Au2P Relax 1

PAR: Hosts in this parallel machine:
PAR: host no. 1 (hostid= 0) hostname= s01c5b12-gigabit1.sd

PAR: The above is the master task, TID = 0
PAR: host no. 2 (hostid= 1) hostname= s01c5b12-gigabit1.sd
PAR: This run contains 2 machines
PAR: Initialized libtos using MPI

PAR: Slave executable = dacapo.ftn
&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
& This job was run on Wed Jul 20 11:05:57 2011
& This job was run on host: s01c5b12
& ============================================================ &
& &
& Welcome to: &
& &
& D A C A P O &
& &
& The plane wave - pseudopotential program &
& &
& Version: &
& $Name: dacapo-2.7.7 $ ($Date: 2004/11/19 13:51:35 $) &
& &
& ============================================================ &
& &
& Recent contributors: &
& &
& 2002- J. Rossmeisl (Electrostatic Decoupling) &
& 1999- A. Christensen (Fortran90 modularization, &
& netCDF interface ) &
& 1999- T. Bligaard (Fortran90) &
& 1996 Y. Morikawa (Constrained dynamics) &
& 1996 A.C.E.Madsen (MD min) &
& 1996- L.B.Hansen (core corr.) &
& 1996 L.Bengtsson (fast selfconsis. occ.s, &
& power expansion method) &
& 1995 J.J.Mortensen (selfconsis. GGA) &
& 1995- O.H.Nielsen (parallellization + opt.) &
& 1990- B.Hammer &
& &
&
&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
FILE_IO: Reading netCDF formatted input from file: ./tmpxSy2zp

FILE_IO: Writing netCDF formatted output to file Au2P-relax-1.nc
FILE_IO: Stopfilename: stop
Structure: lattice scaling factor = 1.00000000

Structure:-----------------------------------------------------------
Structure: unit cell A (lattice vectors columnwise) :
Structure: A1 A2 A3
Structure: x 24.00000000 0.00000000 0.00000000 Angstroem
Structure: y 0.00000000 24.00000000 0.00000000 Angstroem
Structure: z 0.00000000 0.00000000 22.00000000 Angstroem
Structure:-----------------------------------------------------------
Structure: reciprocal unit cell B (vectors columnwise, A B^t = 2 Pi)
Structure: B1 B2 B3
Structure: kx 0.26179939 0.00000000 0.00000000 1/Angstroem
Structure: ky 0.00000000 0.26179939 0.00000000 1/Angstroem
Structure: kz 0.00000000 0.00000000 0.28559933 1/Angstroem
Structure:-----------------------------------------------------------
Structure: Number of atoms (nions) : 2
Structure: Number of different atoms (nspec) : 1
Structure: Internal atom mapping: -> ALL INFO IN THIS FILE REFERS TO THIS ATOM
ORDER <-
Structure: atom# <-> (species, number)
Structure: 1 1 1
Structure: 2 1 2
Structure:-------------------------------------------------------------------------
Structure: >> Ionic positions in scaled coordinates (u,v,w)
<<
Structure: atom# Z u v w motion
constraints
Structure:-------------------------------------------------------------------------
Structure: 1 79 0.00103812 -0.05610354 0.00329500 1.000 1.000
1.000
Structure: 2 79 0.00079725 0.05445442 0.00073291 1.000 1.000
1.000
Structure:-------------------------------------------------------------------------
Structure:-------------------------------------------------------------------------
Structure: >> Ionic positions/velocities in cartesian coordinates
<<
Structure: atom# Z x y z initial velocity
Structure: [Angstroem] [Angstroem/fs]
Structure:-------------------------------------------------------------------------
Structure: 1 79 0.02491500 -1.34648500 0.07249000 0.000 0.000
0.000
Structure: 2 79 0.01913400 1.30690600 0.01612400 0.000 0.000
0.000
Structure:-------------------------------------------------------------------------
Structure:
Structure: Minimum distance between any two atoms (Angstroem) : 2.654
Structure: Minimum distance found between atom 1 and atom 2 (for box repetition
0 0 0)
Structure:
Structure: no spherical constrained pair was found
tmp_read: ------------------------- input summary -------------------------

tmp_read: nspin = 2 (spin polarized calc = 2)
tmp_read: nbands = 20 (bands in calculation)
tmp_read: iscxc = 3 [ XC Functional = PW91 (Perdew Wang 91) GGA]
tmp_read: nsymax = 6 (maximum number of symmetries applied)
tmp_read: idebug = 0 (debugging level)
tmp_read: ------------------------------------------------------------------
PAD: ecut (wave function cutoff) = 340.1000 eV

FFT: Double grid not used
PAD: ecut (wave function cutoff) = 340.1000 eV
PAD: ecut (dense grid cutoff) = 340.1000 eV
PAD: minimum grid enclosing the sphere G^2 < 4*E_cut(WaweFct): 146x146x134
PAD: Number of G-vectors (ngdens) below 4*ecut : 1443833
PAD: minimum grid enclosing the sphere G^2 < 4*E_cut(Density): 146x146x134
PAD: Number of G-vectors (ngdens) below 4*ecut : 1443833
FFT: Using default minimum soft grid (154x154x140)
FFT: Using default minimum dense grid (154x154x140)
SYM: There are 16 point operations in the lattice point group
SYM: There are 1 point operations in the space group
SYM: The identity: 1
SYM: Number of 2-fold operations: 0
SYM: Needed are 0 generators:
SYM: The inversion is not contained in the space group
SYM: The k-point set will be reduced via the time inversion symmetry
SYM:
KPT: KpointSetup % gridtype = MonkhorstPack
KPT: Using MonkhortsPack grid ( 1 1 2 )
KPT: k-points in the irreducible Brillouin zone (nkprun) : 1
KPT: ----------------------------------------------------------
KPT: k-point k-point in units of k-point
KPT: number B1 B2 B3 weigth
KPT: ----------------------------------------------------------
KPT: 1 0.000000 0.000000 -0.250000 1.000000
KPT: ----------------------------------------------------------
KPT:
KPT: Chadi-Cohen asymptotic error estimate: 0.000185806176
KPT: (see PRB 8, 5747 (1973); 13, 5188 (1976))
KPT: nkpmem : 1
Parallel : -- parallel configuration --
Parallel : There are 2 processors divided into 2 groups
Parallel : Processors per group : 1
Parallel : k-points per processor group : 1
Parallel : Each k-point is parallelized over 1 processors
PAD:
PAD: Nominal # of PW Average # of PW Max # of PW
PAD: for this cutoff in k-point set in k-point set
PAD: ********** ********** 180370
PAD:
PAD: Plane waves of E_kin below 25.00 Ryd = 340.10 eV accepted
PAD: Effective E_kin for plane waves 24.99 Ryd = 339.97 eV
call allocate_van_us_data
setuop:
setuop: ------ Task / iteration control ---------
setuop:
setuop: Ion dynamics type : Relaxation
setuop: Internal ion dynamics method: ConjugateGradient
setuop: dynamics time step = 1.000000 fs
setuop: ConvergenceControl - niter = 1000000 (max main loop iterations)
setuop: ConvergenceControl - uppcpu = 44.00 hours (cpu time hard limit)
setuop: ConvergenceControl - criteria for breaking electronic minimization:
setuop: ConvergenceControl - Absolute energy convergence = 0.10D-05
setuop: ConvergenceControl - Absolute density convergence = 0.10D-03
setuop: ConvergenceControl - Absolute occupation convergence = 0.10D-02
setuop: ConvergenceControl - Repeated convergences = 1
setuop: ConvergenceControl - Max absolute force change = 0.100000 eV/A
setuop: ConvergenceControl - Max relative force change = 0.050000
setuop: ConvergenceControl - criteria for stopping ionic motion:
setuop: ConvergenceControl - Max force below = 0.020000 eV/A
setuop: Using eigsolve to diag. the hamiltonian
setuop: Occupation statistics type = FermiDirac
setuop: FermiTemperature = 0.050000 eV
setuop: ndiapb = 2 (diagonalizations per band)
setuop: Magnetic moment is unconstrained
setuop: dipole correction: off
setuop:
setuop: ------ printout setup ---------
setuop:
setuop: Print spatial quantity: None
setuop: Electronic work function not printed
setuop: Atom projected DOS not printed
setuop:
setuop: ------ atomic characteristics -------
setuop:
setuop: ----------------------------------------------------------------
setuop: species chemical friction dynamic mass
setuop: number symbol [0..1] [u]
setuop: ----------------------------------------------------------------
setuop: 1 Au 0.500000 3.000000
setuop: ----------------------------------------------------------------
PSP: pseudo-potential file for species 1
:/gpfs/projects/uc02/psp/Au_us_gga.pseudo
============================================================
| PSEUDOPOTENTIAL REPORT FOR ATOMIC SPECIES: 1 |
| pseudo potential version 7 0 0 |
------------------------------------------------------------
| Au (US s-loc) Perdew Wang 1991 EXCHANGE-CORR |
| Z(nuclear) = 79. Z(valence)( 1) = 11. |
| Non linear core correction included: yes |
| Core radius non lin core corr.(RPCOR) = 1.20000 a.u.|
| ATOMIC ENERGY = -101.676365574 Ry |
| Self consistent all electron atomic config: |
| INDEX ORBITAL OCCUPATION ENERGY(Ry) |
| 1 520 10.00 -0.665489336 |
| 2 600 0.00 -0.544435051 |
| 3 610 1.00 -0.134645046 |
| Radii for conservation of augmentation charge moments: |
| RINNER(a.u.) = 1.1000 1.1000 1.1000 1.1000 1.1000 |
| (see Phys Rev B 47 10142 (1993), Eq.28) |
| NEW GENERATION SCHEME: |
| Partial wave set used to generate projectors: |
| Number of radial partial waves (NBETA) = 3 |
| Number of radial gridpts per wave (KKBETA) = 747 |
| Pseudiz. radius for the local pspot (RCLOC) = 2.37 a.u.|
| Partial wave set for generating the pseudopot: |
| IBETA L EPSILON(Ry) RCUT(a.u.) |
| 1 1 -0.134646112 2.37 |
| 2 2 -0.665488058 2.00 |
| 3 2 0.000000000 2.00 |
============================================================
NCORE: 1 16.3748604113664094
Number of different projectors : 13
Number of projectors : 26
PSP: Valence-Z 11.0000
PSP: Core-alpha 369.8982
setuop: Extra charged added to unit cell: -1.000000 electrons
setuop: Unit cell contains: 21.000000 electrons
setuop:
setuop: netCDF output control
setuop: Output WaveFunction to NetCDF file
setuop: Output ChargeDensity to NetCDF file
setuop: Eff. Potential not written to NetCDF file
setuop: Electrostatic potential written to NetCDF file after convergence
setuop: Stress tensor is not written to NetCDF file
setuop: ----------------------------------------------------------------
WFG: wavefunction array type = complex*16
PAR: mstuop: done multicasting setup data 0.110 CPU seconds
density_mixing: Updating charge using Pulay mixing

