./iterations/neb1_max2_image01_iter68_OUTCAR.out output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.26 23:03:20
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 1.11 0.73 0.32
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.110 0.536 0.566- 5 1.64 8 1.71 6 2.14
2 0.931 0.373 0.463- 20 1.20 9 2.07
3 0.229 0.599 0.422-
4 0.768 0.992 0.935-
5 0.018 0.546 0.493- 22 0.55 8 1.26 13 1.48 1 1.64
6 0.215 0.415 0.574- 18 1.58 1 2.14
7 0.188 0.099 0.331-
8 0.000 0.504 0.586- 14 1.03 5 1.26 22 1.64 1 1.71
9 0.873 0.346 0.617- 26 1.71 2 2.07
10 0.238 0.404 0.228-
11 0.766 0.852 0.024-
12 0.138 0.710 0.428-
13 0.039 0.666 0.479- 5 1.48
14 0.941 0.479 0.620- 8 1.03
15 0.004 0.465 0.332-
16 0.243 0.362 0.410-
17 0.121 0.279 0.549-
18 0.287 0.372 0.660- 6 1.58
19 0.732 0.002 0.274-
20 0.893 0.398 0.379- 2 1.20
21 0.352 0.195 0.210-
22 0.017 0.523 0.453- 5 0.55 8 1.64
23 0.068 0.397 0.660-
24 0.974 0.625 0.664-
25 0.777 0.412 0.681-
26 0.844 0.364 0.753- 9 1.71
27 0.768 0.225 0.659-
28 0.063 0.859 0.222-
29 0.367 0.806 0.433-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 12.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2160.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.110083660 0.536002880 0.565998780
0.931403200 0.373187220 0.462905990
0.229383590 0.598702010 0.422448060
0.768008520 0.991639500 0.935313270
0.017758540 0.546024610 0.492711710
0.214550540 0.414826140 0.574014610
0.188105580 0.098930510 0.331311990
0.000330610 0.503829150 0.586422650
0.872728920 0.345583170 0.616533200
0.238257210 0.403961020 0.227825850
0.765929820 0.851810040 0.024448460
0.138255650 0.709659490 0.427856290
0.039407390 0.665513820 0.478700180
0.940615000 0.478789570 0.620093440
0.003636670 0.464959920 0.332289710
0.242965370 0.362305580 0.410115000
0.121462740 0.278881900 0.549126820
0.286887010 0.371708640 0.659910110
0.731613420 0.001834810 0.273708380
0.893147770 0.398142240 0.379040910
0.351617550 0.195069680 0.209938590
0.017292100 0.523418740 0.452928220
0.067802000 0.396779860 0.660482830
0.974175410 0.624615940 0.663631600
0.776703260 0.411774030 0.681128700
0.843562880 0.363845960 0.753252940
0.768321930 0.224937860 0.659126160
0.063132600 0.859416330 0.221791700
0.367297460 0.805783510 0.433362330
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000
Length of vectors
0.066666667 0.041666667 0.041666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.000000 0.000000 0.041667 1.000000
0.000000 0.041667 0.041667 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47
number of dos NEDOS = 301 number of ions NIONS = 29
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 288000
max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120
support grid NGXF= 160 NGYF= 120 NGZF= 120
ions per type = 3 6 1 19
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 19.57 19.57*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.514E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 14.00 28.09 16.00 1.00
Ionic Valenz
ZVAL = 5.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 64.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.53E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 74.48 502.63
Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626
Thomas-Fermi vector in A = 1.517676
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 15
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.04166667 0.00000000 0.250
0.00000000 0.00000000 0.04166667 0.250
0.00000000 0.04166667 0.04166667 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.11008366 0.53600288 0.56599878
0.93140320 0.37318722 0.46290599
0.22938359 0.59870201 0.42244806
0.76800852 0.99163950 0.93531327
0.01775854 0.54602461 0.49271171
0.21455054 0.41482614 0.57401461
0.18810558 0.09893051 0.33131199
0.00033061 0.50382915 0.58642265
0.87272892 0.34558317 0.61653320
0.23825721 0.40396102 0.22782585
0.76592982 0.85181004 0.02444846
0.13825565 0.70965949 0.42785629
0.03940739 0.66551382 0.47870018
0.94061500 0.47878957 0.62009344
0.00363667 0.46495992 0.33228971
0.24296537 0.36230558 0.41011500
0.12146274 0.27888190 0.54912682
0.28688701 0.37170864 0.65991011
0.73161342 0.00183481 0.27370838
0.89314777 0.39814224 0.37904091
0.35161755 0.19506968 0.20993859
0.01729210 0.52341874 0.45292822
0.06780200 0.39677986 0.66048283
0.97417541 0.62461594 0.66363160
0.77670326 0.41177403 0.68112870
0.84356288 0.36384596 0.75325294
0.76832193 0.22493786 0.65912616
0.06313260 0.85941633 0.22179170
0.36729746 0.80578351 0.43336233
position of ions in cartesian coordinates (Angst):
1.65125490 6.43203456 6.79198536
13.97104800 4.47824664 5.55487188
3.44075385 7.18442412 5.06937672
11.52012780 11.89967400 11.22375924
0.26637810 6.55229532 5.91254052
3.21825810 4.97791368 6.88817532
2.82158370 1.18716612 3.97574388
0.00495915 6.04594980 7.03707180
13.09093380 4.14699804 7.39839840
3.57385815 4.84753224 2.73391020
11.48894730 10.22172048 0.29338152
2.07383475 8.51591388 5.13427548
0.59111085 7.98616584 5.74440216
14.10922500 5.74547484 7.44112128
0.05455005 5.57951904 3.98747652
3.64448055 4.34766696 4.92138000
1.82194110 3.34658280 6.58952184
4.30330515 4.46050368 7.91892132
10.97420130 0.02201772 3.28450056
13.39721655 4.77770688 4.54849092
5.27426325 2.34083616 2.51926308
0.25938150 6.28102488 5.43513864
1.01703000 4.76135832 7.92579396
14.61263115 7.49539128 7.96357920
11.65054890 4.94128836 8.17354440
12.65344320 4.36615152 9.03903528
11.52482895 2.69925432 7.90951392
0.94698900 10.31299596 2.66150040
5.50946190 9.66940212 5.20034796
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160
maximum and minimum number of plane-waves per node : 39297 39160
maximum number of plane-waves: 39297
maximum index in each direction:
IXMAX= 24 IYMAX= 19 IZMAX= 19
IXMIN= -24 IYMIN= -20 IZMIN= -20
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 411356. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3189. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 39 NGZ = 39
(NGX =160 NGY =120 NGZ =120)
gives a total of 74529 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 64.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2430
Maximum index for augmentation-charges 4335 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.137
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.4435566E+03 (-0.1513069E+04)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2800.94464663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.64839649
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.01081936
