./iterations/neb0_image04_iter14_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (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 2024.09.19 23:38:38
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 = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
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 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 F 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
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 = 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 = 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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.310 0.761 0.538- 6 1.58 4 1.59 5 1.59 3 1.84
2 0.313 0.386 0.532- 8 1.56 10 1.57 7 1.59 11 2.07 3 2.17
3 0.380 0.592 0.523- 9 1.44 1 1.84 2 2.17
4 0.317 0.846 0.404- 1 1.59
5 0.385 0.846 0.650- 1 1.59
6 0.159 0.738 0.579- 1 1.58
7 0.186 0.441 0.609- 2 1.59
8 0.346 0.265 0.626- 2 1.56
9 0.511 0.635 0.481- 3 1.44
10 0.259 0.324 0.398- 2 1.57
11 0.476 0.410 0.406- 12 1.64 2 2.07
12 0.583 0.328 0.500- 11 1.64
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.310316230 0.761366560 0.538139060
0.313483690 0.385521880 0.531861480
0.379675340 0.591577520 0.522557180
0.317051350 0.845695380 0.403943850
0.384741160 0.846433780 0.650136940
0.159208950 0.738471550 0.579373420
0.185808890 0.440666030 0.609358470
0.345843640 0.265229100 0.626116540
0.510771670 0.635295750 0.480806610
0.259195720 0.324335900 0.398418510
0.475621530 0.409699170 0.406179790
0.582685560 0.328459180 0.500378890
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 45
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 2395 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 2 1 9
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 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. 16.31 16.31 16.31*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
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= -0.229E-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 = 28.09 14.00 19.00
Ionic Valenz
ZVAL = 4.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 76.0000 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 = 0.56E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 83.33 562.36
Fermi-wavevector in a.u.,A,eV,Ry = 0.693446 1.310423 6.542599 0.480867
Thomas-Fermi vector in A = 1.775662
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 7
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 : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.31031623 0.76136656 0.53813906
0.31348369 0.38552188 0.53186148
0.37967534 0.59157752 0.52255718
0.31705135 0.84569538 0.40394385
0.38474116 0.84643378 0.65013694
0.15920895 0.73847155 0.57937342
0.18580889 0.44066603 0.60935847
0.34584364 0.26522910 0.62611654
0.51077167 0.63529575 0.48080661
0.25919572 0.32433590 0.39841851
0.47562153 0.40969917 0.40617979
0.58268556 0.32845918 0.50037889
position of ions in cartesian coordinates (Angst):
3.10316230 7.61366560 5.38139060
3.13483690 3.85521880 5.31861480
3.79675340 5.91577520 5.22557180
3.17051350 8.45695380 4.03943850
3.84741160 8.46433780 6.50136940
1.59208950 7.38471550 5.79373420
1.85808890 4.40666030 6.09358470
3.45843640 2.65229100 6.26116540
5.10771670 6.35295750 4.80806610
2.59195720 3.24335900 3.98418510
4.75621530 4.09699170 4.06179790
5.82685560 3.28459180 5.00378890
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 241669. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1621. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2280
Maximum index for augmentation-charges 4055 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.7890496E+03 (-0.2585670E+04)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1732.85276149
-Hartree energ DENC = -7243.74190422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75162990
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00329035
eigenvalues EBANDS = -447.63006476
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 789.04958142 eV
energy without entropy = 789.04629107 energy(sigma->0) = 789.04848464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6839970E+03 (-0.6658079E+03)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1732.85276149
-Hartree energ DENC = -7243.74190422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75162990
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00145591
eigenvalues EBANDS = -1131.62522560
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 105.05258614 eV
