iterations/neb0_image09_iter178_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (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 2024.09.30 04:47:31
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.217 0.494- 6 1.64 5 1.64
2 0.568 0.452 0.401- 8 1.64 6 1.64
3 0.323 0.349 0.678- 7 1.64 5 1.65
4 0.375 0.578 0.543- 8 1.64 7 1.65
5 0.334 0.216 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.298 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.299 0.512 0.673- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.510 0.598 0.452- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.336 0.097 0.671- 5 1.48
10 0.218 0.213 0.488- 5 1.49
11 0.660 0.229 0.325- 6 1.48
12 0.705 0.302 0.556- 6 1.49
13 0.154 0.541 0.659- 7 1.49
14 0.355 0.568 0.798- 7 1.49
15 0.319 0.905 0.426- 18 0.75
16 0.474 0.676 0.332- 8 1.48
17 0.615 0.665 0.534- 8 1.49
18 0.288 0.856 0.474- 15 0.75
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)
0.472038240 0.216522280 0.494016560
0.568023400 0.452416550 0.400860610
0.323217350 0.349221590 0.678149980
0.374687890 0.578455580 0.542573020
0.333593660 0.215590890 0.582386000
0.605575680 0.298350060 0.444545240
0.299052960 0.511818960 0.673208210
0.510321590 0.597663470 0.452044650
0.335744800 0.096984150 0.671431130
0.218247830 0.212888820 0.488012530
0.659518440 0.229155060 0.324904880
0.704572160 0.302148730 0.556056550
0.154012490 0.540800850 0.659106640
0.355486720 0.568207150 0.798479920
0.319069060 0.904559680 0.425626830
0.474003290 0.676351440 0.331955320
0.614737480 0.665468780 0.533775370
0.288183060 0.855913880 0.473924270
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
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= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 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 = 4 4 10
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 = 605.4 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 = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 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 = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
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 10
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)
0.47203824 0.21652228 0.49401656
0.56802340 0.45241655 0.40086061
0.32321735 0.34922159 0.67814998
0.37468789 0.57845558 0.54257302
0.33359366 0.21559089 0.58238600
0.60557568 0.29835006 0.44454524
0.29905296 0.51181896 0.67320821
0.51032159 0.59766347 0.45204465
0.33574480 0.09698415 0.67143113
0.21824783 0.21288882 0.48801253
0.65951844 0.22915506 0.32490488
0.70457216 0.30214873 0.55605655
0.15401249 0.54080085 0.65910664
0.35548672 0.56820715 0.79847992
0.31906906 0.90455968 0.42562683
0.47400329 0.67635144 0.33195532
0.61473748 0.66546878 0.53377537
0.28818306 0.85591388 0.47392427
position of ions in cartesian coordinates (Angst):
4.72038240 2.16522280 4.94016560
5.68023400 4.52416550 4.00860610
3.23217350 3.49221590 6.78149980
3.74687890 5.78455580 5.42573020
3.33593660 2.15590890 5.82386000
6.05575680 2.98350060 4.44545240
2.99052960 5.11818960 6.73208210
5.10321590 5.97663470 4.52044650
3.35744800 0.96984150 6.71431130
2.18247830 2.12888820 4.88012530
6.59518440 2.29155060 3.24904880
7.04572160 3.02148730 5.56056550
1.54012490 5.40800850 6.59106640
3.55486720 5.68207150 7.98479920
3.19069060 9.04559680 4.25626830
4.74003290 6.76351440 3.31955320
6.14737480 6.65468780 5.33775370
2.88183060 8.55913880 4.73924270
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. 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 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4061 (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 : 624
total energy-change (2. order) : 0.3740349E+03 (-0.1428068E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.28120640
-Hartree energ DENC = -2858.92734651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04827995
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01920452
eigenvalues EBANDS = -267.11131163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.03485072 eV
energy without entropy = 374.01564620 energy(sigma->0) = 374.02844922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708190E+03 (-0.3580805E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.28120640
-Hartree energ DENC = -2858.92734651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04827995
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146550
eigenvalues EBANDS = -637.91259969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.21582363 eV
energy without entropy = 3.21435814 energy(sigma->0) = 3.21533514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9993738E+02 (-0.9960589E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.28120640
-Hartree energ DENC = -2858.92734651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04827995
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01452176
eigenvalues EBANDS = -737.86303574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.72155615 eV