eigenvalues EBANDS = -285.60899636
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 443.55658091 eV
energy without entropy = 443.56740026 energy(sigma->0) = 443.56018736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.3423172E+03 (-0.3274470E+03)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2800.94464663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.64839649
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.03147054
eigenvalues EBANDS = -627.96851172
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.23935544 eV
energy without entropy = 101.20788490 energy(sigma->0) = 101.22886526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 553
total energy-change (2. order) :-0.1153086E+03 (-0.1062982E+03)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2800.94464663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.64839649
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.09031620
eigenvalues EBANDS = -743.15532395
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.06924354 eV
energy without entropy = -13.97892733 energy(sigma->0) = -14.03913814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1310808E+02 (-0.1128124E+02)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2800.94464663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.64839649
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.04253751
eigenvalues EBANDS = -756.31118228
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27.17732317 eV
energy without entropy = -27.13478566 energy(sigma->0) = -27.16314400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 538
total energy-change (2. order) :-0.8740997E+00 (-0.8205038E+00)
number of electron 63.9999904 magnetization
augmentation part 0.1842894 magnetization
Broyden mixing:
rms(total) = 0.12932E+02 rms(broyden)= 0.12932E+02
rms(prec ) = 0.13201E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2800.94464663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.64839649
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.04697662
eigenvalues EBANDS = -757.18084285
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28.05142285 eV
energy without entropy = -28.00444623 energy(sigma->0) = -28.03576398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1441231E+02 (-0.1524211E+02)
number of electron 64.0000002 magnetization
augmentation part -1.7677048 magnetization
Broyden mixing:
rms(total) = 0.49021E+01 rms(broyden)= 0.49000E+01
rms(prec ) = 0.62590E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0549
1.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2992.04695780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.71396695
PAW double counting = 15117.21918055 -15019.44878673
entropy T*S EENTRO = -0.03222175
eigenvalues EBANDS = -585.32216650
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.46372864 eV
energy without entropy = -42.43150688 energy(sigma->0) = -42.45298805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1064237E+02 (-0.1744590E+02)
number of electron 63.9999905 magnetization
augmentation part 0.6872354 magnetization
Broyden mixing:
rms(total) = 0.40204E+01 rms(broyden)= 0.40174E+01
rms(prec ) = 0.49621E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9307
1.4065 0.4549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2796.44978788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.81140560
PAW double counting = 20424.60971010 -20325.97166420
entropy T*S EENTRO = -0.05516116
eigenvalues EBANDS = -786.50385974
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.10610063 eV
energy without entropy = -53.05093947 energy(sigma->0) = -53.08771358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) : 0.3017878E+02 (-0.4145381E+01)
number of electron 63.9999903 magnetization
augmentation part 0.1164138 magnetization
Broyden mixing:
rms(total) = 0.22231E+01 rms(broyden)= 0.22219E+01
rms(prec ) = 0.29046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6957
1.3939 0.3767 0.3165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2876.95872154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.86722427
PAW double counting = 26562.40169307 -26464.77907568
entropy T*S EENTRO = -0.12598931
eigenvalues EBANDS = -678.78571000
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.92732254 eV
energy without entropy = -22.80133323 energy(sigma->0) = -22.88532610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.6780040E+01 (-0.1148392E+01)
number of electron 63.9999910 magnetization
augmentation part 0.1967296 magnetization
Broyden mixing:
rms(total) = 0.18765E+01 rms(broyden)= 0.18759E+01
rms(prec ) = 0.25829E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6214
1.3090 0.4583 0.4583 0.2599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2883.72856603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.41735167
PAW double counting = 26516.76949947 -26419.21363215
entropy T*S EENTRO = -0.07175243
eigenvalues EBANDS = -665.77343964
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.14728246 eV
energy without entropy = -16.07553002 energy(sigma->0) = -16.12336498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) : 0.3824217E+01 (-0.8606733E+00)
number of electron 63.9999910 magnetization
augmentation part 0.0075088 magnetization
Broyden mixing:
rms(total) = 0.16062E+01 rms(broyden)= 0.16058E+01
rms(prec ) = 0.22278E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6092
1.2492 0.6484 0.6484 0.3502 0.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2893.31771706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.89872262
PAW double counting = 25765.10993397 -25667.59687398
entropy T*S EENTRO = -0.01695892
eigenvalues EBANDS = -652.85342840
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.32306514 eV
energy without entropy = -12.30610622 energy(sigma->0) = -12.31741217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) : 0.4830664E+01 (-0.3846161E+00)
number of electron 63.9999923 magnetization
augmentation part -0.2647829 magnetization
Broyden mixing:
rms(total) = 0.16431E+01 rms(broyden)= 0.16416E+01
rms(prec ) = 0.22288E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5396
1.2652 0.6717 0.6717 0.3851 0.1219 0.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2914.41266073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.60223738
PAW double counting = 25180.58494337 -25083.16281687
entropy T*S EENTRO = -0.05119303
eigenvalues EBANDS = -627.50616822
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7.49240145 eV
