[CPMD-list] free isolated atom energiesB
Ari P Seitsonen
Ari.P.Seitsonen at iki.fi
Fri Sep 17 02:04:33 CEST 2004
Dear Eduardo,
Just some thoughts:
1) Like you noticed, the occupation numbers 2, 2, 1, 1 do not make really
sense; well, this is leads to a non-spherical atom (p_x, p_y and p_z
are occupied differently), which is used in the pseudo potential
program. You should use an equal occupation of the p levels if you want
to compare with Paolo Giannozzi's program (hmm, keyword 'OCCUPATION'?)
2) Vanderbilt: The calculation is not fully converged, and the occupation
numbers are 2, 2, 2. I'd first try with the pre-given occupation
numbers. Still I'm a bit worried why some of the p levels have a
positive eigenvalue, maybe the zero is not at the vacuum level (like
in the case of an isolated molecule with a norm-conserving potential;
something wrong in the diagonalisation with Vdb pp's?)
Hopefully this helps something.
Greetings,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35
Anschrift: Physikalisch Chemisches Institut (PCI), Universität Zürich (UniZh)
Indirizzo: Winterthurerstrasse 190, CH-8057 Zürich
Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland
On Thu, 16 Sep 2004, Eduardo Ariel Menendez P wrote:
> 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/
>
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://cpmd.org/mailman/listinfo/cpmd-list
>
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