energy without entropy = 105.05113023 energy(sigma->0) = 105.05210084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1626023E+03 (-0.1620122E+03)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1732.85276149
-Hartree energ DENC = -7243.74190422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75162990
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00981284
eigenvalues EBANDS = -1294.23591439
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.54974572 eV
energy without entropy = -57.55955856 energy(sigma->0) = -57.55301666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.4904452E+01 (-0.4870025E+01)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1732.85276149
-Hartree energ DENC = -7243.74190422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75162990
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02556514
eigenvalues EBANDS = -1299.15611888
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.45419791 eV
energy without entropy = -62.47976305 energy(sigma->0) = -62.46271962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1113208E+00 (-0.1117619E+00)
number of electron 76.0000051 magnetization
augmentation part 11.8604676 magnetization
Broyden mixing:
rms(total) = 0.19478E+01 rms(broyden)= 0.19413E+01
rms(prec ) = 0.22475E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1732.85276149
-Hartree energ DENC = -7243.74190422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75162990
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.04046277
eigenvalues EBANDS = -1299.28233727
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.56551867 eV
energy without entropy = -62.60598144 energy(sigma->0) = -62.57900626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 841
total energy-change (2. order) : 0.2418287E+01 (-0.4379873E+01)
number of electron 76.0000027 magnetization
augmentation part 11.4708927 magnetization
Broyden mixing:
rms(total) = 0.16745E+01 rms(broyden)= 0.16690E+01
rms(prec ) = 0.22966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6114
0.6114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1732.85276149
-Hartree energ DENC = -7330.37629639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.58642499
PAW double counting = 6398.68923347 -6412.79012283
entropy T*S EENTRO = 0.01159730
eigenvalues EBANDS = -1213.85333324
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.14723143 eV
energy without entropy = -60.15882873 energy(sigma->0) = -60.15109719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 969
total energy-change (2. order) : 0.5366390E+00 (-0.6082559E+01)
number of electron 76.0000051 magnetization
augmentation part 11.0119417 magnetization
Broyden mixing:
rms(total) = 0.11916E+01 rms(broyden)= 0.11828E+01
rms(prec ) = 0.14657E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8164
1.3360 0.2967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1732.85276149
-Hartree energ DENC = -7347.02571807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.63465856
PAW double counting = 6883.27741318 -6897.46761649
entropy T*S EENTRO = 0.02209512
eigenvalues EBANDS = -1197.63669001
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.61059244 eV
energy without entropy = -59.63268756 energy(sigma->0) = -59.61795748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.1093535E+01 (-0.1399515E+00)
number of electron 76.0000058 magnetization
augmentation part 11.0141398 magnetization
Broyden mixing:
rms(total) = 0.79843E+00 rms(broyden)= 0.79789E+00
rms(prec ) = 0.10437E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9718
0.3614 0.8156 1.7385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1732.85276149
-Hartree energ DENC = -7351.17362493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98472972
PAW double counting = 7823.37268638 -7836.45408128
entropy T*S EENTRO = 0.01166566
eigenvalues EBANDS = -1193.84369811
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.51705729 eV
energy without entropy = -58.52872295 energy(sigma->0) = -58.52094584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) : 0.7080864E+00 (-0.1533708E+00)
number of electron 76.0000048 magnetization
augmentation part 11.0642739 magnetization
Broyden mixing:
rms(total) = 0.44873E+00 rms(broyden)= 0.44838E+00
rms(prec ) = 0.59922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9641
1.9761 0.9651 0.3426 0.5726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1732.85276149
-Hartree energ DENC = -7351.62122993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.13175426