energy without entropy = -7.44120842 energy(sigma->0) = -7.47533711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) : 0.1292430E+01 (-0.1881871E+00)
number of electron 63.9999925 magnetization
augmentation part -0.2950199 magnetization
Broyden mixing:
rms(total) = 0.14535E+01 rms(broyden)= 0.14534E+01
rms(prec ) = 0.19484E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5561
1.3642 0.7725 0.7725 0.4674 0.1929 0.1929 0.1304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2916.02240873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.68789803
PAW double counting = 25232.86321453 -25135.44236874
entropy T*S EENTRO = -0.06407497
eigenvalues EBANDS = -624.67548804
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.19997128 eV
energy without entropy = -6.13589631 energy(sigma->0) = -6.17861295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.1734008E+01 (-0.4308178E+00)
number of electron 63.9999949 magnetization
augmentation part -0.5202699 magnetization
Broyden mixing:
rms(total) = 0.99322E+00 rms(broyden)= 0.99080E+00
rms(prec ) = 0.13296E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4962
1.3610 0.6888 0.6888 0.4327 0.2510 0.2510 0.1884 0.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2920.37057239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.81290896
PAW double counting = 25673.71770966 -25576.27689848
entropy T*S EENTRO = 0.05196479
eigenvalues EBANDS = -618.85433241
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.46596324 eV
energy without entropy = -4.51792802 energy(sigma->0) = -4.48328483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1233608E+00 (-0.6412204E-01)
number of electron 63.9999927 magnetization
augmentation part -0.3385386 magnetization
Broyden mixing:
rms(total) = 0.11675E+01 rms(broyden)= 0.11666E+01
rms(prec ) = 0.16218E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5509
1.3171 0.8643 0.8643 0.6093 0.6093 0.2833 0.1402 0.1351 0.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2919.69120083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.77519159
PAW double counting = 25738.82937353 -25641.36791991
entropy T*S EENTRO = -0.00483305
eigenvalues EBANDS = -619.33647045
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.34260248 eV
energy without entropy = -4.33776943 energy(sigma->0) = -4.34099147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) : 0.8891776E+00 (-0.1693746E+00)
number of electron 63.9999960 magnetization
augmentation part -0.7132650 magnetization
Broyden mixing:
rms(total) = 0.10820E+01 rms(broyden)= 0.10805E+01
rms(prec ) = 0.14194E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5875
1.4836 1.0021 1.0021 0.9442 0.5407 0.3001 0.1711 0.1711 0.1299 0.1299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2922.33212895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.77073369
PAW double counting = 25820.96328620 -25723.47446677
entropy T*S EENTRO = -0.01514908
eigenvalues EBANDS = -615.81895665
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3.45342492 eV
energy without entropy = -3.43827583 energy(sigma->0) = -3.44837522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2016252E+00 (-0.5655905E+00)
number of electron 63.9999926 magnetization
augmentation part -0.2264616 magnetization
Broyden mixing:
rms(total) = 0.11670E+01 rms(broyden)= 0.11650E+01
rms(prec ) = 0.16104E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5780
1.6539 1.0186 1.0186 0.8785 0.5699 0.3212 0.3212 0.1619 0.1619 0.1261
0.1261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2918.71955006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.60263797
PAW double counting = 26569.77941737 -26472.20193342
entropy T*S EENTRO = -0.08804510
eigenvalues EBANDS = -619.48083356
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3.65505015 eV
energy without entropy = -3.56700505 energy(sigma->0) = -3.62570178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.8582323E+00 (-0.1702852E+00)
number of electron 63.9999952 magnetization
augmentation part -0.6048353 magnetization
Broyden mixing:
rms(total) = 0.56162E+00 rms(broyden)= 0.56047E+00
rms(prec ) = 0.75705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5676
1.7070 1.0466 1.0466 0.8096 0.5459 0.4055 0.4055 0.2838 0.1566 0.1566
0.1239 0.1239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2924.74305358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.77091665
PAW double counting = 26726.86942494 -26629.36474966
entropy T*S EENTRO = -0.02516607
eigenvalues EBANDS = -612.75744680
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.79681788 eV
energy without entropy = -2.77165181 energy(sigma->0) = -2.78842919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2906962E+00 (-0.2743608E+00)
number of electron 63.9999925 magnetization
augmentation part -0.2126926 magnetization
Broyden mixing:
rms(total) = 0.10017E+01 rms(broyden)= 0.10009E+01
rms(prec ) = 0.13300E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5773
2.0505 1.1181 0.8035 0.8035 0.6050 0.6050 0.3414 0.3109 0.3109 0.1536
0.1536 0.1245 0.1245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2922.35098421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.59918890
PAW double counting = 26953.56344174 -26856.06741894
entropy T*S EENTRO = -0.05163690
eigenvalues EBANDS = -615.23336130
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3.08751406 eV
energy without entropy = -3.03587716 energy(sigma->0) = -3.07030176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) : 0.3716369E-01 (-0.1882454E+00)
number of electron 63.9999967 magnetization
augmentation part -0.8349796 magnetization
Broyden mixing:
rms(total) = 0.13377E+01 rms(broyden)= 0.13347E+01
rms(prec ) = 0.17916E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5676
1.9725 1.3195 0.8845 0.8845 0.6321 0.6321 0.3540 0.3540 0.2718 0.1536
0.1536 0.1257 0.1257 0.0833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2924.85687079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.70165093
PAW double counting = 26935.34218576 -26837.84051087
entropy T*S EENTRO = -0.06391874
eigenvalues EBANDS = -612.78614330
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3.05035037 eV
energy without entropy = -2.98643163 energy(sigma->0) = -3.02904412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) : 0.4750304E+00 (-0.1076471E+00)
number of electron 63.9999942 magnetization
augmentation part -0.4744568 magnetization
Broyden mixing:
rms(total) = 0.34079E+00 rms(broyden)= 0.33442E+00
