./iterations/neb0_image03_iter63_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 2024.09.20 02:31:27
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 0.302 0.745 0.540- 6 1.58 4 1.58 5 1.59 3 1.78
2 0.312 0.413 0.524- 8 1.59 10 1.60 7 1.62 3 1.81 11 1.99
3 0.373 0.583 0.523- 9 1.41 1 1.78 2 1.81
4 0.318 0.820 0.401- 1 1.58
5 0.384 0.821 0.652- 1 1.59
6 0.149 0.740 0.580- 1 1.58
7 0.179 0.462 0.602- 2 1.62
8 0.374 0.310 0.627- 2 1.59
9 0.509 0.613 0.501- 3 1.41
10 0.241 0.354 0.393- 2 1.60
11 0.475 0.383 0.414- 12 1.63 2 1.99
12 0.608 0.327 0.490- 11 1.63
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)
0.301528540 0.745058130 0.539669150
0.312162690 0.413435700 0.524086970
0.373034360 0.583438840 0.523121510
0.317582530 0.820373870 0.401173910
0.384019770 0.820650100 0.651938670
0.149357110 0.740169300 0.580003630
0.179425330 0.462333820 0.602118410
0.374259640 0.310028940 0.626990330
0.508633280 0.612944340 0.500504650
0.241395810 0.354046410 0.393327750
0.474708680 0.382925610 0.414242800
0.608295990 0.327346710 0.490092960
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)
0.30152854 0.74505813 0.53966915
0.31216269 0.41343570 0.52408697
0.37303436 0.58343884 0.52312151
0.31758253 0.82037387 0.40117391
0.38401977 0.82065010 0.65193867
0.14935711 0.74016930 0.58000363
0.17942533 0.46233382 0.60211841
0.37425964 0.31002894 0.62699033
0.50863328 0.61294434 0.50050465
0.24139581 0.35404641 0.39332775
0.47470868 0.38292561 0.41424280
0.60829599 0.32734671 0.49009296
position of ions in cartesian coordinates (Angst):
3.01528540 7.45058130 5.39669150
3.12162690 4.13435700 5.24086970
3.73034360 5.83438840 5.23121510
3.17582530 8.20373870 4.01173910
3.84019770 8.20650100 6.51938670
1.49357110 7.40169300 5.80003630
1.79425330 4.62333820 6.02118410
3.74259640 3.10028940 6.26990330
5.08633280 6.12944340 5.00504650
2.41395810 3.54046410 3.93327750
4.74708680 3.82925610 4.14242800
6.08295990 3.27346710 4.90092960
--------------------------------------------------------------------------------------------------------
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 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. 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 2265
Maximum index for augmentation-charges 4052 (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) : 0.7937534E+03 (-0.2590862E+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 = 1892.13350804
-Hartree energ DENC = -7395.81416213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.45808798
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00164258
eigenvalues EBANDS = -450.83958600
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 793.75335913 eV
energy without entropy = 793.75171655 energy(sigma->0) = 793.75281160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.6921066E+03 (-0.6727613E+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 = 1892.13350804
-Hartree energ DENC = -7395.81416213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.45808798
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00245100
eigenvalues EBANDS = -1142.94699331
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.64676024 eV
energy without entropy = 101.64430924 energy(sigma->0) = 101.64594324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 827
total energy-change (2. order) :-0.1611490E+03 (-0.1607006E+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 = 1892.13350804
-Hartree energ DENC = -7395.81416213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.45808798
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01037181
eigenvalues EBANDS = -1304.10389012
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.50221576 eV
energy without entropy = -59.51258757 energy(sigma->0) = -59.50567303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.4478848E+01 (-0.4439865E+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 = 1892.13350804
-Hartree energ DENC = -7395.81416213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.45808798
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01162076
eigenvalues EBANDS = -1308.58398739
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.98106407 eV