density_mixing: ChargeMixing method : using default method
density_mixing: ChargeMixing method :
density_mixing: Pulay
density_mixing: noldrd = 10 (charge mixing history)
density_mixing: denmix = 0.100000 (Pulay mixing coefficient)
density_mixing: GvectorFactor 1.000000
density_mixing: Using linear mixing (No Kerker preconditioning)
DAM 180382 0.000160 0.208343 92.618084
WFG: could not read wave-function from netCDF set
WFG: assumes this is a new calculation
FFTW : Setup grid 1 154 154 140
NCORE: Warning : negative or imaginary core charge -0.158648409487403678E-02
0.285455617581358809E-12
WFG: 18 atomic wavefunctions used to initialize wavefunctions
WFG: Setup initial potential
POTINIT: local magnetic moments found
POTINIT: defined in netCDF variable: InitialAtomicMagneticMoment
POTINIT: local moments on atom 1 = 1.00000
POTINIT: local moments on atom 2 = 1.00000
XCPW: WARNING! Negative densities. Minimum value: -0.103039459546
WFG: Start loop over atoms
WFG: init wavefunction nsp = 1 natm = 1
WFG: init wavefunction nsp = 1 natm = 2
------------------------------------------------------------------
>>>>>>>>>>>>>>>>>>>> MAIN LOOP ITERATION 1 <<<<<<<<<<<<<<<<<<<<
------------------------------------------------------------------
0.285455617581358809E-12
damden: setup new d-matrix
TR2 -2569.446155 0.000000 -4.678634 -1922.974238 -882.986311
0.000000 235.288405 1.225989 0.000000 -4.678634 4.678634
1922.974238 -1343.089447 0.000000 -2569.446155 -2569.446155 0.000000
EIGSLV: Eigsolve was called with the following parameter:
EIGSLV: lgenev: T
EIGSLV: n: 180370
EIGSLV: m: 20
EIGSLV: ldpsi: 180370
EIGSLV: blocksize: 20
EIGSLV: maxiter: 2
EIGSLV: max subsp. dim: 40
EIGSLV: tolerance: 0.100000000000000005E-03
EIGSLV: par_proc.: 0
EIGSLV: par_pw_np: 1
EIGSLV: N_global: 180370
TR0 E(free) E(kin) E(pot) E(hac) E(xcc) E(vnl)
E(ewa) E(alp) E(eig) E(ext) E(zero) E(tot)
E(dipc)
EXC Exc_pz Exc_gga Exc_vwn Exc_pbe Exc_revPBE Exc_RPBE
TR1 -2772.333134 712.218610 -4.678634 -1922.974238 -882.986311
0.000000 235.288405 1.225989 -202.788315 0.000000 -2772.283802
-2772.234470 0.000000
EXC 0.000000 -1343.089447 -1324.560526 -1337.973937 -1339.907618
-1340.610457
TOT: CPU time Total energy
TOT: LDA GGA LDA
TOT: PerdewZunger PerdewWang91 VosWilNus
TOT: CPU time non-selfcons selfcons non-selfcons
TOT: seconds eV eV eV
DFT: CPU time Total energy
DFT: LDA GGA-II PBE revPBE
RPBE98
DFT: VoskoWilkNus PerdewWang91 PerdewBurkeE PBE_kap=1.245
PBE_0.804exp
DFT: CPU time non-selfcons selfcons non-selfcons non-selfcons non-
selfcons
DFT: seconds eV eV eV eV
eV
TOT: 819.3 -2772.2838 -2753.7549
DFT: 819.3 -2753.7549 -2772.2838 -2767.1683 -2769.1020
-2769.8048
FOR: Ion F_x F_y F_z
FOR: # eV/A eV/A eV/A
FOR: 1 -0.0020630 2.7387861 -0.0601393
FOR: 2 0.0079780 -2.7353532 0.0655729
convergence:
convergence: Change in
convergence: Density Occup. Energy |F| dF/F |Abs.
force|
convergence: 0.000000 0.000000 -2772.234470079 3.872 1.000 3.872
MOM 1.99998419654586179 ( 11.9999051792780147 9.99992098273215291 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 1688.763552 761.930042
TR1 -2771.614015 725.277028 -14.240614 -1915.161152 -882.863360
0.000000 235.288405 1.225989 -210.046171 0.000000 -2771.585153
-2771.556290 0.000000
EXC 0.000000 -1341.783847 -1323.596694 -1337.973937 -1339.907618
-1340.610457
TOT: 1021.0 -2771.5852 -2753.3980
DFT: 1021.0 -2753.3980 -2771.5852 -2767.7752 -2769.7089
-2770.4118
FOR: 1 0.0295580 -11.0845984 0.2358511
FOR: 2 -0.0199764 11.0907233 -0.2310787
convergence: 1852.689862 0.463065 0.678180073 19.556 1.247 15.684
MOM 0.999578465301077301 ( 10.9997892331258615 10.0002107678247842 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 1169.464994 577.838701
TR1 -2771.446060 731.133043 -23.093787 -1906.996219 -883.081870
0.000000 235.288405 1.225989 -217.853570 0.000000 -2771.431663
-2771.417266 0.000000
EXC 0.000000 -1340.580188 -1322.331440 -1337.973937 -1339.907618
-1340.610457
TOT: 1189.9 -2771.4317 -2753.1829
DFT: 1189.9 -2753.1829 -2771.4317 -2768.8254 -2770.7591
-2771.4619
FOR: 1 0.0295580 -11.0845984 0.2358511
FOR: 2 -0.0199764 11.0907233 -0.2310787
convergence: 1304.433186 0.168741 0.139023934 0.000 0.000 15.684
MOM 0.997042021527898115 ( 10.9985210112588376 10.0014789897309395 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 713.867354 477.556289
TR1 -2771.415222 735.948910 -44.692291 -1886.027225 -883.456081
0.000000 235.288405 1.225989 -238.435465 0.000000 -2771.409800
-2771.404378 0.000000
EXC 0.000000 -1338.830731 -1320.392671 -1337.973937 -1339.907618
-1340.610457
TOT: 1359.1 -2771.4098 -2752.9717
DFT: 1359.1 -2752.9717 -2771.4098 -2770.5530 -2772.4867
-2773.1895
FOR: 1 0.0295580 -11.0845984 0.2358511
FOR: 2 -0.0199764 11.0907233 -0.2310787
convergence: 858.875200 0.076385 0.012887740 0.000 0.000 15.684
MOM 0.988088369892873075 ( 10.9940441846572448 10.0059558147643717 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 123.258215 211.675378
TR1 -2771.346858 734.468521 -57.061059 -1872.463795 -883.471085
0.000000 235.288405 1.225989 -251.916859 0.000000 -2771.342101
-2771.337345 0.000000
EXC 0.000000 -1339.193083 -1320.684184 -1337.973937 -1339.907618
-1340.610457
TOT: 1529.2 -2771.3421 -2752.8332
DFT: 1529.2 -2752.8332 -2771.3421 -2770.1230 -2772.0566
-2772.7595
FOR: 1 0.0295580 -11.0845984 0.2358511
FOR: 2 -0.0199764 11.0907233 -0.2310787
convergence: 244.947042 0.006563 0.067033777 0.000 0.000 15.684
MOM 0.961946301071137100 ( 10.9809731505559860 10.0190268494848489 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 6.639332 15.229475
TR1 -2771.342187 733.501271 -56.841919 -1872.380269 -883.458404
0.000000 235.288405 1.225989 -252.007769 0.000000 -2771.337117
-2771.332048 0.000000
EXC 0.000000 -1339.439712 -1320.908609 -1337.973937 -1339.907618
-1340.610457
TOT: 1700.2 -2771.3371 -2752.8060
DFT: 1700.2 -2752.8060 -2771.3371 -2769.8713 -2771.8050
-2772.5079
FOR: 1 0.0295580 -11.0845984 0.2358511
FOR: 2 -0.0199764 11.0907233 -0.2310787
convergence: 16.613779 0.004332 0.005296560 0.000 0.000 15.684
MOM 0.972263051999961547 ( 10.9861315256261243 10.0138684736261627 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 5.111724 1.806347
TR1 -2771.343380 734.361991 -58.490828 -1871.338019 -883.458601
0.000000 235.288405 1.225989 -253.053276 0.000000 -2771.339441
-2771.335502 0.000000
EXC 0.000000 -1339.129837 -1320.598644 -1337.973937 -1339.907618
-1340.610457
TOT: 1870.8 -2771.3394 -2752.8082
DFT: 1870.8 -2752.8082 -2771.3394 -2770.1835 -2772.1172
-2772.8201
FOR: 1 0.0295580 -11.0845984 0.2358511
FOR: 2 -0.0199764 11.0907233 -0.2310787
convergence: 5.421495 0.005995 -0.003454362 0.000 0.000 15.684
MOM 0.977554121261107412 ( 10.9887770601422616 10.0112229388811542 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 1.251384 2.161593
TR1 -2771.344210 734.736948 -57.324308 -1872.878272 -883.459275
0.000000 235.288405 1.225989 -251.514043 0.000000 -2771.340704
-2771.337197 0.000000
EXC 0.000000 -1339.014550 -1320.473648 -1337.973937 -1339.907618
-1340.610457
TOT: 2040.1 -2771.3407 -2752.7998
DFT: 2040.1 -2752.7998 -2771.3407 -2770.3001 -2772.2338
-2772.9366
FOR: 1 0.0295580 -11.0845984 0.2358511
FOR: 2 -0.0199764 11.0907233 -0.2310787
convergence: 2.497688 0.002144 -0.001694576 0.000 0.000 15.684
MOM 0.978733778166915869 ( 10.9893668894363525 10.0106331112694367 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.117190 2.882011
TR1 -2771.343726 734.485862 -56.676126 -1873.398380 -883.449150
0.000000 235.288405 1.225989 -251.003608 0.000000 -2771.340236
-2771.336745 0.000000
EXC 0.000000 -1339.144141 -1320.600487 -1337.973937 -1339.907618