rms(prec ) = 0.46824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5869
2.0767 1.6267 0.9112 0.9112 0.6560 0.4950 0.4950 0.4561 0.3128 0.1559
0.1559 0.1455 0.1455 0.1299 0.1299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2924.32193031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.71624942
PAW double counting = 26714.93547244 -26617.45209816
entropy T*S EENTRO = -0.01758667
eigenvalues EBANDS = -612.88868333
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.57531997 eV
energy without entropy = -2.55773330 energy(sigma->0) = -2.56945774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.2557105E+00 (-0.9582265E-01)
number of electron 63.9999967 magnetization
augmentation part -0.8704201 magnetization
Broyden mixing:
rms(total) = 0.11402E+01 rms(broyden)= 0.11389E+01
rms(prec ) = 0.15598E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5949
2.2340 1.6956 0.9567 0.9567 0.8091 0.4817 0.4817 0.4066 0.4066 0.2258
0.2077 0.1537 0.1537 0.1255 0.1255 0.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2926.92444386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.73241819
PAW double counting = 26597.09396498 -26499.61583841
entropy T*S EENTRO = -0.05334564
eigenvalues EBANDS = -610.51704238
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.83103047 eV
energy without entropy = -2.77768483 energy(sigma->0) = -2.81324859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) : 0.6566913E-01 (-0.3439404E-01)
number of electron 63.9999966 magnetization
augmentation part -0.8461072 magnetization
Broyden mixing:
rms(total) = 0.10650E+01 rms(broyden)= 0.10649E+01
rms(prec ) = 0.14191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5878
2.5472 1.3760 0.9740 0.9740 0.9257 0.4937 0.4937 0.4676 0.4676 0.2794
0.1905 0.1545 0.1545 0.1264 0.1264 0.1399 0.1013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2927.36752134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.77041924
PAW double counting = 26480.50531386 -26383.04631098
entropy T*S EENTRO = 0.03095000
eigenvalues EBANDS = -610.11146878
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.76536135 eV
energy without entropy = -2.79631135 energy(sigma->0) = -2.77567801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) : 0.1887976E+00 (-0.4188766E-01)
number of electron 63.9999941 magnetization
augmentation part -0.4974293 magnetization
Broyden mixing:
rms(total) = 0.22912E+00 rms(broyden)= 0.21843E+00
rms(prec ) = 0.31163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6014
2.3379 1.7330 0.9566 0.9566 0.9505 0.7557 0.5291 0.5291 0.4150 0.4150
0.2793 0.1553 0.1553 0.1519 0.1519 0.1269 0.1269 0.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2926.49170517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.75142751
PAW double counting = 26651.45305890 -26553.99979337
entropy T*S EENTRO = 0.00045661
eigenvalues EBANDS = -610.74326489
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.57656375 eV
energy without entropy = -2.57702036 energy(sigma->0) = -2.57671595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1359183E+00 (-0.1321968E-01)
number of electron 63.9999933 magnetization
augmentation part -0.3800734 magnetization
Broyden mixing:
rms(total) = 0.48778E+00 rms(broyden)= 0.48709E+00
rms(prec ) = 0.66140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6118
2.6327 1.2817 1.2817 0.9816 0.9816 0.6880 0.6880 0.4742 0.4742 0.4435
0.4435 0.2767 0.1551 0.1551 0.1572 0.1572 0.1267 0.1267 0.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2925.84380596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.68233840
PAW double counting = 26509.26746458 -26411.82480770
entropy T*S EENTRO = -0.00091424
eigenvalues EBANDS = -611.44601379
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.71248206 eV
energy without entropy = -2.71156782 energy(sigma->0) = -2.71217731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.9599300E-01 (-0.6626071E-02)
number of electron 63.9999941 magnetization
augmentation part -0.4839317 magnetization
Broyden mixing:
rms(total) = 0.17861E+00 rms(broyden)= 0.17836E+00
rms(prec ) = 0.23884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6357
2.6273 1.3842 1.3842 0.9724 0.9724 0.9689 0.7205 0.5958 0.5958 0.4184
0.4184 0.3989 0.2798 0.1551 0.1551 0.1567 0.1567 0.1267 0.1267 0.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2927.04296443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.72807432
PAW double counting = 26631.98995387 -26534.54946151
entropy T*S EENTRO = -0.00737854
eigenvalues EBANDS = -610.18796941
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.61648905 eV
energy without entropy = -2.60911051 energy(sigma->0) = -2.61402954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.2045260E-01 (-0.7893660E-03)
number of electron 63.9999938 magnetization
augmentation part -0.4602365 magnetization
Broyden mixing:
rms(total) = 0.25336E+00 rms(broyden)= 0.25335E+00
rms(prec ) = 0.34281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6855
2.5269 1.9110 1.9110 0.9823 0.9823 0.9230 0.9230 0.6141 0.6141 0.4553
0.4553 0.4211 0.4211 0.2783 0.1551 0.1551 0.1568 0.1568 0.1267 0.1267
0.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2927.07386905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.72180622
PAW double counting = 26657.58411494 -26560.14721682
entropy T*S EENTRO = -0.01063432
eigenvalues EBANDS = -610.16439926
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.63694165 eV
energy without entropy = -2.62630733 energy(sigma->0) = -2.63339688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) : 0.5155388E-02 (-0.2965516E-02)
number of electron 63.9999941 magnetization
augmentation part -0.4843872 magnetization
Broyden mixing:
rms(total) = 0.12600E+00 rms(broyden)= 0.12568E+00
rms(prec ) = 0.17553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6811
2.5839 1.7466 1.7466 1.1111 1.1111 0.9792 0.9792 0.6044 0.6044 0.5055
0.5055 0.4184 0.4184 0.4143 0.2785 0.1551 0.1551 0.1568 0.1568 0.1267
0.1267 0.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2927.44739755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.71433388
PAW double counting = 26739.40377465 -26641.96548541
entropy T*S EENTRO = -0.02999887
eigenvalues EBANDS = -609.76026961
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.63178626 eV
energy without entropy = -2.60178739 energy(sigma->0) = -2.62178664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.3314880E-02 (-0.4939668E-03)
number of electron 63.9999942 magnetization
augmentation part -0.4981320 magnetization