PAW double counting = 8361.80785089 -8374.19151824
entropy T*S EENTRO = 0.04676810
eigenvalues EBANDS = -1193.56786126
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.80897091 eV
energy without entropy = -57.85573901 energy(sigma->0) = -57.82456027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.3855730E+00 (-0.6979423E+00)
number of electron 76.0000027 magnetization
augmentation part 11.3407095 magnetization
Broyden mixing:
rms(total) = 0.12129E+01 rms(broyden)= 0.12043E+01
rms(prec ) = 0.17379E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8635
1.8565 1.1290 0.3044 0.5139 0.5139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1732.85276149
-Hartree energ DENC = -7352.17901312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.15754142
PAW double counting = 8568.82307575 -8580.92698825
entropy T*S EENTRO = 0.04401927
eigenvalues EBANDS = -1193.69844424
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.19454390 eV
energy without entropy = -58.23856317 energy(sigma->0) = -58.20921699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) : 0.3808611E+00 (-0.1023916E+01)
number of electron 76.0000054 magnetization
augmentation part 11.0495336 magnetization
Broyden mixing:
rms(total) = 0.43144E+00 rms(broyden)= 0.41527E+00
rms(prec ) = 0.58964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9919
2.2538 1.5222 0.9918 0.4544 0.4544 0.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1732.85276149
-Hartree energ DENC = -7353.69524561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.28629451
PAW double counting = 8547.15321874 -8559.27265484
entropy T*S EENTRO = 0.01248933
eigenvalues EBANDS = -1191.88305023
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.81368283 eV
energy without entropy = -57.82617215 energy(sigma->0) = -57.81784593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 770
total energy-change (2. order) :-0.4161782E-01 (-0.1553131E-01)
number of electron 76.0000053 magnetization
augmentation part 11.0688850 magnetization
Broyden mixing:
rms(total) = 0.32446E+00 rms(broyden)= 0.32401E+00
rms(prec ) = 0.46181E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0277
2.4372 1.8409 1.0422 0.6739 0.4591 0.4591 0.2820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1732.85276149
-Hartree energ DENC = -7354.29913270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.26478469
PAW double counting = 8591.27422749 -8603.25825740
entropy T*S EENTRO = 0.03646019
eigenvalues EBANDS = -1191.45864819
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.85530065 eV
energy without entropy = -57.89176084 energy(sigma->0) = -57.86745404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 825
total energy-change (2. order) : 0.5924734E-01 (-0.1359052E-01)
number of electron 76.0000049 magnetization
augmentation part 11.0964389 magnetization
Broyden mixing:
rms(total) = 0.14388E+00 rms(broyden)= 0.14335E+00
rms(prec ) = 0.20466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0047
2.5438 1.8807 1.0380 0.6795 0.6795 0.4675 0.4675 0.2809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1732.85276149
-Hartree energ DENC = -7354.95485512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.31351906
PAW double counting = 8578.31842605 -8590.28413335
entropy T*S EENTRO = 0.04260511
eigenvalues EBANDS = -1190.81688034
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.79605331 eV
energy without entropy = -57.83865842 energy(sigma->0) = -57.81025501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1100511E-01 (-0.7558201E-02)
number of electron 76.0000046 magnetization
augmentation part 11.1273655 magnetization
Broyden mixing:
rms(total) = 0.44113E-01 rms(broyden)= 0.40097E-01
rms(prec ) = 0.56643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1209
2.5757 2.1021 1.1555 1.1555 1.0919 0.7992 0.4638 0.4638 0.2809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1732.85276149
-Hartree energ DENC = -7354.93908442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.30239883
PAW double counting = 8571.12456684 -8583.07562589
entropy T*S EENTRO = 0.03044025
eigenvalues EBANDS = -1190.83501931
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.80705842 eV
energy without entropy = -57.83749867 energy(sigma->0) = -57.81720517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.1550903E-01 (-0.4394764E-02)
number of electron 76.0000049 magnetization
augmentation part 11.1031123 magnetization
Broyden mixing:
rms(total) = 0.98640E-01 rms(broyden)= 0.98251E-01