energy without entropy = -63.99268484 energy(sigma->0) = -63.98493766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.1067498E+00 (-0.1065816E+00)
number of electron 76.0000342 magnetization
augmentation part 11.8354949 magnetization
Broyden mixing:
rms(total) = 0.20266E+01 rms(broyden)= 0.20177E+01
rms(prec ) = 0.23312E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1892.13350804
-Hartree energ DENC = -7395.81416213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.45808798
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1308.69071286
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.08781389 eV
energy without entropy = -64.09941031 energy(sigma->0) = -64.09167937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2209429E+01 (-0.4989786E+01)
number of electron 76.0000311 magnetization
augmentation part 11.5061865 magnetization
Broyden mixing:
rms(total) = 0.17677E+01 rms(broyden)= 0.17598E+01
rms(prec ) = 0.24423E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5930
0.5930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1892.13350804
-Hartree energ DENC = -7479.09070138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08928575
PAW double counting = 6454.37790279 -6468.37448540
entropy T*S EENTRO = 0.01159712
eigenvalues EBANDS = -1226.75799524
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.87838454 eV
energy without entropy = -61.88998166 energy(sigma->0) = -61.88225024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 987
total energy-change (2. order) : 0.1299644E+01 (-0.6169590E+01)
number of electron 76.0000315 magnetization
augmentation part 11.0662951 magnetization
Broyden mixing:
rms(total) = 0.11210E+01 rms(broyden)= 0.11096E+01
rms(prec ) = 0.13223E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8472
1.3777 0.3166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1892.13350804
-Hartree energ DENC = -7494.83749295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.18842938
PAW double counting = 6943.01781688 -6957.16425531
entropy T*S EENTRO = 0.02394694
eigenvalues EBANDS = -1210.67319683
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.57874007 eV
energy without entropy = -60.60268701 energy(sigma->0) = -60.58672238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.7419776E+00 (-0.1103516E+00)
number of electron 76.0000320 magnetization
augmentation part 11.0706584 magnetization
Broyden mixing:
rms(total) = 0.69300E+00 rms(broyden)= 0.69224E+00
rms(prec ) = 0.87735E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0143
0.3702 0.8836 1.7890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1892.13350804
-Hartree energ DENC = -7500.41133909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63561587
PAW double counting = 8038.28198817 -8051.38499870
entropy T*S EENTRO = 0.02868233
eigenvalues EBANDS = -1205.85272287
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.83676246 eV
energy without entropy = -59.86544479 energy(sigma->0) = -59.84632323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.5731149E+00 (-0.9416704E-01)
number of electron 76.0000313 magnetization
augmentation part 11.0838248 magnetization
Broyden mixing:
rms(total) = 0.47213E+00 rms(broyden)= 0.47190E+00
rms(prec ) = 0.64790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9878
1.9912 0.9778 0.3484 0.6336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1892.13350804
-Hartree energ DENC = -7502.54949145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89155154
PAW double counting = 8644.34755429 -8656.78154934
entropy T*S EENTRO = 0.01160522
eigenvalues EBANDS = -1204.04932965
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.26364757 eV
energy without entropy = -59.27525279 energy(sigma->0) = -59.26751598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.1873920E+00 (-0.1689535E+00)
number of electron 76.0000316 magnetization
augmentation part 11.1951887 magnetization
Broyden mixing:
rms(total) = 0.35529E+00 rms(broyden)= 0.34809E+00
rms(prec ) = 0.49141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9809
1.9739 1.2766 0.3364 0.6588 0.6588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1892.13350804
-Hartree energ DENC = -7503.52995204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.92983658