Broyden mixing:
rms(total) = 0.78494E-01 rms(broyden)= 0.78343E-01
rms(prec ) = 0.11398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6999
2.9010 1.7696 1.7696 1.1514 1.1514 0.9776 0.9776 0.6655 0.6655 0.5517
0.5517 0.4436 0.4436 0.4111 0.4111 0.2785 0.1551 0.1551 0.1568 0.1568
0.1267 0.1267 0.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2927.57872063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.70810433
PAW double counting = 26731.74608615 -26634.30690194
entropy T*S EENTRO = -0.03024545
eigenvalues EBANDS = -609.62668025
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.63510114 eV
energy without entropy = -2.60485569 energy(sigma->0) = -2.62501932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1412443E-02 (-0.2550939E-03)
number of electron 63.9999943 magnetization
augmentation part -0.5121169 magnetization
Broyden mixing:
rms(total) = 0.47663E-01 rms(broyden)= 0.47591E-01
rms(prec ) = 0.66674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7140
2.6368 2.2056 1.5782 1.3362 1.3362 0.9742 0.9742 0.7139 0.7139 0.5845
0.5845 0.4158 0.4158 0.5161 0.4810 0.4134 0.2786 0.1551 0.1551 0.1568
0.1568 0.1267 0.1267 0.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2927.73589498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.70999157
PAW double counting = 26756.34853577 -26658.90668156
entropy T*S EENTRO = -0.03648627
eigenvalues EBANDS = -609.46923476
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.63651358 eV
energy without entropy = -2.60002731 energy(sigma->0) = -2.62435149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4740320E-02 (-0.4843026E-03)
number of electron 63.9999942 magnetization
augmentation part -0.4998743 magnetization
Broyden mixing:
rms(total) = 0.79870E-01 rms(broyden)= 0.79831E-01
rms(prec ) = 0.11004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7849
3.5863 2.4603 1.6061 1.6061 0.9769 0.9769 1.1493 1.1493 0.7146 0.7146
0.5876 0.5876 0.5538 0.4157 0.4157 0.4647 0.4015 0.2786 0.1551 0.1551
0.1568 0.1568 0.1267 0.1267 0.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2927.73724817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.70291169
PAW double counting = 26738.25516255 -26640.81147936
entropy T*S EENTRO = -0.03369846
eigenvalues EBANDS = -609.47015881
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.64125390 eV
energy without entropy = -2.60755545 energy(sigma->0) = -2.63002109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.1832929E-02 (-0.3253949E-03)
number of electron 63.9999943 magnetization
augmentation part -0.5226045 magnetization
Broyden mixing:
rms(total) = 0.31469E-01 rms(broyden)= 0.31295E-01
rms(prec ) = 0.41386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7981
3.7033 2.7030 1.6084 1.6084 1.2272 1.2272 0.9769 0.9769 0.7702 0.7702
0.5924 0.5924 0.5305 0.5305 0.4160 0.4160 0.4436 0.4020 0.2786 0.1551
0.1551 0.1568 0.1568 0.1267 0.1267 0.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2928.05052079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.70240536
PAW double counting = 26746.98720275 -26649.53900150
entropy T*S EENTRO = -0.04024355
eigenvalues EBANDS = -609.15618575
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.64308683 eV
energy without entropy = -2.60284328 energy(sigma->0) = -2.62967232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2284669E-02 (-0.5307341E-03)
number of electron 63.9999945 magnetization
augmentation part -0.5485698 magnetization
Broyden mixing:
rms(total) = 0.73657E-01 rms(broyden)= 0.73427E-01
rms(prec ) = 0.98361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7963
3.8090 2.6513 1.6227 1.6227 1.3341 1.3341 0.9767 0.9767 0.7577 0.6702
0.6702 0.5869 0.5869 0.4157 0.4157 0.5118 0.4542 0.4542 0.3937 0.2786
0.1551 0.1551 0.1568 0.1568 0.1267 0.1267 0.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2928.17529602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.70418241
PAW double counting = 26725.00361499 -26627.55558366
entropy T*S EENTRO = -0.04139745
eigenvalues EBANDS = -609.03414842
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.64537150 eV
energy without entropy = -2.60397405 energy(sigma->0) = -2.63157235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 383
total energy-change (2. order) : 0.1111800E-02 (-0.1907014E-03)
number of electron 63.9999944 magnetization
augmentation part -0.5316463 magnetization
Broyden mixing:
rms(total) = 0.19037E-01 rms(broyden)= 0.18862E-01
rms(prec ) = 0.25425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8258
3.8258 2.9903 1.6585 1.6585 1.5233 1.5233 0.9771 0.9771 0.8069 0.8069
0.6122 0.6122 0.5709 0.5709 0.5349 0.5349 0.4158 0.4158 0.4543 0.3974
0.2786 0.1551 0.1551 0.1568 0.1568 0.1267 0.1267 0.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2928.13680377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.70397501
PAW double counting = 26727.87279405 -26630.42513726
entropy T*S EENTRO = -0.03972050
eigenvalues EBANDS = -609.07262388
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.64425970 eV
energy without entropy = -2.60453920 energy(sigma->0) = -2.63101953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1146291E-02 (-0.6475957E-04)
number of electron 63.9999943 magnetization
augmentation part -0.5216908 magnetization
Broyden mixing:
rms(total) = 0.15672E-01 rms(broyden)= 0.15489E-01
rms(prec ) = 0.21183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8764
5.0533 2.5473 2.1520 1.6200 1.6200 1.4160 0.9773 0.9773 0.9401 0.9401
0.6729 0.6729 0.6921 0.5818 0.5818 0.5135 0.5135 0.4158 0.4158 0.4589
0.3966 0.2786 0.1551 0.1551 0.1267 0.1267 0.1568 0.1568 0.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2928.10029684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.70227299
PAW double counting = 26719.07820966 -26621.63020986
entropy T*S EENTRO = -0.03708144
eigenvalues EBANDS = -609.11155716
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.64540599 eV
energy without entropy = -2.60832456 energy(sigma->0) = -2.63304551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.5023250E-03 (-0.2144819E-04)
number of electron 63.9999944 magnetization
augmentation part -0.5260002 magnetization
Broyden mixing:
rms(total) = 0.34607E-02 rms(broyden)= 0.34275E-02
rms(prec ) = 0.43481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9220
5.6865 2.5943 2.5943 1.7057 1.7057 1.2494 1.2494 0.9773 0.9773 0.8445
0.8445 0.8327 0.6424 0.6424 0.5740 0.5740 0.5127 0.5127 0.4158 0.4158