energy without entropy = -96.73607791 energy(sigma->0) = -96.72639674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4531672E+01 (-0.4521168E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.28120640
-Hartree energ DENC = -2858.92734651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04827995
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01825412
eigenvalues EBANDS = -742.39843966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25322771 eV
energy without entropy = -101.27148183 energy(sigma->0) = -101.25931242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8891474E-01 (-0.8887438E-01)
number of electron 49.9999980 magnetization
augmentation part 2.6995352 magnetization
Broyden mixing:
rms(total) = 0.22681E+01 rms(broyden)= 0.22672E+01
rms(prec ) = 0.27718E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.28120640
-Hartree energ DENC = -2858.92734651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04827995
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01788786
eigenvalues EBANDS = -742.48698814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34214245 eV
energy without entropy = -101.36003031 energy(sigma->0) = -101.34810507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8662781E+01 (-0.3094903E+01)
number of electron 49.9999980 magnetization
augmentation part 2.1303600 magnetization
Broyden mixing:
rms(total) = 0.11905E+01 rms(broyden)= 0.11901E+01
rms(prec ) = 0.13229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
1.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.28120640
-Hartree energ DENC = -2960.86981230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88839688
PAW double counting = 3153.93611730 -3092.32683278
entropy T*S EENTRO = 0.01756898
eigenvalues EBANDS = -637.24115681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67936114 eV
energy without entropy = -92.69693011 energy(sigma->0) = -92.68521746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8697912E+00 (-0.1713958E+00)
number of electron 49.9999980 magnetization
augmentation part 2.0450060 magnetization
Broyden mixing:
rms(total) = 0.47953E+00 rms(broyden)= 0.47946E+00
rms(prec ) = 0.58337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
1.1119 1.4407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.28120640
-Hartree energ DENC = -2987.11787457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06522472
PAW double counting = 4866.12983574 -4804.64384327
entropy T*S EENTRO = 0.01537871
eigenvalues EBANDS = -612.17464882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80956990 eV
energy without entropy = -91.82494860 energy(sigma->0) = -91.81469613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3762853E+00 (-0.5465400E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0637525 magnetization
Broyden mixing:
rms(total) = 0.16258E+00 rms(broyden)= 0.16257E+00
rms(prec ) = 0.22149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
2.1935 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.28120640
-Hartree energ DENC = -3002.78345033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37401972
PAW double counting = 5636.31147505 -5574.83770043
entropy T*S EENTRO = 0.01404765
eigenvalues EBANDS = -597.42803387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43328461 eV
energy without entropy = -91.44733226 energy(sigma->0) = -91.43796716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8136711E-01 (-0.1308566E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0659063 magnetization
Broyden mixing:
rms(total) = 0.42379E-01 rms(broyden)= 0.42358E-01
rms(prec ) = 0.85242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5752
2.4312 1.0958 1.0958 1.6779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.28120640
-Hartree energ DENC = -3018.50859832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37693941
PAW double counting = 5935.82389158 -5874.40325223
entropy T*S EENTRO = 0.01400303
eigenvalues EBANDS = -582.57125856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35191750 eV
energy without entropy = -91.36592053 energy(sigma->0) = -91.35658518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8370870E-02 (-0.4388110E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0554046 magnetization
Broyden mixing:
rms(total) = 0.29862E-01 rms(broyden)= 0.29850E-01
rms(prec ) = 0.52896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6417
2.4753 2.4753 0.9460 1.1560 1.1560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.28120640
-Hartree energ DENC = -3028.29595933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76137742
PAW double counting = 5947.82610027 -5886.42047318
entropy T*S EENTRO = 0.01435172
eigenvalues EBANDS = -573.14530113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34354663 eV
energy without entropy = -91.35789835 energy(sigma->0) = -91.34833054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4359710E-02 (-0.1172301E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0621146 magnetization
Broyden mixing:
rms(total) = 0.13330E-01 rms(broyden)= 0.13323E-01
rms(prec ) = 0.29265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6572
2.7923 1.9399 1.9399 0.9502 1.1603 1.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.28120640