-1340.610457
TOT: 2208.9 -2771.3402 -2752.7966
DFT: 2208.9 -2752.7966 -2771.3402 -2770.1700 -2772.1037
-2772.8066
FOR: 1 0.0295580 -11.0845984 0.2358511
FOR: 2 -0.0199764 11.0907233 -0.2310787
convergence: 2.884393 0.000985 0.000452230 0.000 0.000 15.684
MOM 0.980691253250205008 ( 10.9903456262675689 10.0096543730173639 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.088185 1.064934
TR1 -2771.343600 734.154707 -55.726578 -1874.220129 -883.433554
0.000000 235.288405 1.225989 -250.197562 0.000000 -2771.340225
-2771.336851 0.000000
EXC 0.000000 -1339.304350 -1320.752931 -1337.973937 -1339.907618
-1340.610457
TOT: 2377.2 -2771.3402 -2752.7888
DFT: 2377.2 -2752.7888 -2771.3402 -2770.0098 -2771.9435
-2772.6463
FOR: 1 0.0295580 -11.0845984 0.2358511
FOR: 2 -0.0199764 11.0907233 -0.2310787
convergence: 1.068579 0.001467 -0.000105808 0.000 0.000 15.684
MOM 0.982265709750933524 ( 10.9911328548494218 10.0088671450984883 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.008538 0.058987
TR1 -2771.343561 734.163961 -55.791741 -1874.174937 -883.435302
0.000000 235.288405 1.225989 -250.241041 0.000000 -2771.340224
-2771.336886 0.000000
EXC 0.000000 -1339.284760 -1320.732711 -1334.175224 -1336.196878
-1336.818743
TOT: 2631.2 -2771.3402 -2752.7882
DFT: 2631.2 -2752.7882 -2771.3402 -2766.2307 -2768.2523
-2768.8742
FOR: 1 0.0014849 0.2006536 -0.0014367
FOR: 2 0.0030299 -0.1961857 0.0083661
convergence: 0.059601 0.000177 -0.000035781 15.965 56.859 0.281
MOM 0.984671714457268976 ( 10.9923358576287242 10.0076641431714553 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.013705 0.057752
TR1 -2771.343548 734.133117 -56.005152 -1873.901664 -883.438725
0.000000 235.288405 1.225989 -250.511024 0.000000 -2771.340284
-2771.337019 0.000000
EXC 0.000000 -1339.283204 -1320.730539 -1334.174525 -1336.196706
-1336.818378
TOT: 2917.7 -2771.3403 -2752.7876
DFT: 2917.7 -2752.7876 -2771.3403 -2766.2316 -2768.2538
-2768.8755
FOR: 1 0.0003038 0.2913761 -0.0036634
FOR: 2 0.0036114 -0.2843228 0.0123098
convergence: 0.059356 0.000507 -0.000133106 0.127 0.311 0.407
MOM 0.984762636751581155 ( 10.9923813188494286 10.0076186820978474 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.014184 0.010203
TR1 -2771.343531 734.124845 -55.913447 -1873.986205 -883.437745
0.000000 235.288405 1.225989 -250.427402 0.000000 -2771.340245
-2771.336959 0.000000
EXC 0.000000 -1339.293055 -1320.740326 -1334.184293 -1336.206474
-1336.828162
TOT: 3204.4 -2771.3402 -2752.7875
DFT: 3204.4 -2752.7875 -2771.3402 -2766.2315 -2768.2537
-2768.8754
FOR: 1 0.0007635 0.2290859 -0.0026288
FOR: 2 0.0038795 -0.2224324 0.0104108
convergence: 0.017472 0.000111 0.000060676 0.088 0.275 0.320
MOM 0.985526941870199735 ( 10.9927634708941611 10.0072365290239613 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.001542 0.000380
TR1 -2771.343531 734.119609 -55.892851 -1874.003002 -883.437510
0.000000 235.288405 1.225989 -250.410839 0.000000 -2771.340244
-2771.336958 0.000000
EXC 0.000000 -1339.296285 -1320.743488 -1334.187530 -1336.209738
-1336.831443
TOT: 3490.9 -2771.3402 -2752.7874
DFT: 3490.9 -2752.7874 -2771.3402 -2766.2315 -2768.2537
-2768.8754
FOR: 1 0.0009427 0.2155172 -0.0027451
FOR: 2 0.0038944 -0.2094527 0.0091425
convergence: 0.001588 0.000004 0.000000808 0.019 0.063 0.301
MOM 0.985399048843019543 ( 10.9926995239684597 10.0073004751254402 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000664 0.000576
TR1 -2771.343527 734.112809 -55.913901 -1873.969935 -883.438251
0.000000 235.288405 1.225989 -250.443142 0.000000 -2771.340231
-2771.336935 0.000000
EXC 0.000000 -1339.297278 -1320.744351 -1334.188630 -1336.210901
-1336.832641
TOT: 3777.3 -2771.3402 -2752.7873
DFT: 3777.3 -2752.7873 -2771.3402 -2766.2316 -2768.2539
-2768.8756
FOR: 1 0.0013212 0.2310230 -0.0043224
FOR: 2 0.0040424 -0.2266244 0.0072774
convergence: 0.000879 0.000045 0.000022721 0.023 0.072 0.324
MOM 0.985403871259881825 ( 10.9927019359281637 10.0072980646682819 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000145 0.000047
TR1 -2771.343528 734.107758 -55.893863 -1873.987240 -883.437933
0.000000 235.288405 1.225989 -250.426157 0.000000 -2771.340232
-2771.336935 0.000000
EXC 0.000000 -1339.300479 -1320.747495 -1334.191838 -1336.214137
-1336.835882
TOT: 4063.1 -2771.3402 -2752.7872
DFT: 4063.1 -2752.7872 -2771.3402 -2766.2316 -2768.2539
-2768.8756
FOR: 1 0.0013432 0.2217891 -0.0038240
FOR: 2 0.0040505 -0.2172514 0.0072918
convergence: 0.000153 0.000011 -0.000000270 0.013 0.042 0.311
MOM 0.985366039982476849 ( 10.9926830201705759 10.0073169801880990 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000155 0.000192
TR1 -2771.343527 734.110180 -55.901641 -1873.982421 -883.437997
0.000000 235.288405 1.225989 -250.430912 0.000000 -2771.340232
-2771.336937 0.000000
EXC 0.000000 -1339.298702 -1320.745765 -1334.190050 -1336.212332
-1336.834079
TOT: 4336.7 -2771.3402 -2752.7873
DFT: 4336.7 -2752.7873 -2771.3402 -2766.2316 -2768.2539
-2768.8756
FOR: 1 0.0011683 0.2236178 -0.0031318
FOR: 2 0.0040640 -0.2185510 0.0085034
convergence: 0.000247 0.000010 -0.000001247 0.003 0.008 0.313
MOM 0.985382561945638002 ( 10.9926912813376738 10.0073087193920358 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000088 0.000072
TR1 -2771.343528 734.114389 -55.916488 -1873.971336 -883.438067
0.000000 235.288405 1.225989 -250.441931 0.000000 -2771.340234
-2771.336940 0.000000
EXC 0.000000 -1339.296441 -1320.743561 -1334.187784 -1336.210051
-1336.831787
TOT: 4623.1 -2771.3402 -2752.7874
DFT: 4623.1 -2752.7874 -2771.3402 -2766.2316 -2768.2538
-2768.8756
FOR: 1 0.0010669 0.2288814 -0.0026883
FOR: 2 0.0040936 -0.2234255 0.0095492
convergence: 0.000114 0.000011 -0.000003703 0.007 0.023 0.320
MOM 0.985370866967802073 ( 10.9926854334658763 10.0073145664980743 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000005 0.000003
TR1 -2771.343528 734.114439 -55.915763 -1873.972423 -883.438022
0.000000 235.288405 1.225989 -250.440889 0.000000 -2771.340235
-2771.336941 0.000000
EXC 0.000000 -1339.296555 -1320.743673 -1334.187895 -1336.210164
-1336.831897
TOT: 4893.0 -2771.3402 -2752.7874
DFT: 4893.0 -2752.7874 -2771.3402 -2766.2316 -2768.2538
-2768.8756
FOR: 1 0.0010868 0.2277185 -0.0027066
FOR: 2 0.0041015 -0.2222350 0.0094746
convergence: 0.000006 0.000000 -0.000000415 0.002 0.005 0.318
STEP,FORCE step size(A) ResidualForce(eV/A) Energy(eV)
ICGRAD:
-----------------------------------------------------------------------------------
---------------------------------------------
ICGRAD: The conjugate gradient algorithm reports its qualitative
ICGRAD: using a letter+number code in column: exit
ICGRAD: Meaning of letter codes:
ICGRAD: pc : exited with conjugated predictor step
ICGRAD: ps : exited with steepest descent predictor step
ICGRAD: pr : exited with predictor step (conjugation seq. was reset)
ICGRAD: pn : exited with predictor step in same direction
ICGRAD: c- : exited with a corrector step
ICGRAD: **!: coordinates was tampered outside ICGRAD
ICGRAD: Step in configuration space is: step * smove * |sdir|
ICGRAD: where sdir is teh conjugated force vector.
ICGRAD: Meaning of number codes:
ICGRAD: 00 : at start
ICGRAD: 01 : predictor step, following a corrector move
ICGRAD: 1* : step was a corrector move
ICGRAD: 12 : parabolic projected min with accept. stepsize
ICGRAD: 13 : cubic projected min with accept. stepsize
ICGRAD: 14 : parabolic limit of cubic projected min with accept. stepsize
ICGRAD: 2* : step was constrained by maximal step size
ICGRAD: 22 : parabolic fit, but step constrained
ICGRAD: 23 : cubic fit, but step constrained