0.4552 0.3975 0.2786 0.1551 0.1551 0.1267 0.1267 0.1568 0.1568 0.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2928.15723423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.70456226
PAW double counting = 26722.72747699 -26625.27988779
entropy T*S EENTRO = -0.03762837
eigenvalues EBANDS = -609.05645383
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.64590832 eV
energy without entropy = -2.60827995 energy(sigma->0) = -2.63336553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.2903166E-03 (-0.4871977E-05)
number of electron 63.9999944 magnetization
augmentation part -0.5261326 magnetization
Broyden mixing:
rms(total) = 0.20483E-02 rms(broyden)= 0.20392E-02
rms(prec ) = 0.26993E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9631
6.1935 3.0678 2.5316 1.6987 1.6987 1.4315 1.4315 0.9772 0.9772 0.9091
0.9091 0.8880 0.7087 0.6548 0.6548 0.5764 0.5764 0.5153 0.5153 0.4158
0.4158 0.4562 0.3972 0.2786 0.1551 0.1551 0.1267 0.1267 0.1568 0.1568
0.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2928.17430608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.70550786
PAW double counting = 26730.03762049 -26632.59045984
entropy T*S EENTRO = -0.03751562
eigenvalues EBANDS = -609.04030208
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.64619863 eV
energy without entropy = -2.60868301 energy(sigma->0) = -2.63369343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 317
total energy-change (2. order) :-0.2009706E-03 (-0.1164374E-04)
number of electron 63.9999943 magnetization
augmentation part -0.5222647 magnetization
Broyden mixing:
rms(total) = 0.13725E-01 rms(broyden)= 0.13702E-01
rms(prec ) = 0.18325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0168
6.8369 3.1130 2.7626 2.2283 1.6969 1.6969 1.2485 1.2485 0.9773 0.9773
0.8662 0.8662 0.8012 0.7858 0.6526 0.6526 0.5778 0.5778 0.5150 0.5150
0.4158 0.4158 0.4563 0.3972 0.2786 0.1551 0.1551 0.1267 0.1267 0.1568
0.1568 0.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2928.15900986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.70493856
PAW double counting = 26734.98853170 -26637.54121776
entropy T*S EENTRO = -0.03689973
eigenvalues EBANDS = -609.05599916
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.64639961 eV
energy without entropy = -2.60949987 energy(sigma->0) = -2.63409969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1250739E-04 (-0.2279600E-04)
number of electron 63.9999944 magnetization
augmentation part -0.5280447 magnetization
Broyden mixing:
rms(total) = 0.66027E-02 rms(broyden)= 0.65162E-02
rms(prec ) = 0.87428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0266
7.1414 3.0832 3.0832 2.0805 1.7137 1.7137 1.2533 1.2533 0.9772 0.9772
0.9702 0.9013 0.9013 0.7076 0.7076 0.6439 0.6439 0.5783 0.5783 0.5147
0.5147 0.4158 0.4158 0.4563 0.3972 0.2786 0.1551 0.1551 0.1267 0.1267
0.1568 0.1568 0.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2928.17700775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.70495895
PAW double counting = 26732.63883226 -26635.19134879
entropy T*S EENTRO = -0.03766640
eigenvalues EBANDS = -609.03743703
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.64641211 eV
energy without entropy = -2.60874571 energy(sigma->0) = -2.63385665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 262
total energy-change (2. order) :-0.5015154E-04 (-0.1045497E-05)
number of electron 63.9999944 magnetization
augmentation part -0.5281552 magnetization
Broyden mixing:
rms(total) = 0.64071E-02 rms(broyden)= 0.64051E-02
rms(prec ) = 0.86087E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0765
7.4121 3.7137 3.0024 1.9305 1.9305 1.7332 1.7332 1.2392 1.2392 0.9773
0.9773 0.9132 0.9132 0.8594 0.8594 0.7508 0.6453 0.6453 0.5785 0.5785
0.5148 0.5148 0.4158 0.4158 0.4564 0.3972 0.2786 0.1551 0.1551 0.1267
0.1267 0.1568 0.1568 0.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2928.17596907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.70490203
PAW double counting = 26732.09134797 -26634.64377721
entropy T*S EENTRO = -0.03774723
eigenvalues EBANDS = -609.03847540
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.64646226 eV
energy without entropy = -2.60871503 energy(sigma->0) = -2.63387985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1209712E-04 (-0.5076798E-05)
number of electron 63.9999943 magnetization
augmentation part -0.5256751 magnetization
Broyden mixing:
rms(total) = 0.25618E-02 rms(broyden)= 0.25092E-02
rms(prec ) = 0.32994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0970
7.6238 4.3202 2.5927 2.5927 1.7416 1.7416 1.8065 1.2423 1.2423 0.9773
0.9773 0.9727 0.9135 0.9135 0.7818 0.7818 0.7580 0.6436 0.6436 0.5786
0.5786 0.5148 0.5148 0.4158 0.4158 0.4564 0.3972 0.2786 0.1551 0.1551
0.1267 0.1267 0.1568 0.1568 0.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2928.16261955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.70453928
PAW double counting = 26731.41305900 -26633.96541342
entropy T*S EENTRO = -0.03733622
eigenvalues EBANDS = -609.05196010
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.64647436 eV
energy without entropy = -2.60913815 energy(sigma->0) = -2.63402896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1991184E-04 (-0.4368986E-06)
number of electron 63.9999943 magnetization
augmentation part -0.5252376 magnetization
Broyden mixing:
rms(total) = 0.37070E-02 rms(broyden)= 0.37032E-02
rms(prec ) = 0.49060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1025
7.6894 4.4042 2.7385 2.7385 1.8393 1.7278 1.7278 0.9773 0.9773 1.1990
1.1990 0.9499 0.8993 0.8993 0.8885 0.8885 0.7634 0.7634 0.6462 0.6462
0.5784 0.5784 0.5148 0.5148 0.4158 0.4158 0.4564 0.3972 0.2786 0.1551
0.1551 0.1267 0.1267 0.1568 0.1568 0.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2928.15691645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.70431751
PAW double counting = 26730.91938366 -26633.47172782
entropy T*S EENTRO = -0.03732998
eigenvalues EBANDS = -609.05747784
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.64649427 eV
energy without entropy = -2.60916430 energy(sigma->0) = -2.63405095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.2002718E-05 (-0.1329831E-05)
number of electron 63.9999943 magnetization
augmentation part -0.5252376 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1278.80726521
-Hartree energ DENC = -2928.16140985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.70447184
PAW double counting = 26730.40855947 -26632.96097386
entropy T*S EENTRO = -0.03755322
eigenvalues EBANDS = -609.05284331