rms(prec ) = 0.14154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0883
2.4428 2.1690 1.3081 1.0748 1.0748 0.9005 0.7014 0.4655 0.4655 0.2809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1732.85276149
-Hartree energ DENC = -7355.05054223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29953027
PAW double counting = 8558.32131521 -8570.26126520
entropy T*S EENTRO = 0.03826645
eigenvalues EBANDS = -1190.75513723
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.82256745 eV
energy without entropy = -57.86083390 energy(sigma->0) = -57.83532293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.3403566E-02 (-0.7268070E-02)
number of electron 76.0000046 magnetization
augmentation part 11.1358033 magnetization
Broyden mixing:
rms(total) = 0.85906E-01 rms(broyden)= 0.84558E-01
rms(prec ) = 0.12279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1130
2.6127 2.2625 1.7185 1.1975 0.8914 0.8914 0.9012 0.2809 0.4653 0.4653
0.5560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1732.85276149
-Hartree energ DENC = -7354.97935893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29569875
PAW double counting = 8559.03871686 -8570.97511615
entropy T*S EENTRO = 0.02697188
eigenvalues EBANDS = -1190.81134157
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.81916388 eV
energy without entropy = -57.84613576 energy(sigma->0) = -57.82815451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.7672341E-03 (-0.2284784E-02)
number of electron 76.0000047 magnetization
augmentation part 11.1174653 magnetization
Broyden mixing:
rms(total) = 0.17546E-01 rms(broyden)= 0.16345E-01
rms(prec ) = 0.23533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1399
2.5918 2.5918 1.7956 1.0710 1.0710 0.9444 0.9444 0.9649 0.2809 0.4649
0.4649 0.4940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1732.85276149
-Hartree energ DENC = -7355.03120514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29584107
PAW double counting = 8557.01959826 -8568.95298834
entropy T*S EENTRO = 0.03261318
eigenvalues EBANDS = -1190.76905542
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.81993112 eV
energy without entropy = -57.85254430 energy(sigma->0) = -57.83080218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.2419208E-02 (-0.3998237E-03)
number of electron 76.0000047 magnetization
augmentation part 11.1249800 magnetization
Broyden mixing:
rms(total) = 0.26103E-01 rms(broyden)= 0.25969E-01
rms(prec ) = 0.37892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1975
2.8045 2.5302 1.8407 1.8407 1.0592 1.0592 0.9165 0.9165 0.8949 0.2809
0.4649 0.4649 0.4950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1732.85276149
-Hartree energ DENC = -7355.03405345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29341914
PAW double counting = 8556.72373308 -8568.65746767
entropy T*S EENTRO = 0.03003546
eigenvalues EBANDS = -1190.76328217
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.82235033 eV
energy without entropy = -57.85238579 energy(sigma->0) = -57.83236215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.2228647E-03 (-0.7027598E-04)
number of electron 76.0000047 magnetization
augmentation part 11.1220397 magnetization
Broyden mixing:
rms(total) = 0.98219E-02 rms(broyden)= 0.97661E-02
rms(prec ) = 0.14134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2602
3.5248 2.4875 1.9253 1.9253 1.3862 0.9437 0.9437 1.0477 0.8772 0.8772
0.2809 0.4649 0.4649 0.4934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1732.85276149
-Hartree energ DENC = -7355.05450916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29213560
PAW double counting = 8556.08324310 -8568.01778991
entropy T*S EENTRO = 0.03113484
eigenvalues EBANDS = -1190.74205295
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.82257319 eV
energy without entropy = -57.85370803 energy(sigma->0) = -57.83295147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.4884094E-03 (-0.6739721E-04)
number of electron 76.0000047 magnetization
augmentation part 11.1190049 magnetization
Broyden mixing:
rms(total) = 0.73874E-02 rms(broyden)= 0.71752E-02
rms(prec ) = 0.10371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3368
4.2714 2.4643 2.4643 1.9854 1.1322 1.1322 1.1471 0.9276 0.9276 0.9478
0.9478 0.4649 0.4649 0.2809 0.4942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1732.85276149
-Hartree energ DENC = -7355.08574262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29253745
PAW double counting = 8555.87552411 -8567.81174428
entropy T*S EENTRO = 0.03224528
