPS
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE ELECTRONIC DENSITY IN RESTART FILE
NUMBER OF DISTINCT RESTART FILES: 1
TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
TIME STEP FOR ELECTRONS: 5.0000
TIME STEP FOR IONS: 5.0000
CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-03
LANCZOS DIAGONALIZATION (KRYLOV SUBSPACE)
MAX. FRIESNER ITERATIONS 200
MAX. KRYLOV SUBSPACE 6
MAX. KRYLOV BLOCK SIZE FIXED LATER (WAITING FOR NSTATE)
MAX. BETA^2 1.0000E-08
ANDERSON MIXING PARAMETER: 2.0000E-01
BROYDEN MIXING PARAMETER [BROYMIX] 1.5000E-01
BROYDEN CUTOFF [ECUTBROY] EQUAL TO THE DENSITY CUTOFF
BROYDEN MIXING STARTS [NFRBROY] AFTER 0 STEPS
BROYDEN MIXING RESET [IBRESET] AFTER 8 STEPS
BROYDEN MIXING W02 1.0000E-02
ALEXANDER MIXING: 0.9000
SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
NUMBER OF SPLINE POINTS: 5000
EXCHANGE CORRELATION FUNCTIONALS
LDA EXCHANGE: SLATER (ALPHA = 0.66667)
LDA CORRELATION: PERDEW & ZUNGER
[J.P. PERDEW AND A ZUNGER, PRB 23 5048 (1981)]
*** DETSP| THE NEW SIZE OF THE PROGRAM IS 1940/ 22060 kBYTES ***
>>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<<
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 O 7.558904 7.558904 7.558904 3
****************************************************************
NUMBER OF STATES: 5
NUMBER OF ELECTRONS: 6.00000
CHARGE: 0.00000
ELECTRON TEMPERATURE(KELVIN): 0.00000
OCCUPATION
2.0 2.0 2.0 0.0 0.0
LANCZOS DIAGONALIZATION (KRYLOV SUBSPACE)
MAX. KRYLOV BLOCK SIZE 5
============================================================
| pseudopotential report: version 7.3.4 date 6-12-2003 |
------------------------------------------------------------
| oxygen ceperley-alder exchange-corr |
| z = 8.00 zv = 6.00 exfact = 0.00000 |
| etot = -31.51046 |
| index orbital occupation energy |
| 1 200 2.00 -1.74 |
| 2 210 4.00 -0.68 |
| keyps = 3 ifpcor = 0 |
| rinner = 0.80 for L= 1 |
| rinner = 0.80 for L= 2 |
| rinner = 0.80 for L= 3 |
| new generation scheme: |
| nbeta = 4 kkbeta = 507 rcloc = 1.0000 |
| ibeta l epsilon rcut iptype |
| 1 0 -1.74 1.10 2 |
| 2 0 -0.20 1.10 2 |
| 3 1 -0.80 1.10 2 |
| 4 1 0.20 1.10 2 |
| npf = 8 ptryc = 10.000 |
| lloc = 2 eloc = 0.000 |
| ifqopt = 2 nqf = 8 qtryc = 10.000 |
| all electron calculation used schroedinger equation |
| ************logarithmic mesh************ |
============================================================
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* O 15.9994 1.2000 NO VANDERBILT *
****************************************************************
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
NUMBER OF CPUS PER TASK 1
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
*** RGGEN| THE NEW SIZE OF THE PROGRAM IS 8656/ 36592 kBYTES ***
************************** SUPERCELL ***************************
THIS IS AN ISOLATED SYSTEM CALCULATION
POISSON EQUATION SOLVER : HOCKNEY
COULOMB SMOOTHING RADIUS : 1.080
SYMMETRY: SIMPLE CUBIC
LATTICE CONSTANT(a.u.): 15.11781
CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000
VOLUME(OMEGA IN BOHR^3): 3455.14651
LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000
LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000
LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178
RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000
RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000
RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661
REAL SPACE MESH: 72 72 72
WAVEFUNCTION CUTOFF(RYDBERG): 55.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 220.00000
NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 11924
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 95160
NUMBER OF PLANE WAVES FOR BROYDEN MIXING: 95160
****************************************************************
*** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 19336/ 48876 kBYTES ***
*** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 30400/ 50196 kBYTES ***
*** CLUSTER| THE NEW SIZE OF THE PROGRAM IS 34304/ 53980 kBYTES ***
GENERATE ATOMIC BASIS SET
O SLATER ORBITALS
2S ALPHA= 2.2458 OCCUPATION= 2.00
2P ALPHA= 2.2266 OCCUPATION= 4.00
INITIALIZATION TIME: 13.06 SECONDS
*** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 34520/ 63288 kBYTES ***
RV30! NUMBER OF STATES HAS CHANGED 3 5
RV30| WARNING! NO DENSITY INFORMATION
RESTART INFORMATION READ ON FILE ./RESTART
*** PHFAC| THE NEW SIZE OF THE PROGRAM IS 34780/ 92592 kBYTES ***
*** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 34984/ 94088 kBYTES ***
ATRHO| WARNING! THE NUMBER OF GENERATED ATOMIC STATE (4)
ATRHO| WARNING! IS LESS THAN THE NUMBER OF STATE (5)
ATRHO| WARNING! 1 STATES ARE EQUAL TO ZERO
ATRHO| USE SECTION BASIS TO SPECIFY ATOMIC BASIS
ATRHO| CHARGE(R-SPACE): 6.000000 (G-SPACE): 6.000000
ATOMWF| WARNING! RANDOMIZATION OF 1 STATES
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 O 7.558904 7.558904 7.558904
****************************************************************
!! WARNING FROM DETDOF: WHY IS GLIB LESS THAN UNITY !!