ICGRAD: 24 : parabolic limit of cubic projected, but step constrained
ICGRAD: 3* : step was too large - new trial step
ICGRAD: 32 : parabolic fit, but found too small smove
ICGRAD: 33 : cubic fit, but found too small smove
ICGRAD: 34 : parabolic limit of cubic projected, but found too small smove
ICGRAD: 4* : force/fit was inconsistent - generate extra trial
ICGRAD: 41 : fit invalid; present x was preferred over x_try; step adjusted
ICGRAD: 42 : fit invalid; x_try was preferred over x; step adjusted
ICGRAD: -1 : ..not so good
ICGRAD:
-----------------------------------------------------------------------------------
---------------------------------------------
ICGRAD: Key quantities at initialization:
ICGRAD: + initial number of nonzero force components = 6
ICGRAD:
-----------------------------------------------------------------------------------
---------------------------------------------
ICGRAD: accepted trial step
validate corrector
ICGRAD: step energy |force| energy |force| exit
step smove sdir_rot DE(fit/re |s*f/f|
ICGRAD:
ICGRAD: 1 -2771.34023453 0.318370 0.00000000 0.000000 ps
00 0.0096 1.0000 0.0000 0.0000 0.0000
STEP,FORCE 0.003050 0.318370 -2771.340235
Ion123 1 1 1 0.00103856 -0.05601265 0.00329382 1.0 1.0 1.0
Ion123 2 2 1 0.00079889 0.05436572 0.00073703 1.0 1.0 1.0
MOM 0.985363044674418376 ( 10.9926815223382981 10.0073184776638797 )
------------------------------------------------------------------
------------------------------------------------------------------
0.283699295124759728E-12
TR1 -2771.357923 733.641879 -56.988424 -1873.975447 -883.438354
0.000000 236.350759 1.225989 -251.513630 0.000000 -2771.354303
-2771.350683 0.000000
EXC 0.000000 -1339.298039 -1320.745950 -1334.189246 -1336.211171
-1336.832809
TOT: 5255.4 -2771.3543 -2752.8022
DFT: 5255.4 -2752.8022 -2771.3543 -2766.2455 -2768.2674
-2768.8891
FOR: 1 0.0093559 1.9541176 -0.0248446
FOR: 2 0.0330185 -1.9062746 0.0767202
convergence: 0.000000 0.002307 -0.013742242 2.413 0.883 2.731
MOM 0.985362964171562439 ( 10.9926814821074714 10.0073185179359090 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 9.027314 8.948738
TR1 -2771.348836 733.841394 -56.792305 -1874.213995 -883.431967
0.000000 236.350759 1.225989 -251.272595 0.000000 -2771.345323
-2771.341810 0.000000
EXC 0.000000 -1339.287362 -1320.769798 -1334.189246 -1336.211171
-1336.832809
TOT: 5455.5 -2771.3453 -2752.8278
DFT: 5455.5 -2752.8278 -2771.3453 -2766.2472 -2768.2691
-2768.8908
FOR: 1 -0.0074620 2.7217656 -0.0663172
FOR: 2 0.0020907 -2.7148861 0.0498305
convergence: 12.711110 0.000738 0.008872670 1.117 0.290 3.845
MOM 0.986894003813739928 ( 10.9934470018805328 10.0065529980667929 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 5.543018 5.418130
TR1 -2771.343498 734.280631 -55.965230 -1875.102133 -883.428304
0.000000 236.350759 1.225989 -250.383252 0.000000 -2771.340220
-2771.336942 0.000000
EXC 0.000000 -1339.275718 -1320.739334 -1334.189246 -1336.211171
-1336.832809
TOT: 5623.2 -2771.3402 -2752.8038
DFT: 5623.2 -2752.8038 -2771.3402 -2766.2537 -2768.2757
-2768.8973
FOR: 1 -0.0074620 2.7217656 -0.0663172
FOR: 2 0.0020907 -2.7148861 0.0498305
convergence: 7.751205 0.001696 0.004868204 0.000 0.000 3.845
MOM 0.986463174476458704 ( 10.9932315872709978 10.0067684127945391 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 0.385287 0.436199
TR1 -2771.343744 734.115994 -56.093057 -1874.932035 -883.430308
0.000000 236.350759 1.225989 -250.551430 0.000000 -2771.340385
-2771.337027 0.000000
EXC 0.000000 -1339.293181 -1320.752249 -1334.189246 -1336.211171
-1336.832809
TOT: 5791.2 -2771.3404 -2752.7995
DFT: 5791.2 -2752.7995 -2771.3404 -2766.2365 -2768.2584
-2768.8800
FOR: 1 -0.0074620 2.7217656 -0.0663172
FOR: 2 0.0020907 -2.7148861 0.0498305
convergence: 0.581993 0.000540 -0.000084763 0.000 0.000 3.845
MOM 0.985240936585469740 ( 10.9926204684119178 10.0073795318264480 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 0.256987 0.245374
TR1 -2771.344366 734.030777 -55.882234 -1875.065725 -883.431113
0.000000 236.350759 1.225989 -250.417484 0.000000 -2771.340970
-2771.337575 0.000000
EXC 0.000000 -1339.334006 -1320.783638 -1334.189246 -1336.211171
-1336.832809
TOT: 5988.3 -2771.3410 -2752.7906
DFT: 5988.3 -2752.7906 -2771.3410 -2766.1962 -2768.2181
-2768.8398
FOR: 1 -0.0040567 -0.6867523 0.0090703
FOR: 2 -0.0083255 0.6806418 -0.0235455
convergence: 0.355318 0.000267 -0.000547845 4.812 4.975 0.967
MOM 0.985585906116153154 ( 10.9927929529150887 10.0072070467989356 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 0.021777 0.020047
TR1 -2771.344509 734.063057 -55.853073 -1875.101500 -883.431379
0.000000 236.350759 1.225989 -250.381638 0.000000 -2771.341139
-2771.337769 0.000000
EXC 0.000000 -1339.328401 -1320.777728 -1334.219737 -1336.241409
-1336.862907
TOT: 6241.9 -2771.3411 -2752.7905
DFT: 6241.9 -2752.7905 -2771.3411 -2766.2325 -2768.2541
-2768.8756
FOR: 1 0.0013199 0.0673032 0.0001259
FOR: 2 0.0009361 -0.0683396 0.0024914
convergence: 0.029599 0.000174 -0.000194221 1.063 11.080 0.096
MOM 0.985798396345424877 ( 10.9928991981921484 10.0071008018467236 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 0.034416 0.031062
TR1 -2771.344450 734.105704 -56.053645 -1874.933697 -883.433477
0.000000 236.350759 1.225989 -250.547329 0.000000 -2771.341103
-2771.337756 0.000000
EXC 0.000000 -1339.300263 -1320.749998 -1334.191485 -1336.212972
-1336.834469
TOT: 6528.1 -2771.3411 -2752.7908
DFT: 6528.1 -2752.7908 -2771.3411 -2766.2323 -2768.2538
-2768.8753
FOR: 1 0.0015571 0.1720455 -0.0019361
FOR: 2 0.0032172 -0.1663008 0.0080053
convergence: 0.046361 0.000135 0.000013162 0.144 0.600 0.239
MOM 0.985685463062541345 ( 10.9928427318795361 10.0071572688169947 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 0.000890 0.001530
TR1 -2771.344448 734.096424 -56.048262 -1874.934000 -883.433405
0.000000 236.350759 1.225989 -250.547080 0.000000 -2771.341093
-2771.337737 0.000000
EXC 0.000000 -1339.303617 -1320.753201 -1334.194818 -1336.216334
-1336.837833
TOT: 6814.0 -2771.3411 -2752.7907
DFT: 6814.0 -2752.7907 -2771.3411 -2766.2323 -2768.2538
-2768.8753
FOR: 1 0.0017557 0.2001155 -0.0022343
FOR: 2 0.0036892 -0.1946419 0.0089729
convergence: 0.001770 0.000053 0.000018450 0.040 0.143 0.279
MOM 0.985626084510361267 ( 10.9928130426770743 10.0071869581667130 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.000108 0.000095
TR1 -2771.344447 734.095052 -56.037924 -1874.943254 -883.433257
0.000000 236.350759 1.225989 -250.537972 0.000000 -2771.341091
-2771.337735 0.000000
EXC 0.000000 -1339.304976 -1320.754546 -1334.196183 -1336.217709
-1336.839209
TOT: 7095.6 -2771.3411 -2752.7907
DFT: 7095.6 -2752.7907 -2771.3411 -2766.2323 -2768.2538
-2768.8753
FOR: 1 0.0014432 0.1956431 -0.0022205
FOR: 2 0.0037303 -0.1902282 0.0083295
convergence: 0.000144 0.000004 0.000002056 0.006 0.023 0.273
MOM 0.985657503514229205 ( 10.9928287517118815 10.0071712481976522 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.000056 0.000035
TR1 -2771.344447 734.092334 -56.025703 -1874.955396 -883.432974
0.000000 236.350759 1.225989 -250.526115 0.000000 -2771.341092
-2771.337737 0.000000
EXC 0.000000 -1339.306663 -1320.756233 -1334.197886 -1336.219421
-1336.840933
TOT: 7381.6 -2771.3411 -2752.7907
DFT: 7381.6 -2752.7907 -2771.3411 -2766.2323 -2768.2538
-2768.8754
FOR: 1 0.0007421 0.1959939 -0.0027294
FOR: 2 0.0043203 -0.1897115 0.0079965
convergence: 0.000066 0.000007 -0.000001436 0.001 0.005 0.273
cubfit_2pt: f0 df0 f1 df1 ::
parfit cubfit icase smove DE
cubfit_2pt: -2771.34023453 0.000971 -2771.34109177 0.000832 :: -2771.3402
-0.0010 0.0001 0.0000 -2771.3402 -0.0010 0.0002 -0.0001 22 4.0000