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.64649227 eV
energy without entropy = -2.60893905 energy(sigma->0) = -2.63397453
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.6914 2 -73.4077 3 -74.0920 4 -95.9655 5-100.7147
6 -95.3885 7 -96.2440 8 -97.6922 9 -94.2991 10 -79.0278
11 -40.1087 12 -40.7621 13 -40.9533 14 -47.7479 15 -41.5010
16 -40.6074 17 -40.3097 18 -41.9299 19 -40.1231 20 -42.3146
21 -40.2828 22 -91.8299 23 -40.6658 24 -40.1716 25 -40.3863
26 -40.9924 27 -39.6482 28 -39.9510 29 -40.4230
E-fermi : -4.7635 XC(G=0): -2.4885 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.3793 2.00000
2 -19.7197 2.00000
3 -18.9946 2.00000
4 -16.5074 2.00000
5 -15.7594 2.00000
6 -14.6039 2.00000
7 -12.9743 2.00000
8 -11.8770 2.00000
9 -11.8016 2.00000
10 -11.5070 2.00000
11 -11.4626 2.00000
12 -10.4177 2.00000
13 -10.0745 2.00000
14 -8.9321 2.00000
15 -8.3418 2.00000
16 -7.9628 2.00000
17 -7.3593 2.00000
18 -7.1034 2.00000
19 -6.7152 2.00000
20 -6.6446 2.00000
21 -6.2121 2.00000
22 -6.0184 2.00000
23 -5.7828 2.00000
24 -5.4803 2.00000
25 -5.2797 2.00160
26 -5.1529 2.01891
27 -5.0661 2.05414
28 -4.9467 2.02821
29 -4.9220 1.97616
30 -4.8716 1.78294
31 -4.8537 1.68413
32 -4.8439 1.62346
33 -4.7505 0.89023
34 -4.6374 0.13341
35 -4.5447 -0.06469
36 -4.4287 -0.03940
37 -4.4090 -0.03103
38 -4.3774 -0.01989
39 -4.1707 -0.00023
40 -3.9088 -0.00000
41 -3.5968 -0.00000
42 -3.3891 -0.00000
43 -3.2818 -0.00000
44 -2.8538 -0.00000
45 -1.9775 -0.00000
46 -1.7021 -0.00000
47 -1.5458 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.3793 2.00000
2 -19.7196 2.00000
3 -18.9946 2.00000
4 -16.5074 2.00000
5 -15.7593 2.00000
6 -14.6037 2.00000
7 -12.9743 2.00000
8 -11.8770 2.00000
9 -11.8016 2.00000
10 -11.5053 2.00000
11 -11.4642 2.00000
12 -10.4176 2.00000
13 -10.0744 2.00000
14 -8.9320 2.00000
15 -8.3429 2.00000
16 -7.9602 2.00000
17 -7.3585 2.00000
18 -7.1028 2.00000
19 -6.7153 2.00000
20 -6.6453 2.00000
21 -6.2127 2.00000
22 -6.0343 2.00000
23 -5.7832 2.00000
24 -5.4647 2.00001
25 -5.2878 2.00132
26 -5.1420 2.02229
27 -5.0720 2.05145
28 -4.9408 2.01795
29 -4.8945 1.88631
30 -4.8744 1.79705
31 -4.8477 1.64709
32 -4.8462 1.63789
33 -4.7488 0.87579
34 -4.6375 0.13407
35 -4.5863 -0.01779
36 -4.4464 -0.04749
37 -4.4110 -0.03184
38 -4.3466 -0.01204
39 -4.1603 -0.00017
40 -3.9126 -0.00000
41 -3.5957 -0.00000
42 -3.3906 -0.00000
43 -3.2872 -0.00000
44 -2.8555 -0.00000
45 -1.9738 -0.00000
46 -1.7054 -0.00000
47 -1.5390 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -22.3793 2.00000
2 -19.7196 2.00000
3 -18.9946 2.00000
4 -16.5074 2.00000
5 -15.7593 2.00000
6 -14.6037 2.00000
7 -12.9743 2.00000
8 -11.8770 2.00000
9 -11.8016 2.00000
10 -11.5070 2.00000
11 -11.4626 2.00000
12 -10.4177 2.00000
13 -10.0743 2.00000
14 -8.9319 2.00000
15 -8.3416 2.00000
16 -7.9627 2.00000
17 -7.3591 2.00000
18 -7.1033 2.00000
19 -6.7152 2.00000
20 -6.6443 2.00000
21 -6.2120 2.00000
22 -6.0182 2.00000
23 -5.7826 2.00000
24 -5.4800 2.00000
25 -5.2798 2.00160
26 -5.1527 2.01895
27 -5.0673 2.05358
28 -4.9472 2.02900
29 -4.9210 1.97344
30 -4.8746 1.79798
31 -4.8510 1.66763
32 -4.8437 1.62213
33 -4.7527 0.90843
34 -4.6365 0.12989
35 -4.5442 -0.06494
36 -4.4302 -0.04008
37 -4.4059 -0.02980
38 -4.3773 -0.01985
39 -4.1703 -0.00023
40 -3.9090 -0.00000
41 -3.5970 -0.00000
42 -3.3882 -0.00000
43 -3.2812 -0.00000
44 -2.8523 -0.00000
45 -1.9755 -0.00000
46 -1.7016 -0.00000
47 -1.5443 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -22.3793 2.00000
2 -19.7195 2.00000
3 -18.9945 2.00000
4 -16.5073 2.00000
5 -15.7592 2.00000
6 -14.6036 2.00000
7 -12.9743 2.00000
8 -11.8770 2.00000
9 -11.8016 2.00000
10 -11.5053 2.00000
11 -11.4642 2.00000
12 -10.4175 2.00000
13 -10.0743 2.00000
14 -8.9319 2.00000
15 -8.3428 2.00000
16 -7.9601 2.00000
17 -7.3585 2.00000
18 -7.1027 2.00000
19 -6.7156 2.00000
20 -6.6451 2.00000
21 -6.2127 2.00000
22 -6.0342 2.00000
23 -5.7831 2.00000
24 -5.4646 2.00001
25 -5.2880 2.00132
26 -5.1420 2.02227
27 -5.0729 2.05101
28 -4.9423 2.02064
29 -4.8958 1.89150
30 -4.8741 1.79560
31 -4.8527 1.67785
32 -4.8398 1.59654
33 -4.7483 0.87144
34 -4.6373 0.13332
35 -4.5860 -0.01829
36 -4.4455 -0.04708
37 -4.4101 -0.03146
38 -4.3467 -0.01208
39 -4.1603 -0.00017
40 -3.9124 -0.00000
41 -3.5958 -0.00000
42 -3.3906 -0.00000
43 -3.2866 -0.00000
44 -2.8538 -0.00000
45 -1.9734 -0.00000
46 -1.7046 -0.00000
47 -1.5384 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.929 16.726 0.001 0.002 0.008 0.005 0.006 0.021
16.726 20.087 0.001 0.003 0.009 0.006 0.008 0.026
0.001 0.001 -7.281 0.006 0.001 -10.085 0.009 0.001
0.002 0.003 0.006 -7.279 -0.011 0.009 -10.081 -0.017
0.008 0.009 0.001 -0.011 -7.335 0.001 -0.017 -10.169
0.005 0.006 -10.085 0.009 0.001 -13.317 0.014 0.001
0.006 0.008 0.009 -10.081 -0.017 0.014 -13.312 -0.027
0.021 0.026 0.001 -0.017 -10.169 0.001 -0.027 -13.447
total augmentation occupancy for first ion, spin component: 1
6.628 -3.037 -0.366 -0.342 -1.220 0.101 0.094 0.388
-3.037 1.707 0.373 0.290 0.994 -0.075 -0.062 -0.274
-0.366 0.373 1.788 0.010 -0.014 -0.219 0.006 0.007
-0.342 0.290 0.010 1.925 0.117 0.007 -0.234 -0.049
-1.220 0.994 -0.014 0.117 2.232 0.012 -0.050 -0.458
0.101 -0.075 -0.219 0.007 0.012 0.039 -0.004 -0.002
0.094 -0.062 0.006 -0.234 -0.050 -0.004 0.037 0.013
0.388 -0.274 0.007 -0.049 -0.458 -0.002 0.013 0.107
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald 309.89116 481.30531 487.60851 275.99517 -90.84418 -352.84996
Hartree 830.97831 1122.58982 974.45949 195.35764 -21.09014 -298.97965
E(xc) -215.53975 -215.55927 -218.03079 0.00614 -0.77051 0.18575
Local -1810.55469 -2274.49336 -2037.12900 -460.38015 99.08834 637.37291
n-local 179.95960 177.87589 223.71365 6.02440 4.52797 -9.49511
augment -37.61101 -37.17379 -34.11448 0.31477 -1.22975 -0.78993
Kinetic 736.19542 760.75169 747.08003 1.30149 9.00749 -1.00825
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.2116635 20.7655716 149.0567105 18.6194528 -1.3107809 -25.5642297
in kB -0.8987499 15.4028371 110.5626308 13.8109561 -0.9722701 -18.9622358
external PRESSURE = 41.6889060 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.148E+03 -.691E+02 -.106E+03 0.171E+03 0.796E+02 0.114E+03 -.189E+02 -.127E+02 -.696E+01 0.520E-02 -.111E-02 -.239E-02
0.915E+02 0.107E+03 0.788E+02 -.785E+02 -.118E+03 -.761E+02 -.150E+02 0.110E+02 -.343E+01 0.287E-02 0.350E-03 -.354E-02
-.122E+03 -.820E+02 0.467E+02 0.126E+03 0.792E+02 -.508E+02 -.660E+01 0.435E+01 0.473E+01 0.221E-02 -.808E-02 -.901E-02