PAW double counting = 8817.93641650 -8830.15725711
entropy T*S EENTRO = -0.01513827
eigenvalues EBANDS = -1203.10617303
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.07625555 eV
energy without entropy = -59.06111727 energy(sigma->0) = -59.07120946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 987
total energy-change (2. order) :-0.1117539E+00 (-0.2027382E+00)
number of electron 76.0000319 magnetization
augmentation part 11.0960149 magnetization
Broyden mixing:
rms(total) = 0.32404E+00 rms(broyden)= 0.31991E+00
rms(prec ) = 0.46316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0427
2.2449 1.5709 1.0147 0.3292 0.5484 0.5484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1892.13350804
-Hartree energ DENC = -7503.82562597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93157614
PAW double counting = 8826.11976405 -8838.27442085
entropy T*S EENTRO = 0.01645005
eigenvalues EBANDS = -1203.02176471
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.18800946 eV
energy without entropy = -59.20445951 energy(sigma->0) = -59.19349281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.9938622E-01 (-0.7039263E-01)
number of electron 76.0000316 magnetization
augmentation part 11.1833548 magnetization
Broyden mixing:
rms(total) = 0.21016E+00 rms(broyden)= 0.20588E+00
rms(prec ) = 0.29429E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0763
2.3220 1.9536 1.0903 0.8307 0.3222 0.5077 0.5077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1892.13350804
-Hartree energ DENC = -7504.32075902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95952287
PAW double counting = 8839.17862507 -8851.27265044
entropy T*S EENTRO = -0.00961864
eigenvalues EBANDS = -1202.48975490
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.08862324 eV
energy without entropy = -59.07900460 energy(sigma->0) = -59.08541703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.1785732E-01 (-0.3552734E-01)
number of electron 76.0000318 magnetization
augmentation part 11.1136482 magnetization
Broyden mixing:
rms(total) = 0.19680E+00 rms(broyden)= 0.19402E+00
rms(prec ) = 0.28221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0840
2.6244 2.0037 1.1814 0.7731 0.7731 0.5532 0.4449 0.3187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1892.13350804
-Hartree energ DENC = -7505.55384885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02571462
PAW double counting = 8835.95206908 -8848.03747719
entropy T*S EENTRO = 0.03632276
eigenvalues EBANDS = -1201.39527281
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.10648056 eV
energy without entropy = -59.14280332 energy(sigma->0) = -59.11858815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.9280219E-03 (-0.3285142E-01)
number of electron 76.0000316 magnetization
augmentation part 11.1859451 magnetization
Broyden mixing:
rms(total) = 0.24266E+00 rms(broyden)= 0.23946E+00
rms(prec ) = 0.34640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0194
2.4823 2.0921 1.1499 0.8386 0.8386 0.5574 0.5574 0.3522 0.3061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1892.13350804
-Hartree energ DENC = -7505.77421799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03106038
PAW double counting = 8831.15454938 -8843.22230284
entropy T*S EENTRO = -0.01588389
eigenvalues EBANDS = -1201.14476941
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.10555254 eV
energy without entropy = -59.08966865 energy(sigma->0) = -59.10025791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) : 0.1579036E-01 (-0.7874203E-02)
number of electron 76.0000317 magnetization
augmentation part 11.1511626 magnetization
Broyden mixing:
rms(total) = 0.35503E-01 rms(broyden)= 0.32497E-01
rms(prec ) = 0.47130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0565
2.4608 2.2475 1.2252 1.2252 0.8273 0.8273 0.5482 0.5482 0.3493 0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1892.13350804
-Hartree energ DENC = -7505.81461259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03486578
PAW double counting = 8829.19945967 -8841.26572234
entropy T*S EENTRO = 0.00464166
eigenvalues EBANDS = -1201.11440617
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.08976217 eV