!! WARNING FROM DETDOF: NOW IT IS SET EQUAL TO UNITY !!
DEGREES OF FREEDOM FOR SYSTEM: 1
CPU TIME FOR WAVEFUNCTION INITIALIZATION: 3.41 SECONDS
*** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 65308/ 92728 kBYTES ***
EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.49
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.561E-01 4.181E-02 6.00 2.38
2 0 1.563E-01 5.488E-03 5.00 2.39
3 0 6.679E-02 2.159E-03 5.00 2.40
4 0 5.013E-02 7.902E-04 5.00 2.39
5 0 2.733E-02 3.050E-04 5.00 2.40
6 0 2.384E-02 9.732E-05 5.00 2.40
7 0 1.440E-02 3.847E-05 5.00 2.39
8 0 1.341E-02 1.197E-05 5.00 2.39
9 0 8.518E-03 5.429E-06 5.00 2.40
10 0 8.238E-03 1.632E-06 5.00 2.39
11 0 5.415E-03 8.208E-07 5.00 2.40
12 0 5.396E-03 2.484E-07 5.00 2.39
13 0 3.645E-03 1.290E-07 5.00 2.40
14 0 3.716E-03 3.949E-08 5.00 2.39
15 0 2.562E-03 2.070E-08 5.00 2.39
16 1 2.657E-03 8.884E-09 4.40 1.96
17 1 1.860E-03 8.884E-09 4.00 1.65
18 1 1.952E-03 8.884E-09 4.00 1.66
19 1 1.380E-03 8.884E-09 4.00 1.65
20 1 1.460E-03 8.884E-09 4.00 1.65
21 1 1.040E-03 8.884E-09 4.00 1.66
22 1 1.106E-03 8.884E-09 4.00 1.65
23 1 7.907E-04 8.884E-09 4.00 1.65
24 1 8.436E-04 8.884E-09 4.00 1.65
25 1 6.049E-04 8.884E-09 4.00 1.66
26 1 6.467E-04 8.884E-09 4.00 1.65
27 1 4.645E-04 8.884E-09 4.00 1.65
28 1 4.972E-04 8.884E-09 4.00 1.65
29 1 3.575E-04 8.884E-09 4.00 1.66
30 1 3.830E-04 8.884E-09 4.00 1.65
31 1 2.755E-04 8.884E-09 4.00 1.65
32 1 2.953E-04 8.884E-09 4.00 1.66
33 1 2.125E-04 8.884E-09 4.00 1.65
34 1 2.278E-04 8.884E-09 4.00 1.65
35 1 1.640E-04 8.884E-09 4.00 1.65
36 1 1.758E-04 8.884E-09 4.00 1.66
37 1 1.265E-04 8.884E-09 4.00 1.65
38 1 1.356E-04 8.884E-09 4.00 1.65
39 1 9.766E-05 8.884E-09 4.00 1.65
40 1 1.047E-04 8.884E-09 4.00 1.66
41 1 7.538E-05 8.884E-09 4.00 1.65
42 1 8.081E-05 8.884E-09 4.00 1.65
43 1 5.818E-05 8.884E-09 4.00 1.66
44 1 6.237E-05 8.884E-09 4.00 1.65
45 1 4.491E-05 8.884E-09 4.00 1.65
46 1 4.814E-05 8.884E-09 4.00 1.65
47 1 3.466E-05 8.884E-09 4.00 1.66
48 1 3.716E-05 8.884E-09 4.00 1.65
49 1 2.675E-05 8.884E-09 4.00 1.65
50 2 2.868E-05 8.884E-09 3.80 1.64
51 2 2.065E-05 8.884E-09 3.00 1.58
52 2 2.214E-05 8.884E-09 3.00 1.57
53 2 1.594E-05 8.884E-09 3.00 1.57
54 2 1.709E-05 8.884E-09 3.00 1.58
55 2 1.230E-05 8.884E-09 3.00 1.57