-0.0028
ICGRAD: 2 -2771.34023453 0.318370 -2771.34109177 0.272937 c-
22 0.0096 4.0000 0.0000 0.0000 0.0000
STEP,FORCE 0.009149 0.272937 -2771.341092
Ion123 1 1 1 0.00103986 -0.05573999 0.00329029 1.0 1.0 1.0
Ion123 2 2 1 0.00080380 0.05409962 0.00074941 1.0 1.0 1.0
MOM 0.985660917143828641 ( 10.9928304584241445 10.0071695412803159 )
------------------------------------------------------------------
------------------------------------------------------------------
0.285133227096352757E-12
TR1 -2771.467591 732.610063 -59.284890 -1874.937142 -883.432556
0.000000 239.558845 1.225989 -253.873167 0.000000 -2771.462812
-2771.458033 0.000000
EXC 0.000000 -1339.304832 -1320.756705 -1334.195661 -1336.216182
-1336.837416
TOT: 7744.0 -2771.4628 -2752.9147
DFT: 7744.0 -2752.9147 -2771.4628 -2766.3536 -2768.3742
-2768.9954
FOR: 1 0.0252241 5.3581307 -0.0658380
FOR: 2 0.0901297 -5.2251395 0.2137930
convergence: 0.000000 0.010079 -0.120295975 7.215 0.964 7.488
MOM 0.985672471835924213 ( 10.9928362355131988 10.0071637636772746 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 80.376587 80.512366
TR1 -2771.374776 733.383860 -58.781280 -1875.627941 -883.394700
0.000000 239.558845 1.225989 -253.128896 0.000000 -2771.370740
-2771.366704 0.000000
EXC 0.000000 -1339.284852 -1320.904109 -1334.195661 -1336.216182
-1336.837416
TOT: 7944.2 -2771.3707 -2752.9900
DFT: 7944.2 -2752.9900 -2771.3707 -2766.2815 -2768.3021
-2768.9233
FOR: 1 -0.0172651 0.7694832 -0.0440831
FOR: 2 -0.0218503 -0.7707220 -0.0179744
convergence: 113.765710 0.004681 0.091328634 6.400 5.869 1.090
MOM 0.990543671329170650 ( 10.9952718355354264 10.0047281642062558 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 49.946429 48.744848
TR1 -2771.340955 734.649555 -56.164201 -1878.403001 -883.396649
0.000000 239.558845 1.225989 -250.319671 0.000000 -2771.337721
-2771.334488 0.000000
EXC 0.000000 -1339.256983 -1320.792701 -1334.195661 -1336.216182
-1336.837416
TOT: 8111.3 -2771.3377 -2752.8734
DFT: 8111.3 -2752.8734 -2771.3377 -2766.2764 -2768.2969
-2768.9182
FOR: 1 -0.0172651 0.7694832 -0.0440831
FOR: 2 -0.0218503 -0.7707220 -0.0179744
convergence: 69.790443 0.006061 0.032216200 0.000 0.000 1.090
MOM 0.989844228069200582 ( 10.9949221143454903 10.0050778862762897 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 3.291422 3.870230
TR1 -2771.341311 734.191706 -56.489018 -1877.960011 -883.404126
0.000000 239.558845 1.225989 -250.755020 0.000000 -2771.337817
-2771.334323 0.000000
EXC 0.000000 -1339.301429 -1320.816258 -1334.195661 -1336.216182
-1336.837416
TOT: 8279.4 -2771.3378 -2752.8526
DFT: 8279.4 -2752.8526 -2771.3378 -2766.2320 -2768.2526
-2768.8738
FOR: 1 -0.0172651 0.7694832 -0.0440831
FOR: 2 -0.0218503 -0.7707220 -0.0179744
convergence: 5.080565 0.001606 0.000164606 0.000 0.000 1.090
MOM 0.985808635460537985 ( 10.9929043174069374 10.0070956819463994 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 2.159063 2.129326
TR1 -2771.345785 733.797902 -55.858998 -1878.328966 -883.408886
0.000000 239.558845 1.225989 -250.385277 0.000000 -2771.342040
-2771.338295 0.000000
EXC 0.000000 -1339.434758 -1320.896045 -1334.195661 -1336.216182
-1336.837416
TOT: 8447.3 -2771.3420 -2752.8033
DFT: 8447.3 -2752.8033 -2771.3420 -2766.1029 -2768.1235
-2768.7447
FOR: 1 -0.0172651 0.7694832 -0.0440831
FOR: 2 -0.0218503 -0.7707220 -0.0179744
convergence: 3.032422 0.001565 -0.003971859 0.000 0.000 1.090
MOM 0.986546628940633497 ( 10.9932733140606871 10.0067266851200536 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 0.232025 0.244597
TR1 -2771.347047 733.911871 -55.754208 -1878.455081 -883.410110
0.000000 239.558845 1.225989 -250.259432 0.000000 -2771.343419
-2771.339790 0.000000
EXC 0.000000 -1339.414590 -1320.871919 -1334.195661 -1336.216182
-1336.837416
TOT: 8644.6 -2771.3434 -2752.8007
DFT: 8644.6 -2752.8007 -2771.3434 -2766.1245 -2768.1450
-2768.7662
FOR: 1 -0.0150963 -3.3383485 0.0386829
FOR: 2 -0.0435734 3.3061683 -0.1237142
convergence: 0.337140 0.000800 -0.001495021 5.789 1.232 4.700
MOM 0.987241598538290077 ( 10.9936207990418300 10.0063792005035399 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 0.351199 0.335631
TR1 -2771.346431 734.067254 -56.470316 -1877.842145 -883.418627
0.000000 239.558845 1.225989 -250.863423 0.000000 -2771.342897
-2771.339363 0.000000
EXC 0.000000 -1339.314750 -1320.772874 -1334.195661 -1336.216182
-1336.837416
TOT: 8841.9 -2771.3429 -2752.8010
DFT: 8841.9 -2752.8010 -2771.3429 -2766.2238 -2768.2443
-2768.8656
FOR: 1 -0.0152689 -2.6692285 0.0296179
FOR: 2 -0.0323056 2.6626505 -0.0928852
convergence: 0.485787 0.000577 0.000427699 0.929 0.246 3.772
MOM 0.986797947398821762 ( 10.9933989733178397 10.0066010259190179 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 0.004031 0.008858
TR1 -2771.346414 734.038743 -56.427470 -1877.866300 -883.418201
0.000000 239.558845 1.225989 -250.839616 0.000000 -2771.342849
-2771.339284 0.000000
EXC 0.000000 -1339.327719 -1320.785203 -1334.218689 -1336.237822
-1336.858547
TOT: 9095.6 -2771.3428 -2752.8003
DFT: 9095.6 -2752.8003 -2771.3428 -2766.2338 -2768.2530
-2768.8737
FOR: 1 0.0014392 0.1161638 0.0001096
FOR: 2 0.0035545 -0.1122883 0.0076089
convergence: 0.009732 0.000200 0.000078234 3.933 24.312 0.162
MOM 0.986542400706102995 ( 10.9932712002298647 10.0067287995237617 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.000745 0.000487
TR1 -2771.346412 734.032413 -56.397220 -1877.891232 -883.417883
0.000000 239.558845 1.225989 -250.814992 0.000000 -2771.342843
-2771.339274 0.000000
EXC 0.000000 -1339.332167 -1320.789540 -1334.223132 -1336.242305
-1336.863044
TOT: 9382.0 -2771.3428 -2752.8002
DFT: 9382.0 -2752.8002 -2771.3428 -2766.2338 -2768.2530
-2768.8737
FOR: 1 0.0016938 0.1015182 0.0000785
FOR: 2 0.0036085 -0.0977947 0.0067453
convergence: 0.000890 0.000027 0.000010070 0.021 0.146 0.141
MOM 0.986648666965537657 ( 10.9933243334567337 10.0066756664911960 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.000306 0.000201
TR1 -2771.346408 734.037763 -56.414524 -1877.874094 -883.418335
0.000000 239.558845 1.225989 -250.831688 0.000000 -2771.342846
-2771.339283 0.000000
EXC 0.000000 -1339.329388 -1320.786565 -1334.220265 -1336.239521
-1336.860350
TOT: 9668.3 -2771.3428 -2752.8000
DFT: 9668.3 -2752.8000 -2771.3428 -2766.2337 -2768.2530
-2768.8738
FOR: 1 0.0016037 0.1123637 -0.0002463
FOR: 2 0.0041865 -0.1031632 0.0075403
convergence: 0.000366 0.000035 -0.000009196 0.012 0.079 0.153
MOM 0.986663727209263541 ( 10.9933318635651691 10.0066681363559056 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000081 0.000050
TR1 -2771.346408 734.037716 -56.412338 -1877.875485 -883.418343
0.000000 239.558845 1.225989 -250.830289 0.000000 -2771.342846
-2771.339283 0.000000
EXC 0.000000 -1339.329740 -1320.786877 -1334.220607 -1336.239879
-1336.860714
TOT: 9945.2 -2771.3428 -2752.8000
DFT: 9945.2 -2752.8000 -2771.3428 -2766.2337 -2768.2530
-2768.8738
FOR: 1 0.0015746 0.1096150 -0.0003546
FOR: 2 0.0041345 -0.1009380 0.0072162
convergence: 0.000095 0.000002 -0.000000043 0.004 0.024 0.149
ICGRAD: 3 -2771.34284573 0.149250 0.00000000 0.000000 pn
01 0.0383 1.0000 0.0000 0.0628 0.9993
STEP,FORCE 0.012199 0.149250 -2771.342846
Ion123 1 1 1 0.00104160 -0.05537643 0.00328557 1.0 1.0 1.0
Ion123 2 2 1 0.00081035 0.05374482 0.00076591 1.0 1.0 1.0
MOM 0.986666163102224658 ( 10.9933330820479149 10.0066669189456903 )
------------------------------------------------------------------
------------------------------------------------------------------
0.284788727046333019E-12
TR1 -2771.561626 731.970390 -60.753133 -1877.888943 -883.416141