energy without entropy = -59.09440383 energy(sigma->0) = -59.09130939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) :-0.1087640E-01 (-0.3275188E-03)
number of electron 76.0000317 magnetization
augmentation part 11.1450564 magnetization
Broyden mixing:
rms(total) = 0.10291E-01 rms(broyden)= 0.77009E-02
rms(prec ) = 0.11730E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1210
2.5220 2.5220 1.8589 1.2471 0.9154 0.7418 0.7418 0.5591 0.5591 0.3561
0.3080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1892.13350804
-Hartree energ DENC = -7505.89690772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02883312
PAW double counting = 8826.36208831 -8838.42194758
entropy T*S EENTRO = 0.00904181
eigenvalues EBANDS = -1201.04775835
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.10063858 eV
energy without entropy = -59.10968039 energy(sigma->0) = -59.10365251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.3556147E-02 (-0.1273416E-03)
number of electron 76.0000317 magnetization
augmentation part 11.1492146 magnetization
Broyden mixing:
rms(total) = 0.18259E-01 rms(broyden)= 0.18217E-01
rms(prec ) = 0.26880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1775
2.9995 2.4051 2.1345 1.1679 1.1679 0.9483 0.7650 0.7650 0.5570 0.5570
0.3552 0.3078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1892.13350804
-Hartree energ DENC = -7505.98821040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02595313
PAW double counting = 8824.67525342 -8836.73097744
entropy T*S EENTRO = 0.00562998
eigenvalues EBANDS = -1200.95785524
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.10419472 eV
energy without entropy = -59.10982471 energy(sigma->0) = -59.10607138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) :-0.5300539E-03 (-0.5992367E-04)
number of electron 76.0000317 magnetization
augmentation part 11.1462771 magnetization
Broyden mixing:
rms(total) = 0.31600E-02 rms(broyden)= 0.28149E-02
rms(prec ) = 0.44957E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
3.4383 2.4882 2.2029 1.8448 1.1748 0.8104 0.8104 0.9324 0.9324 0.5582
0.5582 0.3553 0.3078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1892.13350804
-Hartree energ DENC = -7506.12346264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02913630
PAW double counting = 8825.14388631 -8837.19916859
entropy T*S EENTRO = 0.00742877
eigenvalues EBANDS = -1200.82855674
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.10472478 eV
energy without entropy = -59.11215355 energy(sigma->0) = -59.10720103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.6439088E-03 (-0.1408955E-04)
number of electron 76.0000317 magnetization
augmentation part 11.1475786 magnetization
Broyden mixing:
rms(total) = 0.95662E-02 rms(broyden)= 0.95553E-02
rms(prec ) = 0.14010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3198
4.1863 2.4895 2.3183 2.0108 1.1164 0.9834 0.9834 1.0136 0.7981 0.7981
0.5579 0.5579 0.3553 0.3078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1892.13350804
-Hartree energ DENC = -7506.15659835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02758441
PAW double counting = 8825.17390964 -8837.23159881
entropy T*S EENTRO = 0.00660160
eigenvalues EBANDS = -1200.79127900
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.10536869 eV
energy without entropy = -59.11197029 energy(sigma->0) = -59.10756922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 611
total energy-change (2. order) :-0.7879121E-04 (-0.8588515E-05)
number of electron 76.0000317 magnetization
augmentation part 11.1464878 magnetization
Broyden mixing:
rms(total) = 0.31888E-02 rms(broyden)= 0.31317E-02
rms(prec ) = 0.46320E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4270
5.2267 2.6362 2.6362 1.8674 1.4596 1.1802 1.1802 0.9230 0.9230 0.7966
0.7966 0.5580 0.5580 0.3078 0.3553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1892.13350804
-Hartree energ DENC = -7506.16594885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02716061
PAW double counting = 8825.33645263 -8837.39519290
entropy T*S EENTRO = 0.00745253
eigenvalues EBANDS = -1200.78138331
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.10544748 eV
energy without entropy = -59.11290000 energy(sigma->0) = -59.10793165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 586