-Hartree energ DENC = -3029.61259723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67607477
PAW double counting = 5869.67927114 -5808.22852139
entropy T*S EENTRO = 0.01430702
eigenvalues EBANDS = -571.79279824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34790634 eV
energy without entropy = -91.36221336 energy(sigma->0) = -91.35267535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3238970E-02 (-0.2890875E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0628346 magnetization
Broyden mixing:
rms(total) = 0.11003E-01 rms(broyden)= 0.11002E-01
rms(prec ) = 0.19207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7530
3.4810 2.5227 2.0092 1.1454 1.1454 0.9837 0.9837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.28120640
-Hartree energ DENC = -3032.57779330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77191631
PAW double counting = 5885.48133531 -5824.02628491
entropy T*S EENTRO = 0.01425937
eigenvalues EBANDS = -568.93093568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35114531 eV
energy without entropy = -91.36540468 energy(sigma->0) = -91.35589844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3473791E-02 (-0.1219863E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0608103 magnetization
Broyden mixing:
rms(total) = 0.43086E-02 rms(broyden)= 0.43063E-02
rms(prec ) = 0.89863E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8238
4.2412 2.5339 2.1578 0.9418 1.2572 1.1155 1.1715 1.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.28120640
-Hartree energ DENC = -3034.11007225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78470016
PAW double counting = 5885.02528265 -5823.57055671
entropy T*S EENTRO = 0.01431107
eigenvalues EBANDS = -567.41464160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35461910 eV
energy without entropy = -91.36893017 energy(sigma->0) = -91.35938946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3143387E-02 (-0.6710506E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0599003 magnetization
Broyden mixing:
rms(total) = 0.37069E-02 rms(broyden)= 0.37042E-02
rms(prec ) = 0.60155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8850
5.3352 2.6601 2.2668 1.4127 0.9247 1.1149 1.1149 1.0680 1.0680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.28120640
-Hartree energ DENC = -3034.78493992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79366237
PAW double counting = 5891.33423548 -5829.88121241
entropy T*S EENTRO = 0.01435718
eigenvalues EBANDS = -566.75022279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35776249 eV
energy without entropy = -91.37211967 energy(sigma->0) = -91.36254821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1506975E-02 (-0.1487037E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0596365 magnetization
Broyden mixing:
rms(total) = 0.32822E-02 rms(broyden)= 0.32818E-02
rms(prec ) = 0.47433E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9935
6.3165 2.8717 2.3553 1.9726 1.1652 1.1652 0.9444 0.9444 1.0996 1.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.28120640
-Hartree energ DENC = -3034.96146236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79639061
PAW double counting = 5892.54864556 -5831.09658893
entropy T*S EENTRO = 0.01433399
eigenvalues EBANDS = -566.57694594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35926946 eV
energy without entropy = -91.37360346 energy(sigma->0) = -91.36404746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1464407E-02 (-0.3157070E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0607887 magnetization
Broyden mixing:
rms(total) = 0.16567E-02 rms(broyden)= 0.16544E-02
rms(prec ) = 0.24177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0378
6.8887 3.2645 2.5810 1.9844 1.3519 1.1563 1.1563 0.9433 0.9433 1.0730
1.0730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.28120640
-Hartree energ DENC = -3034.84179491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78307893
PAW double counting = 5886.76474854 -5825.31024433
entropy T*S EENTRO = 0.01431409
eigenvalues EBANDS = -566.68719379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36073387 eV
energy without entropy = -91.37504796 energy(sigma->0) = -91.36550524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.4461183E-03 (-0.7212572E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0608238 magnetization
Broyden mixing:
rms(total) = 0.12524E-02 rms(broyden)= 0.12518E-02
rms(prec ) = 0.16254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0360
7.0318 3.5715 2.6720 2.2982 1.7209 1.0719 1.0719 1.1033 1.1033 0.9053
0.9407 0.9407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.28120640
-Hartree energ DENC = -3034.85401028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78341525
PAW double counting = 5887.28546212 -5825.83134117
entropy T*S EENTRO = 0.01433302
eigenvalues EBANDS = -566.67539653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36117999 eV
energy without entropy = -91.37551301 energy(sigma->0) = -91.36595766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2236051E-03 (-0.3446077E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0606757 magnetization