0.191E+02 -.114E+01 -.569E+00 -.190E+02 0.465E+01 -.224E+01 -.238E+00 -.571E+01 0.469E+01 -.516E-03 0.504E-04 0.438E-03
0.784E+02 -.151E+03 0.520E+02 -.698E+02 0.208E+03 -.165E+02 0.140E+02 0.716E+02 0.365E+02 0.354E-02 0.361E-03 -.325E-02
-.106E+03 0.530E+02 -.557E+02 0.110E+03 -.584E+02 0.510E+02 -.670E+01 0.433E+01 0.838E+00 0.286E-02 -.830E-03 -.387E-02
-.171E+02 0.399E+02 0.177E+02 0.162E+02 -.404E+02 -.155E+02 0.167E+01 0.935E+00 -.302E+01 0.280E-02 0.562E-02 -.256E-02
0.649E+02 -.223E+01 -.143E+03 -.821E+02 -.115E+02 0.179E+03 0.172E+02 -.176E+02 0.441E+02 0.300E-02 0.556E-03 -.922E-03
0.893E+02 0.689E+02 -.521E+02 -.892E+02 -.735E+02 0.566E+02 -.273E+01 0.364E+01 -.347E+01 0.394E-03 -.697E-03 -.106E-02
-.596E+02 0.156E+02 0.103E+03 0.600E+02 -.141E+02 -.105E+03 -.491E+00 -.212E+01 0.426E+01 0.254E-02 0.816E-04 -.222E-02
0.514E+01 0.122E+02 -.731E+01 -.512E+01 -.111E+02 0.657E+01 0.241E-01 0.109E+01 -.755E+00 -.114E-03 -.872E-03 0.684E-03
-.359E+00 -.395E+02 0.107E+02 0.173E+01 0.378E+02 -.107E+02 0.242E+00 -.516E+00 0.578E-01 0.495E-03 -.499E-03 -.601E-03
0.967E+01 -.560E+02 0.117E+02 -.898E+01 0.605E+02 -.127E+02 -.680E+00 -.273E+01 0.654E-01 0.596E-03 0.687E-04 -.588E-03
0.382E+02 -.572E+01 -.362E+02 -.645E+02 -.281E+01 0.487E+02 0.507E+01 0.755E+00 -.234E+01 0.353E-03 0.365E-03 0.301E-04
0.641E+01 0.692E+00 0.451E+02 -.617E+01 -.728E+00 -.446E+02 -.131E+00 0.132E+00 0.408E+00 0.191E-02 -.184E-03 -.117E-02
-.216E+02 0.189E+02 0.324E+01 0.214E+02 -.180E+02 -.310E+01 -.158E+00 0.225E+00 0.826E+00 0.345E-03 0.111E-02 -.482E-02
-.409E+01 0.343E+02 -.517E+01 0.496E+01 -.332E+02 0.570E+01 0.575E+00 0.621E+00 0.206E+00 0.100E-02 0.178E-03 -.691E-03
-.322E+02 0.139E+02 -.248E+02 0.330E+02 -.140E+02 0.263E+02 -.188E+01 0.982E+00 -.158E+01 0.197E-03 0.548E-06 -.189E-03
0.601E+01 0.134E+01 -.524E+00 -.596E+01 -.132E+01 0.195E+00 0.132E-01 0.942E-02 -.748E-01 -.256E-03 0.652E-04 0.311E-03
0.456E+02 -.322E+01 0.602E+02 -.462E+02 0.318E+01 -.602E+02 0.186E+01 -.907E+00 0.354E+01 0.591E-04 0.103E-03 -.108E-02
-.163E+02 0.824E+01 0.823E+01 0.154E+02 -.842E+01 -.776E+01 -.187E+00 -.150E+00 0.118E+00 -.133E-02 0.238E-02 -.523E-04
0.118E+02 -.173E+02 0.319E+02 -.138E+02 -.773E+02 -.202E+03 -.648E-01 0.526E+01 0.854E+01 0.115E-02 0.459E-04 -.104E-02
-.839E+01 0.290E+02 -.404E+02 0.808E+01 -.297E+02 0.406E+02 -.610E+00 0.790E+00 -.626E+00 0.114E-02 -.179E-03 0.155E-03
0.190E+02 -.379E+02 -.343E+02 -.190E+02 0.381E+02 0.345E+02 0.402E+00 -.136E+01 -.865E+00 0.373E-03 0.376E-03 0.207E-03
0.356E+02 -.990E+01 -.128E+02 -.360E+02 0.103E+02 0.124E+02 0.125E+01 -.540E+00 -.506E+00 -.692E-03 0.353E-03 0.193E-03
0.149E+02 0.427E+01 -.357E+02 -.140E+02 -.389E+01 0.361E+02 0.536E+00 0.305E-01 -.176E+01 -.471E-04 0.910E-04 0.920E-03
0.215E+02 0.176E+02 -.610E+01 -.205E+02 -.169E+02 0.493E+01 0.536E+00 0.449E+00 -.277E+00 -.531E-03 -.495E-03 -.184E-03
0.296E+01 -.348E+01 0.892E+01 -.268E+01 0.389E+01 -.874E+01 0.470E-01 0.107E+00 0.436E-01 0.426E-03 -.374E-03 -.165E-03
-.141E+02 -.822E+01 -.173E+00 0.137E+02 0.784E+01 0.168E+00 -.450E-01 0.119E-01 0.140E-01 -.491E-04 -.285E-03 -.238E-03
-----------------------------------------------------------------------------------------------
0.110E+02 -.620E+02 -.832E+02 -.675E-13 -.178E-13 -.141E-12 -.111E+02 0.620E+02 0.832E+02 0.299E-01 -.146E-02 -.367E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.65125 6.43203 6.79199 3.907701 -2.178300 0.885279
13.97105 4.47825 5.55487 -2.055561 0.146289 -0.694730
3.44075 7.18442 5.06938 -1.891516 1.519613 0.582343
11.52013 11.89967 11.22376 -0.095107 -2.194027 1.886150
0.26638 6.55230 5.91254 22.572749 128.427991 71.931488
3.21826 4.97791 6.88818 -2.622080 -1.019527 -3.897479
2.82158 1.18717 3.97574 0.773927 0.480047 -0.744635
0.00496 6.04595 7.03707 0.016274 -31.338909 79.504540
13.09093 4.14700 7.39840 -2.652650 -0.993926 1.023516
3.57386 4.84753 2.73391 -0.048651 -0.622833 1.389795
11.48895 10.22172 0.29338 0.049074 2.184003 -1.499103
2.07383 8.51591 5.13428 1.616656 -2.195663 -0.012250
0.59111 7.98617 5.74440 0.008355 1.747773 -0.961241
14.10923 5.74547 7.44112 -21.307451 -7.770014 10.197943
0.05455 5.57952 3.98748 0.108026 0.095010 0.995176
3.64448 4.34767 4.92138 -0.360231 1.127290 0.968325
1.82194 3.34658 6.58952 1.453646 1.685470 0.739205
4.30331 4.46050 7.91892 -1.062254 0.871062 -0.090890
10.97420 0.02202 3.28450 0.058406 0.029518 -0.402750
13.39722 4.77771 4.54849 1.256745 -0.951633 3.460457
5.27426 2.34084 2.51926 -1.118975 -0.319730 0.583973
0.25938 6.28102 5.43514 -1.998962 -89.289833 -161.293923
1.01703 4.76136 7.92579 -0.922143 0.129570 -0.413681
14.61263 7.49539 7.96358 0.446917 -1.125403 -0.656464
11.65055 4.94129 8.17354 0.926410 -0.121055 -0.906529
12.65344 4.36615 9.03904 1.482253 0.413272 -1.371611
11.52483 2.69925 7.90951 1.531957 1.122009 -1.442990
0.94699 10.31300 2.66150 0.333177 0.516766 0.230135
5.50946 9.66940 5.20035 -0.406691 -0.374829 0.009951
-----------------------------------------------------------------------------------
total drift: 0.004456 0.004000 -0.024369
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2.6464922704 eV
energy without entropy= -2.6089390485 energy(sigma->0) = -2.63397453
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 1.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.045 2.011 0.016 3.072
2 1.042 1.841 0.006 2.889
3 1.141 1.554 0.001 2.695
4 0.937 0.471 0.007 1.416
5 1.150 1.797 0.539 3.486
6 0.738 0.639 0.053 1.430
7 0.966 0.410 0.001 1.377
8 0.939 1.562 0.490 2.991
9 0.707 0.707 0.069 1.483
10 1.326 2.513 0.000 3.839
11 0.113 0.000 0.000 0.114
12 0.092 0.000 0.000 0.092
13 0.148 0.001 0.000 0.149
14 0.236 0.002 0.000 0.238
15 0.098 0.000 0.000 0.098
16 0.095 0.000 0.000 0.095
17 0.106 0.000 0.000 0.106
18 0.131 0.001 0.000 0.132
19 0.100 0.000 0.000 0.100
20 0.123 0.002 0.000 0.126
21 0.096 0.000 0.000 0.096
22 0.420 0.004 0.000 0.424
23 0.117 0.000 0.000 0.118
24 0.124 0.000 0.000 0.125
25 0.118 0.000 0.000 0.119
26 0.118 0.001 0.000 0.119
27 0.107 0.000 0.000 0.108
28 0.101 0.000 0.000 0.101
29 0.097 0.000 0.000 0.097
--------------------------------------------------
tot 12.53 13.52 1.18 27.23
total amount of memory used by VASP MPI-rank0 411356. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3189. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 37.229
User time (sec): 35.347
System time (sec): 1.882
Elapsed time (sec): 37.348
Maximum memory used (kb): 1231732.
Average memory used (kb): N/A
Minor page faults: 214331
Major page faults: 0
Voluntary context switches: 487