0.000000 243.885994 1.225989 -255.356151 0.000000 -2771.555440
-2771.549253 0.000000
EXC 0.000000 -1339.332917 -1320.793004 -1334.223281 -1336.241247
-1336.861710
TOT: 10306.8 -2771.5554 -2753.0155
DFT: 10306.8 -2753.0155 -2771.5554 -2766.4458 -2768.4638
-2769.0842
FOR: 1 0.0328495 6.9529550 -0.0842142
FOR: 2 0.1182272 -6.7818852 0.2779416
convergence: 0.000000 0.018822 -0.209969581 9.569 0.985 9.718
MOM 0.986669119765355873 ( 10.9933345597149117 10.0066654399495558 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 141.680840 143.051860
TR1 -2771.395465 733.057450 -60.155894 -1878.788434 -883.350130
0.000000 243.885994 1.225989 -254.359018 0.000000 -2771.390532
-2771.385599 0.000000
EXC 0.000000 -1339.318382 -1321.019766 -1334.223281 -1336.241247
-1336.861710
TOT: 10507.3 -2771.3905 -2753.0919
DFT: 10507.3 -2753.0919 -2771.3905 -2766.2954 -2768.3134
-2768.9339
FOR: 1 -0.0216792 -0.3487626 -0.0292695
FOR: 2 -0.0340858 0.3426792 -0.0534947
convergence: 201.338757 0.008677 0.163654070 10.209 20.649 0.494
MOM 0.992893647552921976 ( 10.9964468237110147 10.0035531761580927 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 88.407045 86.366921
TR1 -2771.331760 734.842789 -56.685521 -1882.454019 -883.365805
0.000000 243.885994 1.225989 -250.617261 0.000000 -2771.328431
-2771.325102 0.000000
EXC 0.000000 -1339.263433 -1320.849185 -1334.223281 -1336.241247
-1336.861710
TOT: 10675.2 -2771.3284 -2752.9142
DFT: 10675.2 -2752.9142 -2771.3284 -2766.2883 -2768.3062
-2768.9267
FOR: 1 -0.0216792 -0.3487626 -0.0292695
FOR: 2 -0.0340858 0.3426792 -0.0534947
convergence: 123.592276 0.011261 0.060496713 0.000 0.000 0.494
MOM 0.991868150614768851 ( 10.9959340750418821 10.0040659244271133 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 5.578997 6.777742
TR1 -2771.335780 734.213418 -57.045917 -1881.929099 -883.376371
0.000000 243.885994 1.225989 -251.134742 0.000000 -2771.332004
-2771.328229 0.000000
EXC 0.000000 -1339.327239 -1320.883133 -1334.223281 -1336.241247
-1336.861710
TOT: 10843.3 -2771.3320 -2752.8879
DFT: 10843.3 -2752.8879 -2771.3320 -2766.2280 -2768.2460
-2768.8665
FOR: 1 -0.0216792 -0.3487626 -0.0292695
FOR: 2 -0.0340858 0.3426792 -0.0534947
convergence: 8.778553 0.002726 -0.003126485 0.000 0.000 0.494
MOM 0.987067014910234519 ( 10.9935335071862514 10.0064664922760169 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 3.819384 3.812605
TR1 -2771.346138 733.592596 -56.093069 -1882.516404 -883.383035
0.000000 243.885994 1.225989 -250.550134 0.000000 -2771.341864
-2771.337590 0.000000
EXC 0.000000 -1339.519965 -1320.996414 -1334.223281 -1336.241247
-1336.861710
TOT: 11011.2 -2771.3419 -2752.8183
DFT: 11011.2 -2752.8183 -2771.3419 -2766.0452 -2768.0631
-2768.6836
FOR: 1 -0.0216792 -0.3487626 -0.0292695
FOR: 2 -0.0340858 0.3426792 -0.0534947
convergence: 5.396633 0.003160 -0.009361507 0.000 0.000 0.494
MOM 0.988012728488897096 ( 10.9940063643173946 10.0059936358284975 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 0.471848 0.517938
TR1 -2771.348489 733.770360 -55.939731 -1882.701150 -883.385066
0.000000 243.885994 1.225989 -250.366174 0.000000 -2771.344449
-2771.340409 0.000000
EXC 0.000000 -1339.489022 -1320.957346 -1334.223281 -1336.241247
-1336.861710
TOT: 11179.4 -2771.3444 -2752.8128
DFT: 11179.4 -2752.8128 -2771.3444 -2766.0787 -2768.0967
-2768.7171
FOR: 1 -0.0216792 -0.3487626 -0.0292695
FOR: 2 -0.0340858 0.3426792 -0.0534947
convergence: 0.700643 0.001617 -0.002818344 0.000 0.000 0.494
MOM 0.989051593565486442 ( 10.9945257965485705 10.0054742029830841 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 0.789370 0.755993
TR1 -2771.347132 734.034415 -57.188709 -1881.619159 -883.400319
0.000000 243.885994 1.225989 -251.431930 0.000000 -2771.343279
-2771.339425 0.000000
EXC 0.000000 -1339.319117 -1320.788416 -1334.223281 -1336.241247
-1336.861710
TOT: 11347.7 -2771.3433 -2752.8126
DFT: 11347.7 -2752.8126 -2771.3433 -2766.2474 -2768.2654
-2768.8859
FOR: 1 -0.0216792 -0.3487626 -0.0292695
FOR: 2 -0.0340858 0.3426792 -0.0534947
convergence: 1.092991 0.001180 0.000983201 0.000 0.000 0.494
MOM 0.988361949008632834 ( 10.9941809745436547 10.0058190255350219 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 0.019095 0.024829
TR1 -2771.347076 733.955579 -56.904655 -1881.847842 -883.397102
0.000000 243.885994 1.225989 -251.206242 0.000000 -2771.343140
-2771.339204 0.000000
EXC 0.000000 -1339.366822 -1320.834831 -1334.257471 -1336.273485
-1336.893199
TOT: 11601.4 -2771.3431 -2752.8111
DFT: 11601.4 -2752.8111 -2771.3431 -2766.2338 -2768.2498
-2768.8695
FOR: 1 0.0024779 -0.0257066 0.0030563
FOR: 2 0.0035355 0.0271417 0.0037520
convergence: 0.031322 0.000543 0.000221619 0.459 12.085 0.038
MOM 0.987911646511641095 ( 10.9939558228001815 10.0060441762885404 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.000566 0.000573
TR1 -2771.347072 733.944290 -56.878559 -1881.868394 -883.396862
0.000000 243.885994 1.225989 -251.185918 0.000000 -2771.343132
-2771.339191 0.000000
EXC 0.000000 -1339.370906 -1320.838805 -1334.261543 -1336.277597
-1336.897345
TOT: 11887.6 -2771.3431 -2752.8110
DFT: 11887.6 -2752.8110 -2771.3431 -2766.2338 -2768.2498
-2768.8696
FOR: 1 0.0023433 -0.0400062 0.0032965
FOR: 2 0.0034642 0.0411964 0.0030027
convergence: 0.000806 0.000030 0.000012510 0.020 0.347 0.058
MOM 0.988144330673554450 ( 10.9940721649724331 10.0059278342988787 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.000593 0.000626
TR1 -2771.347065 733.957972 -56.936395 -1881.814798 -883.397952
0.000000 243.885994 1.225989 -251.238443 0.000000 -2771.343137
-2771.339210 0.000000
EXC 0.000000 -1339.362404 -1320.830144 -1334.252915 -1336.269024
-1336.888866
TOT: 12174.0 -2771.3431 -2752.8109
DFT: 12174.0 -2752.8109 -2771.3431 -2766.2336 -2768.2498
-2768.8696
FOR: 1 0.0020868 -0.0137302 0.0026529
FOR: 2 0.0041268 0.0206475 0.0041805
convergence: 0.000862 0.000077 -0.000018382 0.033 1.299 0.026
MOM 0.988161553220582078 ( 10.9940807765602369 10.0059192233396548 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000758 0.000452
TR1 -2771.347063 733.962578 -56.942329 -1881.805213 -883.398460
0.000000 243.885994 1.225989 -251.247525 0.000000 -2771.343139
-2771.339215 0.000000
EXC 0.000000 -1339.361231 -1320.828695 -1334.251639 -1336.267850
-1336.887775
TOT: 12460.2 -2771.3431 -2752.8106
DFT: 12460.2 -2752.8106 -2771.3431 -2766.2335 -2768.2498
-2768.8697
FOR: 1 0.0018676 -0.0172741 0.0025919
FOR: 2 0.0040589 0.0271418 0.0040849
convergence: 0.000882 0.000023 -0.000005678 0.007 0.225 0.033
MOM 0.988140783275476053 ( 10.9940703917135032 10.0059296084380271 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000324 0.000289
TR1 -2771.347062 733.955879 -56.915868 -1881.827208 -883.398138
0.000000 243.885994 1.225989 -251.225842 0.000000 -2771.343134
-2771.339205 0.000000
EXC 0.000000 -1339.365354 -1320.832751 -1334.255775 -1336.272010
-1336.891931
TOT: 12746.5 -2771.3431 -2752.8105
DFT: 12746.5 -2752.8105 -2771.3431 -2766.2336 -2768.2498
-2768.8697
FOR: 1 0.0015644 -0.0291009 0.0023681
FOR: 2 0.0037542 0.0355487 0.0032467
convergence: 0.000434 0.000032 0.000009870 0.015 0.314 0.046
MOM 0.988141627180770143 ( 10.9940708137058376 10.0059291865250675 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000013 0.000013
TR1 -2771.347062 733.956303 -56.917985 -1881.825212 -883.398151
0.000000 243.885994 1.225989 -251.227827 0.000000 -2771.343135
-2771.339208 0.000000
EXC 0.000000 -1339.365197 -1320.832597 -1334.255619 -1336.271855
-1336.891776
TOT: 13021.6 -2771.3431 -2752.8105
DFT: 13021.6 -2752.8105 -2771.3431 -2766.2336 -2768.2498
-2768.8697
FOR: 1 0.0013968 -0.0282803 0.0021422