56 2 1.319E-05 8.884E-09 3.00 1.57
57 2 9.497E-06 8.884E-09 3.00 1.57
58 2 1.018E-05 8.884E-09 3.00 1.58
59 2 7.330E-06 8.884E-09 3.00 1.57
60 2 7.860E-06 8.884E-09 3.00 1.58
61 2 5.658E-06 8.884E-09 3.00 1.57
62 2 6.067E-06 8.884E-09 3.00 1.58
63 2 4.368E-06 8.884E-09 3.00 1.57
64 2 4.684E-06 8.884E-09 3.00 1.58
65 2 3.372E-06 8.884E-09 3.00 1.57
66 2 3.616E-06 8.884E-09 3.00 1.57
67 2 2.603E-06 8.884E-09 3.00 1.57
68 2 2.791E-06 8.884E-09 3.00 1.57
69 2 2.009E-06 8.884E-09 3.00 1.58
70 2 2.155E-06 8.884E-09 3.00 1.57
71 2 1.551E-06 8.884E-09 3.00 1.57
72 2 1.664E-06 8.884E-09 3.00 1.57
73 2 1.198E-06 8.884E-09 3.00 1.58
74 2 1.284E-06 8.884E-09 3.00 1.57
75 2 9.245E-07 8.884E-09 3.00 1.58
76 3 9.915E-07 8.884E-09 2.40 1.13
77 3 7.137E-07 8.884E-09 2.00 0.83
78 3 7.655E-07 8.884E-09 2.00 0.84
79 3 5.511E-07 8.884E-09 2.00 0.83
80 3 5.910E-07 8.884E-09 2.00 0.83
81 3 4.254E-07 8.884E-09 2.00 0.83
82 3 4.563E-07 8.884E-09 2.00 0.83
83 3 3.285E-07 8.884E-09 2.00 0.84
84 3 3.523E-07 8.884E-09 2.00 0.83
85 3 2.536E-07 8.884E-09 2.00 0.83
86 3 2.721E-07 8.884E-09 2.00 0.84
87 3 1.958E-07 8.884E-09 2.00 0.83
88 3 2.101E-07 8.884E-09 2.00 0.83
89 3 1.512E-07 8.884E-09 2.00 0.84
90 3 1.622E-07 8.884E-09 2.00 0.83
91 3 1.167E-07 8.884E-09 2.00 0.84
92 3 1.252E-07 8.884E-09 2.00 0.83
93 3 9.014E-08 8.884E-09 2.00 0.83
94 3 9.671E-08 8.884E-09 2.00 0.84
95 3 6.960E-08 8.884E-09 2.00 0.83
96 3 7.468E-08 8.884E-09 2.00 0.84
97 3 5.374E-08 8.884E-09 2.00 0.83
98 3 5.766E-08 8.884E-09 2.00 0.83
99 3 4.150E-08 8.884E-09 2.00 0.84
100 3 4.453E-08 8.884E-09 2.00 0.83
101 3 3.204E-08 8.884E-09 2.00 0.83
102 3 3.439E-08 8.884E-09 2.00 0.84
103 3 2.474E-08 8.884E-09 2.00 0.84
104 3 2.655E-08 8.884E-09 2.00 0.83
105 3 1.911E-08 8.884E-09 2.00 0.83
106 3 2.050E-08 8.884E-09 2.00 0.83
107 5 9.530E-09 8.884E-09 0.80 0.35
EIGENVALUES(EV) AND OCCUPATION:
1 -11.2781946 2.000 2 -0.3815193 2.000
3 -0.2300328 2.000 4 0.7065208 0.000
5 0.7065390 0.000
CHEMICAL POTENTIAL = -0.2300326449 EV
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 6.034344
IN R-SPACE = 6.034344
VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM)
ATOM TYPE NR. OF ATOMS CHARGE
O 1 0.034
(B+E2+X-V) TOTAL ENERGY = -16.96050918 A.U.