eigenvalues EBANDS = -1190.71114681
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.82306160 eV
energy without entropy = -57.85530688 energy(sigma->0) = -57.83381003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1809728E-03 (-0.2964830E-04)
number of electron 76.0000047 magnetization
augmentation part 11.1210298 magnetization
Broyden mixing:
rms(total) = 0.42270E-02 rms(broyden)= 0.41687E-02
rms(prec ) = 0.60235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4377
5.4381 2.4561 2.4561 2.0391 2.0391 0.9652 0.9652 1.1045 1.1045 0.9107
0.9107 0.9083 0.2809 0.4649 0.4649 0.4947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1732.85276149
-Hartree energ DENC = -7355.08351237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29207506
PAW double counting = 8556.59682570 -8568.53383248
entropy T*S EENTRO = 0.03157807
eigenvalues EBANDS = -1190.71164183
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.82324257 eV
energy without entropy = -57.85482064 energy(sigma->0) = -57.83376860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.5916340E-04 (-0.2659178E-05)
number of electron 76.0000047 magnetization
augmentation part 11.1204812 magnetization
Broyden mixing:
rms(total) = 0.10776E-02 rms(broyden)= 0.10671E-02
rms(prec ) = 0.15471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4810
5.9658 2.8023 2.4971 1.8844 1.8844 1.3537 1.3537 0.2809 0.4649 0.4649
0.9687 0.9687 0.9569 0.9569 0.9399 0.9399 0.4947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1732.85276149
-Hartree energ DENC = -7355.08281403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29186990
PAW double counting = 8556.69427143 -8568.63095591
entropy T*S EENTRO = 0.03174195
eigenvalues EBANDS = -1190.71268037
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.82330174 eV
energy without entropy = -57.85504369 energy(sigma->0) = -57.83388239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 595
total energy-change (2. order) :-0.3616867E-04 (-0.7783940E-06)
number of electron 76.0000047 magnetization
augmentation part 11.1202021 magnetization
Broyden mixing:
rms(total) = 0.61276E-03 rms(broyden)= 0.58743E-03
rms(prec ) = 0.83529E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5308
6.8699 2.8021 2.4685 2.4685 1.8693 1.6602 1.1980 0.9600 0.9600 0.2809
0.4649 0.4649 0.9940 0.9940 0.8648 0.8648 0.8752 0.4947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1732.85276149
-Hartree energ DENC = -7355.08380101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29182872
PAW double counting = 8556.68852823 -8568.62501399
entropy T*S EENTRO = 0.03182300
eigenvalues EBANDS = -1190.71196814
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.82333790 eV
energy without entropy = -57.85516091 energy(sigma->0) = -57.83394557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 532
total energy-change (2. order) :-0.1834034E-04 (-0.1774884E-06)
number of electron 76.0000047 magnetization
augmentation part 11.1203149 magnetization
Broyden mixing:
rms(total) = 0.13178E-03 rms(broyden)= 0.12960E-03
rms(prec ) = 0.19287E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5782
7.2829 3.1804 2.4590 2.4590 1.9374 1.9374 0.2809 0.4649 0.4649 1.0735
1.0735 0.9793 0.9793 1.0231 1.0231 0.9778 0.9778 0.9159 0.4947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1732.85276149
-Hartree energ DENC = -7355.08441401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29178282
PAW double counting = 8556.64220109 -8568.57851620
entropy T*S EENTRO = 0.03177831
eigenvalues EBANDS = -1190.71145354
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.82335625 eV
energy without entropy = -57.85513456 energy(sigma->0) = -57.83394902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 580
total energy-change (2. order) :-0.1229595E-04 (-0.1022577E-06)
number of electron 76.0000047 magnetization
augmentation part 11.1202399 magnetization
Broyden mixing:
rms(total) = 0.31469E-03 rms(broyden)= 0.31307E-03
rms(prec ) = 0.45227E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6106
7.4908 3.5576 2.4222 2.4222 2.4397 2.0508 0.2809 0.4649 0.4649 0.9730
0.9730 1.2007 1.2007 1.0807 1.0807 0.9068 0.9068 0.9004 0.9004 0.4947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1732.85276149
-Hartree energ DENC = -7355.08597402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29181609
PAW double counting = 8556.57829728 -8568.51462193
entropy T*S EENTRO = 0.03180527
eigenvalues EBANDS = -1190.70995652
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.82336854 eV