FOR: 2 0.0037644 0.0330551 0.0031846
convergence: 0.000018 0.000007 -0.000002372 0.003 0.060 0.044
MOM 0.988157240039139850 ( 10.9940786203767651 10.0059213803376252 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000010 0.000003
TR1 -2771.347062 733.955451 -56.913195 -1881.829762 -883.398062
0.000000 243.885994 1.225989 -251.223365 0.000000 -2771.343135
-2771.339207 0.000000
EXC 0.000000 -1339.365829 -1320.833230 -1334.256256 -1336.272493
-1336.892411
TOT: 13290.6 -2771.3431 -2752.8105
DFT: 13290.6 -2752.8105 -2771.3431 -2766.2336 -2768.2498
-2768.8697
FOR: 1 0.0015336 -0.0314721 0.0023589
FOR: 2 0.0038045 0.0358453 0.0032034
convergence: 0.000010 0.000002 0.000000352 0.004 0.088 0.048
MOM 0.988157248664867538 ( 10.9940786243623396 10.0059213756974721 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000006 0.000010
TR1 -2771.347062 733.955352 -56.915206 -1881.828223 -883.398062
0.000000 243.885994 1.225989 -251.224906 0.000000 -2771.343135
-2771.339209 0.000000
EXC 0.000000 -1339.365607 -1320.833013 -1334.256034 -1336.272270
-1336.892186
TOT: 13558.0 -2771.3431 -2752.8105
DFT: 13558.0 -2752.8105 -2771.3431 -2766.2336 -2768.2498
-2768.8697
FOR: 1 0.0018235 -0.0297052 0.0027894
FOR: 2 0.0038759 0.0351698 0.0035864
convergence: 0.000011 0.000003 -0.000001094 0.002 0.043 0.046
cubfit_2pt: -2771.34284573 0.001819 -2771.34313540 -0.000557 :: -2771.3427
-0.0018 0.0012 0.0000 -2771.3428 -0.0018 0.0022 -0.0007 12 0.7656
-0.0007
ICGRAD: 4 -2771.34284573 0.149250 -2771.34313540 0.046458 c-
12 0.0383 0.7656 0.0000 0.0000 0.0000
STEP,FORCE 0.002859 0.046458 -2771.343135
Ion123 1 1 1 0.00104119 -0.05546165 0.00328668 1.0 1.0 1.0
Ion123 2 2 1 0.00080881 0.05382798 0.00076204 1.0 1.0 1.0
MOM 0.988159555896748643 ( 10.9940797778867285 10.0059202219899799 )
------------------------------------------------------------------
------------------------------------------------------------------
0.283163932923668425E-12
TR1 -2771.359058 734.395811 -55.883550 -1881.826990 -883.397124
0.000000 242.866619 1.225989 -250.220496 0.000000 -2771.355530
-2771.352002 0.000000
EXC 0.000000 -1339.363492 -1320.830048 -1334.254041 -1336.270626
-1336.890639
TOT: 13920.2 -2771.3555 -2752.8221
DFT: 13920.2 -2752.8221 -2771.3555 -2766.2461 -2768.2627
-2768.8827
FOR: 1 -0.0060419 -1.6550399 0.0220111
FOR: 2 -0.0234514 1.6202668 -0.0616062
convergence: 0.000000 0.002842 -0.012793944 2.271 0.980 2.317
MOM 0.988160272995395772 ( 10.9940801362104370 10.0059198632150412 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 8.053417 7.972673
TR1 -2771.350994 734.228124 -56.097100 -1881.591171 -883.395405
0.000000 242.866619 1.225989 -250.449717 0.000000 -2771.347340
-2771.343686 0.000000
EXC 0.000000 -1339.377444 -1320.871853 -1334.254041 -1336.270626
-1336.890639
TOT: 14120.0 -2771.3473 -2752.8417
DFT: 14120.0 -2752.8417 -2771.3473 -2766.2239 -2768.2405
-2768.8605
FOR: 1 0.0030366 4.1723042 -0.0794882
FOR: 2 0.0238648 -4.1618672 0.1057977
convergence: 11.332301 0.000759 0.008316470 8.212 1.393 5.895
MOM 0.986508268121738752 ( 10.9932541337205674 10.0067458655988286 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 4.886075 4.788992
TR1 -2771.346329 733.811649 -56.847608 -1880.774181 -883.404165
0.000000 242.866619 1.225989 -251.252657 0.000000 -2771.342362
-2771.338395 0.000000
EXC 0.000000 -1339.388306 -1320.862505 -1334.254041 -1336.270626
-1336.890639
TOT: 14287.5 -2771.3424 -2752.8166
DFT: 14287.5 -2752.8166 -2771.3424 -2766.2081 -2768.2247
-2768.8447
FOR: 1 0.0030366 4.1723042 -0.0794882
FOR: 2 0.0238648 -4.1618672 0.1057977
convergence: 6.841650 0.002325 0.005290752 0.000 0.000 5.895
MOM 0.986745230129413287 ( 10.9933726152154438 10.0066273850860306 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 0.322345 0.382529
TR1 -2771.346469 733.965239 -56.726479 -1880.937673 -883.403067
0.000000 242.866619 1.225989 -251.090649 0.000000 -2771.342625
-2771.338781 0.000000
EXC 0.000000 -1339.369029 -1320.841221 -1334.254041 -1336.270626
-1336.890639
TOT: 14455.2 -2771.3426 -2752.8148
DFT: 14455.2 -2752.8148 -2771.3426 -2766.2276 -2768.2442
-2768.8642
FOR: 1 0.0030366 4.1723042 -0.0794882
FOR: 2 0.0238648 -4.1618672 0.1057977
convergence: 0.500234 0.000859 -0.000385295 0.000 0.000 5.895
MOM 0.988211271837867500 ( 10.9941056359120601 10.0058943640741926 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 0.236078 0.226226
TR1 -2771.346971 734.031510 -56.914531 -1880.810134 -883.404107
0.000000 242.866619 1.225989 -251.217766 0.000000 -2771.343185
-2771.339399 0.000000
EXC 0.000000 -1339.334561 -1320.800876 -1334.254041 -1336.270626
-1336.890639
TOT: 14652.2 -2771.3432 -2752.8095
DFT: 14652.2 -2752.8095 -2771.3432 -2766.2627 -2768.2792
-2768.8993
FOR: 1 0.0063731 0.8372630 -0.0075260
FOR: 2 0.0166129 -0.8223713 0.0357217
convergence: 0.326972 0.000357 -0.000618464 4.721 4.020 1.174
MOM 0.987774723509303954 ( 10.9938873615634201 10.0061126380541161 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 0.022940 0.023571
TR1 -2771.347157 734.006606 -56.952155 -1880.771067 -883.404028
0.000000 242.866619 1.225989 -251.257044 0.000000 -2771.343344
-2771.339531 0.000000
EXC 0.000000 -1339.336444 -1320.802005 -1334.227050 -1336.243827
-1336.863924
TOT: 14905.7 -2771.3433 -2752.8089
DFT: 14905.7 -2752.8089 -2771.3433 -2766.2340 -2768.2507
-2768.8708
FOR: 1 0.0023586 0.1152992 0.0004484
FOR: 2 0.0060992 -0.1013923 0.0091473
convergence: 0.032891 0.000190 -0.000132439 1.021 6.630 0.154
MOM 0.987660090734463481 ( 10.9938300454534570 10.0061699547189935 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 0.025307 0.024602
TR1 -2771.347120 733.963306 -56.756821 -1880.932887 -883.402114
0.000000 242.866619 1.225989 -251.097041 0.000000 -2771.343277
-2771.339435 0.000000
EXC 0.000000 -1339.363755 -1320.828732 -1334.254354 -1336.271322
-1336.891445
TOT: 15191.6 -2771.3433 -2752.8083
DFT: 15191.6 -2752.8083 -2771.3433 -2766.2339 -2768.2508
-2768.8710
FOR: 1 0.0019091 0.0134764 0.0017683
FOR: 2 0.0031279 -0.0080714 0.0032308
convergence: 0.035294 0.000188 0.000096821 0.138 8.358 0.017
MOM 0.987759700334564172 ( 10.9938798497560892 10.0061201494215251 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 0.000267 0.000343
TR1 -2771.347117 733.969973 -56.771927 -1880.922397 -883.402277
0.000000 242.866619 1.225989 -251.107384 0.000000 -2771.343284
-2771.339450 0.000000
EXC 0.000000 -1339.360277 -1320.825347 -1334.250861 -1336.267799
-1336.887931
TOT: 15477.7 -2771.3433 -2752.8084
DFT: 15477.7 -2752.8084 -2771.3433 -2766.2339 -2768.2508
-2768.8709
FOR: 1 0.0016972 0.0033109 0.0017831
FOR: 2 0.0032756 0.0023905 0.0031957
convergence: 0.000435 0.000059 -0.000015689 0.015 2.208 0.007
MOM 0.987838775202870778 ( 10.9939193877648176 10.0060806125619468 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.000147 0.000063
TR1 -2771.347117 733.975991 -56.799760 -1880.898526 -883.402614
0.000000 242.866619 1.225989 -251.130927 0.000000 -2771.343288
-2771.339459 0.000000
EXC 0.000000 -1339.356360 -1320.821478 -1334.246928 -1336.263844
-1336.883973
TOT: 15763.6 -2771.3433 -2752.8084
DFT: 15763.6 -2752.8084 -2771.3433 -2766.2339 -2768.2508
-2768.8709
FOR: 1 0.0017636 0.0156218 0.0015773
FOR: 2 0.0037864 -0.0091889 0.0041855
convergence: 0.000160 0.000027 -0.000008488 0.017 0.885 0.019
MOM 0.987815612220902750 ( 10.9939078061894584 10.0060921939685556 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.000175 0.000226
TR1 -2771.347116 733.976954 -56.801518 -1880.893786 -883.402893
0.000000 242.866619 1.225989 -251.135385 0.000000 -2771.343286
-2771.339457 0.000000