total energy-change (2. order) :-0.1465313E-03 (-0.7740020E-06)
number of electron 76.0000317 magnetization
augmentation part 11.1464803 magnetization
Broyden mixing:
rms(total) = 0.32758E-02 rms(broyden)= 0.32738E-02
rms(prec ) = 0.47643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5032
6.2284 3.0071 2.4503 1.9627 1.4698 1.4698 1.1183 1.0532 1.0532 0.8002
0.8002 0.8588 0.5580 0.5580 0.3078 0.3553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1892.13350804
-Hartree energ DENC = -7506.16754544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02694045
PAW double counting = 8825.72529983 -8837.78424756
entropy T*S EENTRO = 0.00744475
eigenvalues EBANDS = -1200.77949787
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.10559401 eV
energy without entropy = -59.11303876 energy(sigma->0) = -59.10807559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.4752154E-04 (-0.2716608E-06)
number of electron 76.0000317 magnetization
augmentation part 11.1465070 magnetization
Broyden mixing:
rms(total) = 0.34332E-02 rms(broyden)= 0.34332E-02
rms(prec ) = 0.49690E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5848
7.0312 3.2159 2.4925 2.4925 1.8133 1.3726 1.1760 1.1760 0.7999 0.7999
1.0009 0.8961 0.8961 0.5580 0.5580 0.3078 0.3553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1892.13350804
-Hartree energ DENC = -7506.16519144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02667907
PAW double counting = 8825.69038054 -8837.74914655
entropy T*S EENTRO = 0.00743426
eigenvalues EBANDS = -1200.78180923
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.10564153 eV
energy without entropy = -59.11307579 energy(sigma->0) = -59.10811962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) :-0.2867230E-04 (-0.5792512E-05)
number of electron 76.0000317 magnetization
augmentation part 11.1455750 magnetization
Broyden mixing:
rms(total) = 0.21807E-02 rms(broyden)= 0.21007E-02
rms(prec ) = 0.30381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5958
7.3617 3.3548 2.4395 2.4395 1.8665 1.4179 1.2534 1.2534 1.0742 1.0742
0.7987 0.7987 0.9063 0.9063 0.5580 0.5580 0.3078 0.3553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1892.13350804
-Hartree energ DENC = -7506.16681806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02676470
PAW double counting = 8825.57946586 -8837.63801349
entropy T*S EENTRO = 0.00812962
eigenvalues EBANDS = -1200.78121065
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.10567020 eV
energy without entropy = -59.11379982 energy(sigma->0) = -59.10838008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1245837E-04 (-0.3529479E-06)
number of electron 76.0000317 magnetization
augmentation part 11.1457637 magnetization
Broyden mixing:
rms(total) = 0.99285E-03 rms(broyden)= 0.99284E-03
rms(prec ) = 0.14284E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6307
7.5490 3.4888 2.6031 2.6031 1.8465 1.8465 1.3475 1.3475 1.0577 1.0577
1.0728 0.8002 0.8002 0.8919 0.8919 0.5580 0.5580 0.3078 0.3553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1892.13350804
-Hartree energ DENC = -7506.16642049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02672456
PAW double counting = 8825.57893359 -8837.63747004
entropy T*S EENTRO = 0.00798304
eigenvalues EBANDS = -1200.78144515
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.10568266 eV
energy without entropy = -59.11366570 energy(sigma->0) = -59.10834367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7783166E-05 (-0.2943057E-06)
number of electron 76.0000317 magnetization
augmentation part 11.1457637 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1892.13350804
-Hartree energ DENC = -7506.16603888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02668196
PAW double counting = 8825.49852032 -8837.55703591
entropy T*S EENTRO = 0.00783390
eigenvalues EBANDS = -1200.78166366
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.10569044 eV
energy without entropy = -59.11352435 energy(sigma->0) = -59.10830175
--------------------------------------------------------------------------------------------------------
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 -96.2604 2 -95.9030 3 -76.3882 4 -86.0938 5 -86.0735