energy without entropy = -57.85517381 energy(sigma->0) = -57.83397030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 475
total energy-change (2. order) :-0.3530375E-05 (-0.1485528E-06)
number of electron 76.0000047 magnetization
augmentation part 11.1202399 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1732.85276149
-Hartree energ DENC = -7355.08614856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29181608
PAW double counting = 8556.56502803 -8568.50140872
entropy T*S EENTRO = 0.03176505
eigenvalues EBANDS = -1190.70968923
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.82337207 eV
energy without entropy = -57.85513712 energy(sigma->0) = -57.83396042
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -96.2039 2 -96.4934 3 -76.1285 4 -86.0440 5 -86.0082
6 -85.9572 7 -85.5656 8 -85.9179 9 -86.8923 10 -85.6377
11 -86.6841 12 -85.4056
E-fermi : -6.6958 XC(G=0): -2.2017 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.2340 2.00000
2 -30.7467 2.00000
3 -30.6185 2.00000
4 -30.3659 2.00000
5 -29.9584 2.00000
6 -29.9325 2.00000
7 -29.7565 2.00000
8 -29.5272 2.00000
9 -27.1225 2.00000
10 -20.2741 2.00000
11 -14.5826 2.00000
12 -14.1897 2.00000
13 -13.1406 2.00000
14 -12.9915 2.00000
15 -12.6500 2.00000
16 -12.3814 2.00000
17 -12.3289 2.00000
18 -12.2338 2.00000
19 -12.0812 2.00000
20 -11.5703 2.00000
21 -11.4021 2.00000
22 -11.0439 2.00000
23 -10.8781 2.00000
24 -10.8423 2.00000
25 -10.8039 2.00000
26 -10.7220 2.00000
27 -10.6045 2.00000
28 -10.2658 2.00000
29 -10.2179 2.00000
30 -10.1148 2.00000
31 -9.8814 2.00000
32 -9.8204 2.00000
33 -9.5498 2.00000
34 -9.4062 2.00000
35 -8.6924 2.00000
36 -8.2967 2.00000
37 -8.2084 2.00000
38 -6.8764 2.02377
39 -6.5137 -0.02647
40 -2.5983 -0.00000
41 -1.9413 -0.00000
42 -0.2160 0.00000
43 0.7305 0.00000
44 1.1018 0.00000
45 1.3982 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.2354 2.00000
2 -30.7478 2.00000
3 -30.6199 2.00000
4 -30.3674 2.00000
5 -29.9597 2.00000
6 -29.9337 2.00000
7 -29.7579 2.00000
8 -29.5283 2.00000
9 -27.1242 2.00000
10 -20.2743 2.00000
11 -14.5833 2.00000
12 -14.1904 2.00000
13 -13.1416 2.00000
14 -12.9927 2.00000
15 -12.6513 2.00000
16 -12.3823 2.00000
17 -12.3296 2.00000
18 -12.2348 2.00000
19 -12.0820 2.00000
20 -11.5716 2.00000
21 -11.4036 2.00000
22 -11.0452 2.00000
23 -10.8797 2.00000
24 -10.8438 2.00000
25 -10.8048 2.00000
26 -10.7234 2.00000
27 -10.6062 2.00000
28 -10.2669 2.00000
29 -10.2190 2.00000
30 -10.1167 2.00000
31 -9.8826 2.00000
32 -9.8219 2.00000
33 -9.5513 2.00000
34 -9.4080 2.00000
35 -8.6940 2.00000
36 -8.2985 2.00000
37 -8.2102 2.00000
38 -6.8773 2.02531
39 -6.5150 -0.02426
40 -2.6007 -0.00000
41 -1.9424 -0.00000
42 -0.1707 0.00000
43 0.7775 0.00000
44 0.9768 0.00000
45 1.2125 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.2353 2.00000
2 -30.7478 2.00000
3 -30.6198 2.00000
4 -30.3673 2.00000
5 -29.9598 2.00000
6 -29.9337 2.00000
7 -29.7579 2.00000
8 -29.5287 2.00000
9 -27.1243 2.00000
10 -20.2743 2.00000
11 -14.5856 2.00000
12 -14.1882 2.00000
13 -13.1406 2.00000
14 -12.9926 2.00000
15 -12.6516 2.00000
16 -12.3834 2.00000
17 -12.3282 2.00000
18 -12.2356 2.00000
19 -12.0832 2.00000
20 -11.5712 2.00000
21 -11.4031 2.00000
22 -11.0393 2.00000
23 -10.8824 2.00000
24 -10.8431 2.00000
25 -10.8041 2.00000
26 -10.7278 2.00000
27 -10.6078 2.00000
28 -10.2675 2.00000
29 -10.2195 2.00000
30 -10.1146 2.00000
31 -9.8830 2.00000
32 -9.8220 2.00000
33 -9.5504 2.00000
34 -9.4079 2.00000
35 -8.6948 2.00000
36 -8.2996 2.00000
37 -8.2102 2.00000
38 -6.8769 2.02467
39 -6.5154 -0.02363
40 -2.5829 -0.00000
41 -1.9172 -0.00000
42 -0.3327 0.00000
43 0.6745 0.00000
44 1.1696 0.00000
45 1.3071 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -31.2353 2.00000
2 -30.7479 2.00000
3 -30.6194 2.00000
4 -30.3671 2.00000
5 -29.9600 2.00000
6 -29.9339 2.00000
7 -29.7583 2.00000
8 -29.5284 2.00000
9 -27.1242 2.00000
10 -20.2743 2.00000
11 -14.5831 2.00000
12 -14.1903 2.00000
13 -13.1416 2.00000
14 -12.9927 2.00000
15 -12.6513 2.00000
16 -12.3823 2.00000
17 -12.3300 2.00000
18 -12.2350 2.00000
19 -12.0823 2.00000
20 -11.5716 2.00000
21 -11.4040 2.00000
22 -11.0449 2.00000
23 -10.8794 2.00000
24 -10.8435 2.00000
25 -10.8055 2.00000
26 -10.7231 2.00000
27 -10.6058 2.00000
28 -10.2673 2.00000
29 -10.2191 2.00000
30 -10.1165 2.00000
31 -9.8828 2.00000
32 -9.8221 2.00000
33 -9.5510 2.00000
34 -9.4080 2.00000
35 -8.6937 2.00000
36 -8.2984 2.00000
37 -8.2101 2.00000
38 -6.8777 2.02598
39 -6.5150 -0.02430