EXC 0.000000 -1339.356121 -1320.821124 -1334.246649 -1336.263590
-1336.883713
TOT: 16045.9 -2771.3433 -2752.8083
DFT: 16045.9 -2752.8083 -2771.3433 -2766.2338 -2768.2508
-2768.8709
FOR: 1 0.0016951 0.0045565 0.0014742
FOR: 2 0.0039447 0.0003565 0.0043203
convergence: 0.000286 0.000003 0.000002082 0.015 1.884 0.008
MOM 0.987803618450731946 ( 10.9939018087702145 10.0060981903194826 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000023 0.000029
TR1 -2771.347116 733.976729 -56.799259 -1880.895877 -883.402848
0.000000 242.866619 1.225989 -251.133339 0.000000 -2771.343286
-2771.339456 0.000000
EXC 0.000000 -1339.356487 -1320.821492 -1334.247019 -1336.263961
-1336.884085
TOT: 16307.9 -2771.3433 -2752.8083
DFT: 16307.9 -2752.8083 -2771.3433 -2766.2338 -2768.2508
-2768.8709
FOR: 1 0.0016642 0.0053615 0.0014751
FOR: 2 0.0039237 -0.0002518 0.0042623
convergence: 0.000037 0.000003 0.000000762 0.001 0.123 0.008
MOM 0.987799341117444385 ( 10.9938996704282665 10.0061003293108222 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000018 0.000025
TR1 -2771.347116 733.975318 -56.793454 -1880.900439 -883.402795
0.000000 242.866619 1.225989 -251.128828 0.000000 -2771.343285
-2771.339454 0.000000
EXC 0.000000 -1339.357416 -1320.822400 -1334.247951 -1336.264900
-1336.885027
TOT: 16580.9 -2771.3433 -2752.8083
DFT: 16580.9 -2752.8083 -2771.3433 -2766.2338 -2768.2508
-2768.8709
FOR: 1 0.0016950 0.0033075 0.0017791
FOR: 2 0.0037343 0.0024473 0.0041321
convergence: 0.000031 0.000006 0.000001896 0.003 0.465 0.007
MOM 0.987801048722481312 ( 10.9939005245807166 10.0060994758582353 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000000 0.000001
TR1 -2771.347116 733.975328 -56.794630 -1880.899219 -883.402826
0.000000 242.866619 1.225989 -251.130018 0.000000 -2771.343285
-2771.339455 0.000000
EXC 0.000000 -1339.357249 -1320.822228 -1334.247781 -1336.264732
-1336.884859
TOT: 16848.2 -2771.3433 -2752.8083
DFT: 16848.2 -2752.8083 -2771.3433 -2766.2338 -2768.2508
-2768.8709
FOR: 1 0.0016565 0.0032336 0.0017091
FOR: 2 0.0037716 0.0024778 0.0041279
convergence: 0.000001 0.000002 -0.000000466 0.000 0.016 0.007
STEP,FORCE (ionmov: no step) 0.000000 0.007316 -2771.343285
MOM 0.987804043378989860 ( 10.9939020217155221 10.0060979783365323 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000000 0.000000
TR1 -2771.347116 733.975129 -56.793797 -1880.899798 -883.402820
0.000000 242.866619 1.225989 -251.129444 0.000000 -2771.343285
-2771.339454 0.000000
EXC 0.000000 -1339.357420 -1320.822391 -1334.247951 -1336.264904
-1336.885032
TOT: 17099.5 -2771.3433 -2752.8083
DFT: 17099.5 -2752.8083 -2771.3433 -2766.2338 -2768.2508
-2768.8709
FOR: 1 0.0016530 0.0032578 0.0017067
FOR: 2 0.0037768 0.0024709 0.0041258
STEP stopping 0.007316 -2771.343285
convergence: 0.000000 0.000002 0.000000522 0.000 0.004 0.007
MOM 0.987803160716369533 ( 10.9939015804137057 10.0060984196973362 )
ANALYSIS PART OF CODE
EIG Nb Nkpt Eigen value Occupation
EIG 1 1 -2.7378735847 1.0000000000
EIG 2 1 -1.7601931913 1.0000000000
EIG 3 1 -1.7600337801 1.0000000000
EIG 4 1 -1.0845524057 0.9999999996
EIG 5 1 -1.0844323536 0.9999999996
EIG 6 1 -0.8421276805 0.9999999515
EIG 7 1 -0.8420058574 0.9999999514
EIG 8 1 -0.4858874217 0.9999397982
EIG 9 1 -0.4856592137 0.9999395228
EIG 10 1 -0.4732861528 0.9999225440
EIG 11 1 -0.2563461711 0.9941002227
EIG 12 1 2.2977763333 0.0000000000
EIG 13 1 6.0319926463 0.0000000000
EIG 14 1 6.0345245390 0.0000000000
EIG 15 1 6.5211842357 0.0000000000
EIG 16 1 8.2466661396 0.0000000000
EIG 17 1 8.2484135536 0.0000000000
EIG 18 1 9.7279809965 0.0000000000
EIG 19 1 10.1882904968 0.0000000000
EIG 20 1 10.6250172766 0.0000000000
EIG 1 2 -2.6480101815 1.0000000000
EIG 2 2 -1.6237557931 1.0000000000
EIG 3 2 -1.6235805736 1.0000000000
EIG 4 2 -0.7954428156 0.9999998767
EIG 5 2 -0.7952328175 0.9999998762
EIG 6 2 -0.5620405978 0.9999868728
EIG 7 2 -0.5618385015 0.9999868196
EIG 8 2 -0.3989240474 0.9996573577
EIG 9 2 -0.3987733097 0.9996563236
EIG 10 2 -0.2526901466 0.9936555042
EIG 11 2 0.2158840925 0.0131553794
EIG 12 2 2.5025670815 0.0000000000
EIG 13 2 6.4394885557 0.0000000000
EIG 14 2 6.4409660255 0.0000000000
EIG 15 2 6.6857968821 0.0000000000
EIG 16 2 8.6061261493 0.0000000000
EIG 17 2 8.6080386972 0.0000000000
EIG 18 2 9.9865813385 0.0000000000
EIG 19 2 10.2932715577 0.0000000000
EIG 20 2 10.8235203754 0.0000000000
Ionxyz 1 1 1 0.024989 -1.331080 0.072307 1.0 1.0 1.0 79 1 1
0.0000 0.0000 0.0000
Ionxyz 2 2 1 0.019411 1.291871 0.016765 1.0 1.0 1.0 79 2 1
0.0000 0.0000 0.0000
PAR: Gathering slave wavefunctions on master
WFG: created WaveFunction in netCDF file
Wannier: kpoints in direction n 1 1
TIM: Number of iterations = 69
TIM: Seconds User: 17219.4 System: 0.0 U+S: 17219.4
TIM: Setup 2.8% 488.9 CPU seconds ( 7.086 sec/iter)
TIM: damden 66.7% 11484.6 CPU seconds ( 166.443 sec/iter)
TIM: localF 7.6% 1300.3 CPU seconds ( 18.845 sec/iter)
TIM: nsc energy 22.0% 3785.6 CPU seconds ( 54.863 sec/iter)
TIM: Analysis 0.5% 81.6 CPU seconds ( 1.182 sec/iter)
TIM: libtos 0.5% 78.4 CPU seconds ( 1.136 sec/iter)
TIM: ------ ---------------------
TIM: Sum 100.0% 17219.4 CPU seconds ( 249.556 sec/iter)
TIM: ====== =====================
TIM:
TIM: Timing of some individual parts
TIM: nonlocF 7.4% 1273.4 CPU seconds ( 18.455 sec/iter)
TIM: -vkbloop 0.6% 100.9 CPU seconds ( 1.462 sec/iter)
TIM: -newdd 6.8% 1172.5 CPU seconds ( 16.993 sec/iter)
TIM: Ewald 0.0% 0.1 CPU seconds ( 0.002 sec/iter)
TIM: cal_bec 1.2% 208.4 CPU seconds ( 3.020 sec/iter)
TIM: -loop1 0.5% 79.4 CPU seconds ( 1.151 sec/iter)
TIM: V_NL 1.2% 199.3 CPU seconds ( 2.888 sec/iter)
TIM: V_NL1 1.1% 192.9 CPU seconds ( 2.796 sec/iter)
TIM: V_NL2 0.3% 53.1 CPU seconds ( 0.769 sec/iter)
TIM:
TIM: Timing of individual parts of damden
TIM: damden 40.0% 6884.6 CPU seconds ( 99.777 sec/iter)
TIM: -addusdens 3.3% 564.6 CPU seconds ( 8.183 sec/iter)
TIM: -nonlocF 7.4% 1273.4 CPU seconds ( 18.455 sec/iter)
TIM: -newd 6.7% 1145.9 CPU seconds ( 16.608 sec/iter)
TIM: --ddot 2.0% 345.4 CPU seconds ( 5.005 sec/iter)
TIM: -tidyup 13.3% 2292.6 CPU seconds ( 33.226 sec/iter)
TIM: H_diagonal 26.7% 4600.0 CPU seconds ( 66.666 sec/iter)
TIM: -apply_H 24.0% 4137.1 CPU seconds ( 59.958 sec/iter)
TIM: -vnlwav 3.2% 549.2 CPU seconds ( 7.959 sec/iter)
TIM: -wf_FFT 16.9% 2914.5 CPU seconds ( 42.239 sec/iter)
TIM: -Updat_wf 0.2% 39.7 CPU seconds ( 0.576 sec/iter)
TIM: -diag_HEEV 0.0% 0.1 CPU seconds ( 0.002 sec/iter)
TIM: -BLAS_ops 2.8% 478.7 CPU seconds ( 6.937 sec/iter)
TIM: -Restart 0.7% 122.8 CPU seconds ( 1.780 sec/iter)
TIM: -Eig. proj 0.0% 0.1 CPU seconds ( 0.002 sec/iter)
TIM: -Residual 0.7% 127.0 CPU seconds ( 1.840 sec/iter)
TIM: Subroutine apply_H was called 225 times ( 18.387 sec/call)
TIM: -Form_BHB 0.2% 39.4 CPU seconds ( 0.571 sec/iter)
TIM: -vec_rotat 0.6% 101.4 CPU seconds ( 1.470 sec/iter)
TIM: -residual 0.7% 127.0 CPU seconds ( 1.840 sec/iter)
TIM: MessPass 0.1% 19.5 CPU seconds ( 0.283 sec/iter)
clexit: exiting the program
PAR: msexit: Message-passing time= 19.530 CPU seconds
PAR: msexit halting Master

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PAR: Hosts in this parallel machine:

PAR: host no. 1 (hostid= 0) hostname= s01c5b12-gigabit1.sd

PAR: Initialized libtos using MPI

FILE_IO: Reading netCDF formatted input from file: ./tmpxSy2zp

Structure: lattice scaling factor = 1.00000000

Structure: no spherical constrained pair was found

tmp_read: ------------------------- input summary -------------------------

PAD: ecut (wave function cutoff) = 340.1000 eV

density_mixing: Updating charge using Pulay mixing

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