6 -86.1674 7 -85.1021 8 -85.4745 9 -87.2843 10 -85.5688
11 -87.1185 12 -85.8889
E-fermi : -7.1258 XC(G=0): -2.1795 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.8844 2.00000
2 -31.0150 2.00000
3 -30.7627 2.00000
4 -30.1113 2.00000
5 -30.0460 2.00000
6 -30.0207 2.00000
7 -29.5353 2.00000
8 -29.0672 2.00000
9 -27.5237 2.00000
10 -21.2006 2.00000
11 -15.2236 2.00000
12 -14.5922 2.00000
13 -13.6852 2.00000
14 -13.2222 2.00000
15 -12.9881 2.00000
16 -12.5418 2.00000
17 -12.3509 2.00000
18 -12.1861 2.00000
19 -12.0075 2.00000
20 -11.7797 2.00000
21 -11.2355 2.00000
22 -11.0701 2.00000
23 -10.9882 2.00000
24 -10.9806 2.00000
25 -10.7702 2.00000
26 -10.5652 2.00000
27 -10.4343 2.00000
28 -10.3557 2.00000
29 -10.2663 2.00000
30 -9.9464 2.00000
31 -9.9099 2.00000
32 -9.8738 2.00000
33 -9.3890 2.00000
34 -9.1719 2.00000
35 -9.0762 2.00000
36 -8.7260 2.00000
37 -8.5829 2.00000
38 -7.2746 1.94855
39 -6.9741 0.04289
40 -2.2376 -0.00000
41 -0.7939 0.00000
42 0.7156 0.00000
43 0.9316 0.00000
44 1.2230 0.00000
45 1.3859 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.8856 2.00000
2 -31.0163 2.00000
3 -30.7641 2.00000
4 -30.1126 2.00000
5 -30.0474 2.00000
6 -30.0221 2.00000
7 -29.5366 2.00000
8 -29.0685 2.00000
9 -27.5253 2.00000
10 -21.2009 2.00000
11 -15.2242 2.00000
12 -14.5931 2.00000
13 -13.6864 2.00000
14 -13.2230 2.00000
15 -12.9890 2.00000
16 -12.5427 2.00000
17 -12.3521 2.00000
18 -12.1873 2.00000
19 -12.0087 2.00000
20 -11.7808 2.00000
21 -11.2363 2.00000
22 -11.0717 2.00000
23 -10.9897 2.00000
24 -10.9814 2.00000
25 -10.7714 2.00000
26 -10.5665 2.00000
27 -10.4356 2.00000
28 -10.3571 2.00000
29 -10.2677 2.00000
30 -9.9477 2.00000
31 -9.9117 2.00000
32 -9.8751 2.00000
33 -9.3906 2.00000
34 -9.1730 2.00000
35 -9.0779 2.00000
36 -8.7280 2.00000
37 -8.5850 2.00000
38 -7.2765 1.95435
39 -6.9765 0.05005
40 -2.2471 -0.00000
41 -0.7473 0.00000
42 0.7156 0.00000
43 0.8377 0.00000
44 1.2373 0.00000
45 1.3185 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.8857 2.00000
2 -31.0165 2.00000
3 -30.7637 2.00000
4 -30.1128 2.00000
5 -30.0475 2.00000
6 -30.0221 2.00000
7 -29.5367 2.00000
8 -29.0682 2.00000
9 -27.5254 2.00000
10 -21.2008 2.00000
11 -15.2246 2.00000
12 -14.5930 2.00000
13 -13.6860 2.00000
14 -13.2232 2.00000
15 -12.9890 2.00000
16 -12.5422 2.00000
17 -12.3523 2.00000
18 -12.1872 2.00000
19 -12.0094 2.00000
20 -11.7806 2.00000
21 -11.2339 2.00000
22 -11.0719 2.00000
23 -10.9899 2.00000
24 -10.9818 2.00000
25 -10.7726 2.00000
26 -10.5653 2.00000
27 -10.4372 2.00000
28 -10.3577 2.00000
29 -10.2669 2.00000
30 -9.9480 2.00000
31 -9.9116 2.00000
32 -9.8755 2.00000
33 -9.3910 2.00000
34 -9.1732 2.00000
35 -9.0780 2.00000
36 -8.7280 2.00000
37 -8.5852 2.00000
38 -7.2761 1.95322
39 -6.9767 0.05068
40 -2.2401 -0.00000
41 -0.6243 0.00000
42 0.1189 0.00000
43 1.0989 0.00000
44 1.3236 0.00000
45 1.5788 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -31.8857 2.00000
2 -31.0165 2.00000
3 -30.7639 2.00000
4 -30.1126 2.00000
5 -30.0476 2.00000
6 -30.0221 2.00000
7 -29.5365 2.00000
8 -29.0684 2.00000
9 -27.5253 2.00000
10 -21.2009 2.00000
11 -15.2242 2.00000
12 -14.5931 2.00000
13 -13.6861 2.00000
14 -13.2233 2.00000
15 -12.9890 2.00000
16 -12.5429 2.00000
17 -12.3522 2.00000
18 -12.1870 2.00000
19 -12.0087 2.00000
20 -11.7811 2.00000
21 -11.2367 2.00000
22 -11.0716 2.00000
23 -10.9894 2.00000
24 -10.9815 2.00000
25 -10.7717 2.00000
26 -10.5665 2.00000
27 -10.4357 2.00000
28 -10.3573 2.00000
29 -10.2679 2.00000
30 -9.9482 2.00000
31 -9.9114 2.00000
32 -9.8749 2.00000
33 -9.3904 2.00000
34 -9.1733 2.00000
35 -9.0778 2.00000
36 -8.7281 2.00000
37 -8.5846 2.00000
38 -7.2762 1.95350
39 -6.9764 0.04957
40 -2.2405 -0.00000
41 -0.7425 0.00000
42 0.6474 0.00000
43 0.7786 0.00000
44 1.1656 0.00000
45 1.5095 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -31.8856 2.00000
2 -31.0162 2.00000
3 -30.7638 2.00000
4 -30.1126 2.00000
5 -30.0474 2.00000
6 -30.0220 2.00000
7 -29.5364 2.00000
8 -29.0685 2.00000
9 -27.5254 2.00000
10 -21.2008 2.00000
11 -15.2246 2.00000
12 -14.5928 2.00000
13 -13.6861 2.00000
14 -13.2232 2.00000
15 -12.9890 2.00000
16 -12.5422 2.00000
17 -12.3523 2.00000
18 -12.1874 2.00000
19 -12.0095 2.00000
20 -11.7805 2.00000
21 -11.2337 2.00000
22 -11.0716 2.00000