40 -2.5986 -0.00000
41 -1.9409 -0.00000
42 -0.1512 0.00000
43 0.6083 0.00000
44 0.9594 0.00000
45 1.3706 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -31.2353 2.00000
2 -30.7479 2.00000
3 -30.6194 2.00000
4 -30.3671 2.00000
5 -29.9595 2.00000
6 -29.9339 2.00000
7 -29.7578 2.00000
8 -29.5285 2.00000
9 -27.1243 2.00000
10 -20.2743 2.00000
11 -14.5856 2.00000
12 -14.1880 2.00000
13 -13.1408 2.00000
14 -12.9925 2.00000
15 -12.6512 2.00000
16 -12.3833 2.00000
17 -12.3279 2.00000
18 -12.2357 2.00000
19 -12.0830 2.00000
20 -11.5711 2.00000
21 -11.4031 2.00000
22 -11.0393 2.00000
23 -10.8824 2.00000
24 -10.8430 2.00000
25 -10.8039 2.00000
26 -10.7278 2.00000
27 -10.6076 2.00000
28 -10.2678 2.00000
29 -10.2191 2.00000
30 -10.1152 2.00000
31 -9.8829 2.00000
32 -9.8220 2.00000
33 -9.5506 2.00000
34 -9.4075 2.00000
35 -8.6947 2.00000
36 -8.2997 2.00000
37 -8.2096 2.00000
38 -6.8767 2.02429
39 -6.5154 -0.02357
40 -2.5835 -0.00000
41 -1.9157 -0.00000
42 -0.2934 0.00000
43 0.8568 0.00000
44 1.0590 0.00000
45 1.1081 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -31.2353 2.00000
2 -30.7481 2.00000
3 -30.6198 2.00000
4 -30.3671 2.00000
5 -29.9595 2.00000
6 -29.9338 2.00000
7 -29.7577 2.00000
8 -29.5285 2.00000
9 -27.1239 2.00000
10 -20.2743 2.00000
11 -14.5858 2.00000
12 -14.1879 2.00000
13 -13.1405 2.00000
14 -12.9927 2.00000
15 -12.6514 2.00000
16 -12.3832 2.00000
17 -12.3279 2.00000
18 -12.2357 2.00000
19 -12.0830 2.00000
20 -11.5712 2.00000
21 -11.4030 2.00000
22 -11.0395 2.00000
23 -10.8827 2.00000
24 -10.8432 2.00000
25 -10.8040 2.00000
26 -10.7278 2.00000
27 -10.6075 2.00000
28 -10.2677 2.00000
29 -10.2189 2.00000
30 -10.1152 2.00000
31 -9.8828 2.00000
32 -9.8219 2.00000
33 -9.5505 2.00000
34 -9.4075 2.00000
35 -8.6947 2.00000
36 -8.2995 2.00000
37 -8.2094 2.00000
38 -6.8768 2.02436
39 -6.5155 -0.02336
40 -2.5817 -0.00000
41 -1.9153 -0.00000
42 -0.2809 0.00000
43 0.8184 0.00000
44 0.9350 0.00000
45 1.0202 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -31.2353 2.00000
2 -30.7483 2.00000
3 -30.6196 2.00000
4 -30.3672 2.00000
5 -29.9596 2.00000
6 -29.9338 2.00000
7 -29.7579 2.00000
8 -29.5282 2.00000
9 -27.1240 2.00000
10 -20.2743 2.00000
11 -14.5831 2.00000
12 -14.1902 2.00000
13 -13.1414 2.00000
14 -12.9925 2.00000
15 -12.6511 2.00000
16 -12.3823 2.00000
17 -12.3298 2.00000
18 -12.2349 2.00000
19 -12.0822 2.00000
20 -11.5714 2.00000
21 -11.4038 2.00000
22 -11.0451 2.00000
23 -10.8795 2.00000
24 -10.8440 2.00000
25 -10.8052 2.00000
26 -10.7231 2.00000
27 -10.6058 2.00000
28 -10.2671 2.00000
29 -10.2190 2.00000
30 -10.1166 2.00000
31 -9.8827 2.00000
32 -9.8219 2.00000
33 -9.5515 2.00000
34 -9.4080 2.00000
35 -8.6933 2.00000
36 -8.2985 2.00000
37 -8.2101 2.00000
38 -6.8777 2.02599
39 -6.5151 -0.02406
40 -2.5994 -0.00000
41 -1.9390 -0.00000
42 -0.1165 0.00000
43 0.7353 0.00000
44 0.9795 0.00000
45 1.3176 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -31.2343 2.00000
2 -30.7472 2.00000
3 -30.6187 2.00000
4 -30.3659 2.00000
5 -29.9584 2.00000
6 -29.9326 2.00000
7 -29.7568 2.00000
8 -29.5273 2.00000
9 -27.1230 2.00000
10 -20.2740 2.00000
11 -14.5851 2.00000
12 -14.1874 2.00000
13 -13.1399 2.00000
14 -12.9919 2.00000
15 -12.6503 2.00000
16 -12.3827 2.00000
17 -12.3272 2.00000
18 -12.2351 2.00000
19 -12.0822 2.00000
20 -11.5701 2.00000
21 -11.4021 2.00000
22 -11.0385 2.00000
23 -10.8816 2.00000
24 -10.8423 2.00000
25 -10.8033 2.00000
26 -10.7268 2.00000
27 -10.6065 2.00000
28 -10.2665 2.00000
29 -10.2180 2.00000
30 -10.1143 2.00000
31 -9.8817 2.00000
32 -9.8206 2.00000
33 -9.5494 2.00000
34 -9.4065 2.00000
35 -8.6935 2.00000
36 -8.2984 2.00000
37 -8.2083 2.00000
38 -6.8755 2.02222
39 -6.5134 -0.02694
40 -2.5811 -0.00000
41 -1.9119 -0.00000
42 -0.2473 0.00000
43 0.9094 0.00000
44 1.0542 0.00000
45 1.1249 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
19.894 27.765 0.002 -0.002 0.005 0.004 -0.003 0.009
27.765 38.756 0.003 -0.002 0.007 0.006 -0.004 0.013
0.002 0.003 4.379 -0.000 0.001 8.173 -0.001 0.002
-0.002 -0.002 -0.000 4.383 -0.000 -0.001 8.180 -0.001
0.005 0.007 0.001 -0.000 4.384 0.002 -0.001 8.181
0.004 0.006 8.173 -0.001 0.002 15.262 -0.001 0.004
-0.003 -0.004 -0.001 8.180 -0.001 -0.001 15.274 -0.001
0.009 0.013 0.002 -0.001 8.181 0.004 -0.001 15.277
total augmentation occupancy for first ion, spin component: 1
12.137 -6.524 1.539 0.211 -0.935 -0.649 -0.088 0.394
-6.524 3.736 -1.024 -0.133 0.590 0.414 0.054 -0.241
1.539 -1.024 5.091 -0.263 0.792 -1.623 0.109 -0.335
0.211 -0.133 -0.263 6.017 0.071 0.109 -2.049 -0.027