(B) BAND ENERGY = -0.87386055 A.U.
(E2=I-H-S+R) ELECTROSTATIC ENERGY = -17.33584728 A.U.
(S) ESELF = 11.96826841 A.U.
(R) ESR = 0.00000000 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -3.99099801 A.U.
(V) EXCHANGE-CORRELATION POTEN. = -5.24019667 A.U.
==------------------------------------------------------------==
== NFI= 1 ETOT= -16.960509 TCPU= 162.84 ==
== DRHOMAX= 1.439E-01 DETOT= 0.000E+00 THL= 0.000E+00 ==
==------------------------------------------------------------==
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
*** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 78992/ 98804 kBYTES ***
****************************************************************
* *
* FINAL RESULTS *
* *
****************************************************************
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 O 7.558904 7.558904 7.558904
****************************************************************
EIGENVALUES(EV) AND OCCUPATION:
1 -11.2781946 2.000 2 -0.3815193 2.000
3 -0.2300328 2.000 4 0.7065208 0.000
5 0.7065390 0.000
CHEMICAL POTENTIAL = -0.2300326449 EV
****************************************************************
ELECTRONIC GRADIENT:
MAX. COMPONENT = 1.43915E-01 NORM = 6.89928E+00
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 6.034344
IN R-SPACE = 6.034344
VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM)
ATOM TYPE NR. OF ATOMS CHARGE
O 1 0.034
(B+E2+X-V) TOTAL ENERGY = -16.96050918 A.U.
(B) BAND ENERGY = -0.87386055 A.U.
(E2=I-H-S+R) ELECTROSTATIC ENERGY = -17.33584728 A.U.
(S) ESELF = 11.96826841 A.U.
(R) ESR = 0.00000000 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -3.99099801 A.U.
(V) EXCHANGE-CORRELATION POTEN. = -5.24019667 A.U.
****************************************************************
================================================================
BIG MEMORY ALLOCATIONS
SCR 1576657 PSI 1556068
QRL 903600 YLMB 856440
YF 778034 XF 778034
PME 715440 SCR 613400
RHOE 389017 HGPOT 389017
----------------------------------------------------------------
[PEAK NUMBER 92] PEAK MEMORY 9977414 = 79.8 MBytes
================================================================
****************************************************************
* *
* TIMING *
* *
****************************************************************
SUBROUTINE CALLS CPU TIME ELAPSED TIME
FFT-G/S 3972 35.52 35.46
VPSI 534 33.82 33.85
S_FWFFT 991 33.41 33.52
S_INVFFT 995 32.97 32.92
FNONLOC 534 11.30 11.34
QINIT 1 10.55 10.55
SPSI 533 5.33 5.38
RNLSM1 538 3.45 3.43
FRIESNER 1 3.23 3.24
VDBINIT 1 1.41 1.41
RHOV 2 1.08 1.07
HPSI 533 1.03 1.01
HIP 2 1.02 1.03
NEWD 2 0.98 0.98
HOCKNEY 1 0.66 0.67
ATRHO 1 0.57 0.59
FWFFT 8 0.45 0.46
OVLAP2 110 0.45 0.42
INVFFT 7 0.40 0.40
----------------------------------------------------------------
TOTAL TIME 177.63 177.74
****************************************************************
CPU TIME : 0 HOURS 2 MINUTES 59.40 SECONDS
ELAPSED TIME : 0 HOURS 3 MINUTES 1.25 SECONDS
PROGRAM CPMD ENDED AT: Fri Sep 17 00:54:41 2004
Other options that I have tried:
&CPMD
OPTIMIZE WAVEFUNCTION
# PCG MINIMIZE
# TIMESTEP
# 5
RESTART ALL
LANCZOS DIAGONALISATION ALL
&DFT
GC-CUTOFF
0.1E-05 # Sugeted for ultrasoft PP
POISSON SOLVER TUCKERMAN
What is wrong?
Thank you
Eduardo A. Menendez Proupin
Department of Physics
Faculty of Science
University of Chile
Las Palmeras 3425
Ñuñoa, Santiago
Chile
Phone: 56+2+678 74 11
http://fisica.ciencias.uchile.cl/~emenendez/
More information about the CPMD-list
mailing list