23 -10.9898 2.00000
24 -10.9817 2.00000
25 -10.7728 2.00000
26 -10.5651 2.00000
27 -10.4370 2.00000
28 -10.3576 2.00000
29 -10.2667 2.00000
30 -9.9482 2.00000
31 -9.9115 2.00000
32 -9.8752 2.00000
33 -9.3909 2.00000
34 -9.1732 2.00000
35 -9.0779 2.00000
36 -8.7279 2.00000
37 -8.5850 2.00000
38 -7.2756 1.95186
39 -6.9762 0.04894
40 -2.2458 -0.00000
41 -0.5865 0.00000
42 0.2094 0.00000
43 1.0685 0.00000
44 1.1638 0.00000
45 1.3730 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -31.8856 2.00000
2 -31.0165 2.00000
3 -30.7640 2.00000
4 -30.1127 2.00000
5 -30.0472 2.00000
6 -30.0219 2.00000
7 -29.5365 2.00000
8 -29.0683 2.00000
9 -27.5252 2.00000
10 -21.2008 2.00000
11 -15.2245 2.00000
12 -14.5929 2.00000
13 -13.6861 2.00000
14 -13.2231 2.00000
15 -12.9888 2.00000
16 -12.5425 2.00000
17 -12.3522 2.00000
18 -12.1872 2.00000
19 -12.0088 2.00000
20 -11.7806 2.00000
21 -11.2340 2.00000
22 -11.0718 2.00000
23 -10.9899 2.00000
24 -10.9818 2.00000
25 -10.7725 2.00000
26 -10.5653 2.00000
27 -10.4370 2.00000
28 -10.3577 2.00000
29 -10.2668 2.00000
30 -9.9480 2.00000
31 -9.9114 2.00000
32 -9.8756 2.00000
33 -9.3911 2.00000
34 -9.1731 2.00000
35 -9.0780 2.00000
36 -8.7276 2.00000
37 -8.5851 2.00000
38 -7.2757 1.95198
39 -6.9768 0.05084
40 -2.2400 -0.00000
41 -0.5802 0.00000
42 0.2051 0.00000
43 0.8621 0.00000
44 1.1536 0.00000
45 1.3476 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -31.8856 2.00000
2 -31.0163 2.00000
3 -30.7639 2.00000
4 -30.1125 2.00000
5 -30.0475 2.00000
6 -30.0220 2.00000
7 -29.5366 2.00000
8 -29.0684 2.00000
9 -27.5252 2.00000
10 -21.2008 2.00000
11 -15.2243 2.00000
12 -14.5931 2.00000
13 -13.6860 2.00000
14 -13.2232 2.00000
15 -12.9890 2.00000
16 -12.5429 2.00000
17 -12.3520 2.00000
18 -12.1871 2.00000
19 -12.0084 2.00000
20 -11.7811 2.00000
21 -11.2365 2.00000
22 -11.0713 2.00000
23 -10.9895 2.00000
24 -10.9817 2.00000
25 -10.7714 2.00000
26 -10.5663 2.00000
27 -10.4354 2.00000
28 -10.3573 2.00000
29 -10.2680 2.00000
30 -9.9480 2.00000
31 -9.9112 2.00000
32 -9.8751 2.00000
33 -9.3903 2.00000
34 -9.1732 2.00000
35 -9.0780 2.00000
36 -8.7279 2.00000
37 -8.5847 2.00000
38 -7.2758 1.95233
39 -6.9764 0.04971
40 -2.2464 -0.00000
41 -0.7021 0.00000
42 0.7817 0.00000
43 0.8149 0.00000
44 1.0175 0.00000
45 1.3573 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -31.8847 2.00000
2 -31.0153 2.00000
3 -30.7628 2.00000
4 -30.1116 2.00000
5 -30.0463 2.00000
6 -30.0210 2.00000
7 -29.5355 2.00000
8 -29.0672 2.00000
9 -27.5241 2.00000
10 -21.2005 2.00000
11 -15.2241 2.00000
12 -14.5923 2.00000
13 -13.6853 2.00000
14 -13.2224 2.00000
15 -12.9882 2.00000
16 -12.5418 2.00000
17 -12.3513 2.00000
18 -12.1865 2.00000
19 -12.0083 2.00000
20 -11.7797 2.00000
21 -11.2332 2.00000
22 -11.0709 2.00000
23 -10.9890 2.00000
24 -10.9806 2.00000
25 -10.7711 2.00000
26 -10.5642 2.00000
27 -10.4359 2.00000
28 -10.3564 2.00000
29 -10.2661 2.00000
30 -9.9466 2.00000
31 -9.9104 2.00000
32 -9.8744 2.00000
33 -9.3897 2.00000
34 -9.1719 2.00000
35 -9.0767 2.00000
36 -8.7265 2.00000
37 -8.5835 2.00000
38 -7.2740 1.94677
39 -6.9748 0.04475
40 -2.2437 -0.00000
41 -0.5471 0.00000
42 0.2822 0.00000
43 0.9809 0.00000
44 1.2666 0.00000
45 1.2996 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
19.910 27.787 -0.000 -0.000 0.000 -0.000 -0.000 0.000
27.787 38.786 -0.000 -0.000 0.000 -0.000 -0.001 0.001
-0.000 -0.000 4.385 -0.000 0.001 8.184 -0.000 0.002
-0.000 -0.000 -0.000 4.388 -0.000 -0.000 8.188 -0.000
0.000 0.000 0.001 -0.000 4.389 0.002 -0.000 8.191
-0.000 -0.000 8.184 -0.000 0.002 15.282 -0.001 0.003
-0.000 -0.001 -0.000 8.188 -0.000 -0.001 15.289 -0.001
0.000 0.001 0.002 -0.000 8.191 0.003 -0.001 15.294
total augmentation occupancy for first ion, spin component: 1
12.817 -6.908 1.188 0.138 -0.494 -0.532 -0.061 0.222
-6.908 3.936 -0.820 -0.094 0.338 0.353 0.040 -0.147
1.188 -0.820 5.106 -0.106 0.337 -1.617 0.050 -0.163
0.138 -0.094 -0.106 6.320 0.002 0.050 -2.164 -0.001
-0.494 0.338 0.337 0.002 6.326 -0.164 -0.002 -2.166
-0.532 0.353 -1.617 0.050 -0.164 0.536 -0.022 0.075
-0.061 0.040 0.050 -2.164 -0.002 -0.022 0.776 0.001
0.222 -0.147 -0.163 -0.001 -2.166 0.075 0.001 0.776
------------------------ 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 1010.81718 2188.52376 -1307.21239 -338.66132 130.99467 -263.71112