-0.935 0.590 0.792 0.071 5.771 -0.334 -0.027 -1.954
-0.649 0.414 -1.623 0.109 -0.334 0.546 -0.045 0.138
-0.088 0.054 0.109 -2.049 -0.027 -0.045 0.732 0.010
0.394 -0.241 -0.335 -0.027 -1.954 0.138 0.010 0.694
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 20.07864 20.07864 20.07864
Ewald 441.69657 2616.15311 -1325.00173 -172.43586 -29.72846 -391.84449
Hartree 2241.33575 4401.18049 712.57494 -146.92695 13.01197 -307.77490
E(xc) -406.38760 -406.91179 -407.38510 0.12999 -0.07830 -0.39197
Local -3746.76850 -8127.87001 -480.92692 317.68511 0.02738 701.73678
n-local -304.78727 -308.08916 -305.03405 -2.49511 -3.28837 2.54793
augment 147.48454 153.74499 150.60176 1.11095 3.21823 -1.57859
Kinetic 1597.30708 1634.48970 1624.00888 -0.51651 17.61856 0.32719
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.0407952 -17.2240310 -11.0835753 -3.4483858 0.7809956 3.0219478
in kB -16.0871345 -27.5959519 -17.7578530 -5.5249255 1.2512935 4.8416963
external PRESSURE = -20.4803131 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.143E+02 -.240E+02 -.756E+01 -.168E+02 0.249E+02 0.820E+01 0.237E+01 -.164E+01 -.479E+00 0.168E-02 -.362E-02 -.125E-03
-.945E+01 -.235E+02 -.289E+02 -.167E+01 0.153E+02 0.302E+02 0.117E+02 0.103E+02 -.227E+01 -.210E-02 0.377E-02 0.134E-02
0.771E+02 0.965E+01 -.643E+02 -.919E+02 -.216E+02 0.714E+02 0.145E+02 0.122E+02 -.708E+01 -.796E-03 0.420E-02 0.744E-03
0.329E+02 -.207E+03 0.330E+03 -.309E+02 0.235E+03 -.372E+03 -.181E+01 -.276E+02 0.423E+02 0.907E-03 -.397E-02 0.165E-02
-.143E+03 -.200E+03 -.303E+03 0.166E+03 0.227E+03 0.338E+03 -.230E+02 -.276E+02 -.352E+02 -.202E-03 -.441E-02 -.157E-02
0.380E+03 -.689E+02 -.108E+03 -.428E+03 0.615E+02 0.122E+03 0.482E+02 0.742E+01 -.133E+02 0.390E-02 -.235E-02 -.688E-03
0.355E+03 -.123E+02 -.225E+03 -.394E+03 0.272E+02 0.249E+03 0.394E+02 -.143E+02 -.240E+02 0.202E-02 0.382E-02 -.491E-03
-.284E+02 0.278E+03 -.304E+03 0.377E+02 -.319E+03 0.336E+03 -.804E+01 0.405E+02 -.309E+02 -.319E-02 0.836E-03 0.204E-02
-.421E+03 -.169E+03 0.940E+02 0.462E+03 0.178E+03 -.107E+03 -.408E+02 -.920E+01 0.134E+02 -.107E-01 0.174E-02 0.441E-02
0.248E+03 0.185E+03 0.349E+03 -.266E+03 -.206E+03 -.393E+03 0.168E+02 0.207E+02 0.430E+02 -.314E-02 0.156E-02 0.515E-03
-.138E+03 0.110E+02 0.368E+03 0.142E+03 -.289E+01 -.387E+03 -.504E+01 -.837E+01 0.192E+02 -.102E-01 0.114E-01 -.479E-02
-.410E+03 0.212E+03 -.971E+02 0.422E+03 -.220E+03 0.105E+03 -.119E+02 0.773E+01 -.735E+01 0.379E-02 -.160E-02 0.469E-02
-----------------------------------------------------------------------------------------------
-.423E+02 -.102E+02 0.254E+01 0.284E-12 -.114E-12 0.426E-13 0.423E+02 0.103E+02 -.255E+01 -.181E-01 0.114E-01 0.772E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.10316 7.61367 5.38139 -0.125289 -0.749937 0.159371
3.13484 3.85522 5.31861 0.544091 2.090351 -0.975366
3.79675 5.91578 5.22557 -0.293775 0.246203 0.036014
3.17051 8.45695 4.03944 0.118707 -0.367943 0.070065
3.84741 8.46434 6.50137 -0.028732 -0.429666 -0.221830
1.59209 7.38472 5.79373 0.018589 0.056936 -0.003228
1.85809 4.40666 6.09358 -0.158327 0.702860 -0.034802
3.45844 2.65229 6.26117 1.259670 -0.317184 0.479213
5.10772 6.35296 4.80807 -0.435687 -0.429959 0.456793
2.59196 3.24336 3.98419 -0.803671 -0.150403 -0.812178
4.75622 4.09699 4.06180 -0.864108 -0.259685 0.612039
5.82686 3.28459 5.00379 0.768534 -0.391573 0.233910
-----------------------------------------------------------------------------------
total drift: -0.010329 0.046129 -0.001800
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -57.8233720715 eV
energy without entropy= -57.8551371177 energy(sigma->0) = -57.83396042
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.622 0.917 0.477 2.016
2 0.603 0.866 0.473 1.942
3 1.027 1.881 0.019 2.928
4 1.476 3.743 0.006 5.225
5 1.476 3.740 0.006 5.223
6 1.476 3.746 0.006 5.228
7 1.476 3.749 0.006 5.231
8 1.477 3.752 0.007 5.235
9 1.496 3.625 0.010 5.131
10 1.476 3.760 0.007 5.242
11 1.508 3.570 0.005 5.083
12 1.508 3.542 0.004 5.053
--------------------------------------------------
tot 15.62 36.89 1.02 53.54
total amount of memory used by VASP MPI-rank0 241669. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1621. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 195.364
User time (sec): 194.424
System time (sec): 0.940
Elapsed time (sec): 195.493
Maximum memory used (kb): 913012.
Average memory used (kb): N/A
Minor page faults: 150868
Major page faults: 0
Voluntary context switches: 2973