Hartree 2681.26874 4050.40098 774.49617 -273.02469 125.07223 -231.90274
E(xc) -406.97741 -407.93197 -408.14301 0.01420 0.03919 -0.28589
Local -4735.78255 -7361.01338 -572.33736 605.16460 -264.24606 506.59305
n-local -300.72204 -310.10260 -309.16684 -2.48564 -1.76758 4.61302
augment 143.84698 156.17806 152.20282 1.81732 1.75925 -3.12049
Kinetic 1576.63725 1651.73638 1638.65749 7.14458 8.10581 -12.56271
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8332101 -12.1301410 -11.4244850 -0.0309437 -0.0424932 -0.3768790
in kB -17.3567236 -19.4346369 -18.3040509 -0.0495773 -0.0680817 -0.6038269
external PRESSURE = -18.3651372 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
-----------------------------------------------------------------------------------------------
0.309E+02 -.528E+02 -.711E+01 -.314E+02 0.536E+02 0.727E+01 0.524E+00 -.587E+00 -.121E+00 0.690E-03 -.131E-02 -.103E-03
0.315E+02 0.313E+02 -.565E+01 -.369E+02 -.320E+02 0.921E+01 0.529E+01 0.728E+00 -.340E+01 -.566E-03 0.195E-02 0.612E-03
0.713E+02 -.261E+02 -.261E+02 -.863E+02 0.198E+02 0.312E+02 0.150E+02 0.629E+01 -.499E+01 0.192E-03 0.133E-02 0.536E-03
0.155E+02 -.235E+03 0.343E+03 -.105E+02 0.259E+03 -.387E+03 -.495E+01 -.242E+02 0.441E+02 0.476E-03 -.141E-02 0.742E-03
-.151E+03 -.238E+03 -.310E+03 0.177E+03 0.262E+03 0.346E+03 -.262E+02 -.244E+02 -.359E+02 0.295E-04 -.167E-02 -.765E-03
0.387E+03 -.124E+03 -.107E+03 -.437E+03 0.123E+03 0.121E+03 0.500E+02 0.149E+01 -.136E+02 0.128E-02 -.908E-03 -.250E-03
0.378E+03 0.405E+02 -.232E+03 -.416E+03 -.287E+02 0.254E+03 0.384E+02 -.117E+02 -.224E+02 0.102E-02 0.148E-02 -.170E-03
-.486E+02 0.290E+03 -.346E+03 0.679E+02 -.322E+03 0.379E+03 -.193E+02 0.326E+02 -.326E+02 -.136E-02 0.111E-02 0.791E-03
-.457E+03 -.168E+03 0.515E+02 0.504E+03 0.176E+03 -.592E+02 -.472E+02 -.759E+01 0.767E+01 -.385E-02 0.110E-02 0.116E-02
0.268E+03 0.194E+03 0.346E+03 -.290E+03 -.212E+03 -.384E+03 0.223E+02 0.179E+02 0.387E+02 -.834E-03 0.983E-03 0.473E-03
-.115E+03 0.934E+02 0.357E+03 0.118E+03 -.924E+02 -.378E+03 -.297E+01 -.104E+01 0.211E+02 -.436E-02 0.331E-02 -.166E-02
-.426E+03 0.199E+03 -.543E+02 0.441E+03 -.205E+03 0.615E+02 -.144E+02 0.638E+01 -.741E+01 0.196E-02 -.135E-03 0.148E-02
-----------------------------------------------------------------------------------------------
-.164E+02 0.413E+01 0.882E+01 -.114E-12 -.568E-13 0.142E-12 0.165E+02 -.416E+01 -.883E+01 -.532E-02 0.583E-02 0.284E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.01529 7.45058 5.39669 0.054864 0.188664 0.038957
3.12163 4.13436 5.24087 -0.131835 0.053266 0.161567
3.73034 5.83439 5.23122 -0.091463 -0.034833 0.046777
3.17583 8.20374 4.01174 0.032688 -0.050206 0.100100
3.84020 8.20650 6.51939 -0.068094 -0.071061 -0.137480
1.49357 7.40169 5.80004 0.009973 -0.116735 -0.045729
1.79425 4.62334 6.02118 -0.049513 0.080972 0.053019
3.74260 3.10029 6.26990 -0.027100 -0.000630 0.039065
5.08633 6.12944 5.00505 0.112956 -0.077038 -0.008025
2.41396 3.54046 3.93328 0.242554 -0.007354 -0.065601
4.74709 3.82926 4.14243 0.040861 -0.068587 -0.020673
6.08296 3.27347 4.90093 -0.125891 0.103541 -0.161977
-----------------------------------------------------------------------------------
total drift: 0.017630 -0.029455 -0.009431
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.1056904440 eV
energy without entropy= -59.1135243486 energy(sigma->0) = -59.10830175
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.625 0.946 0.500 2.071
2 0.602 0.906 0.488 1.997
3 0.999 2.022 0.023 3.044
4 1.476 3.745 0.006 5.227
5 1.476 3.745 0.006 5.227
6 1.476 3.746 0.006 5.229
7 1.474 3.751 0.006 5.231
8 1.475 3.751 0.006 5.232
9 1.495 3.634 0.012 5.142
10 1.476 3.742 0.006 5.224
11 1.504 3.576 0.005 5.085
12 1.511 3.518 0.003 5.032
--------------------------------------------------
tot 15.59 37.08 1.07 53.74
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. 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): 191.861
User time (sec): 190.913
System time (sec): 0.948
Elapsed time (sec): 192.011
Maximum memory used (kb): 908372.
Average memory used (kb): N/A
Minor page faults: 175525
Major page faults: 0
Voluntary context switches: 2441