Broyden mixing:
rms(total) = 0.91701E-03 rms(broyden)= 0.91678E-03
rms(prec ) = 0.11241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0526
7.2940 4.2275 2.7417 2.4001 1.8186 1.1683 1.1683 1.0880 1.0880 0.9257
0.8785 0.9425 0.9425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.28120640
-Hartree energ DENC = -3034.82544589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78217636
PAW double counting = 5886.92019840 -5825.46621774
entropy T*S EENTRO = 0.01433442
eigenvalues EBANDS = -566.70280674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36140359 eV
energy without entropy = -91.37573801 energy(sigma->0) = -91.36618173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4877326E-04 (-0.8657255E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0604921 magnetization
Broyden mixing:
rms(total) = 0.41724E-03 rms(broyden)= 0.41703E-03
rms(prec ) = 0.55213E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0446
7.5816 4.3622 2.7603 2.3851 1.8793 0.9560 0.9560 1.0253 1.1439 1.1439
1.1923 1.1923 1.0233 1.0233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.28120640
-Hartree energ DENC = -3034.83696515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78311221
PAW double counting = 5887.87763809 -5826.42400721
entropy T*S EENTRO = 0.01433219
eigenvalues EBANDS = -566.69192009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36145237 eV
energy without entropy = -91.37578456 energy(sigma->0) = -91.36622976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.3023106E-04 (-0.7444681E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0605272 magnetization
Broyden mixing:
rms(total) = 0.20424E-03 rms(broyden)= 0.20376E-03
rms(prec ) = 0.28299E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0317
7.8116 4.5914 2.6285 2.6285 1.8893 1.5905 1.0062 1.0062 1.1544 1.1544
1.1288 1.1288 0.9089 0.9238 0.9238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.28120640
-Hartree energ DENC = -3034.82921307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78290231
PAW double counting = 5887.90526056 -5826.45157144
entropy T*S EENTRO = 0.01432681
eigenvalues EBANDS = -566.69954536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36148260 eV
energy without entropy = -91.37580941 energy(sigma->0) = -91.36625820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.1443499E-04 (-0.2199275E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0605134 magnetization
Broyden mixing:
rms(total) = 0.21518E-03 rms(broyden)= 0.21515E-03
rms(prec ) = 0.27629E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0080
7.8939 4.6845 2.6759 2.6759 1.8953 1.8953 1.0790 1.0790 1.0853 1.0853
1.1291 1.1291 0.9327 0.9327 0.9772 0.9772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.28120640
-Hartree energ DENC = -3034.83145507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78302425
PAW double counting = 5888.09563956 -5826.64205084
entropy T*S EENTRO = 0.01432798
eigenvalues EBANDS = -566.69734050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36149703 eV
energy without entropy = -91.37582501 energy(sigma->0) = -91.36627303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.5069095E-05 (-0.8200949E-07)
number of electron 49.9999981 magnetization
augmentation part 2.0605134 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.28120640
-Hartree energ DENC = -3034.83187244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78302979
PAW double counting = 5888.16738442 -5826.71380528
entropy T*S EENTRO = 0.01432945
eigenvalues EBANDS = -566.69692563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36150210 eV
energy without entropy = -91.37583155 energy(sigma->0) = -91.36627858
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.7003 2 -79.6966 3 -79.7427 4 -79.7416 5 -93.1454
6 -93.1371 7 -93.1890 8 -93.1308 9 -39.6820 10 -39.6570
11 -39.6880 12 -39.6387 13 -39.7291 14 -39.7281 15 -40.4120
16 -39.6793 17 -39.6530 18 -40.4171
E-fermi : -5.7215 XC(G=0): -2.6005 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.682 -16.765 -0.039 -0.019 0.002 0.049 0.024 -0.003
-16.765 20.572 0.049 0.024 -0.003 -0.062 -0.030 0.004
-0.039 0.049 -10.248 0.013 -0.037 12.659 -0.017 0.050
-0.019 0.024 0.013 -10.255 0.065 -0.017 12.668 -0.087
0.002 -0.003 -0.037 0.065 -10.348 0.050 -0.087 12.793
0.049 -0.062 12.659 -0.017 0.050 -15.557 0.023 -0.067
0.024 -0.030 -0.017 12.668 -0.087 0.023 -15.568 0.116
-0.003 0.004 0.050 -0.087 12.793 -0.067 0.116 -15.737
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.135 0.065 -0.009 0.055 0.026 -0.003
0.576 0.140 0.126 0.061 -0.008 0.025 0.012 -0.002
0.135 0.126 2.261 -0.030 0.074 0.276 -0.019 0.051
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-0.003 -0.002 0.051 -0.088 0.414 0.015 -0.025 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 109.58285 1219.34062 -261.64436 -41.88757 -45.84051 -737.78980
Hartree 811.13650 1672.37299 551.31857 -35.69113 -28.97611 -476.32175
E(xc) -204.55779 -203.98493 -204.73761 0.03705 -0.11187 -0.67917
Local -1500.14693 -3450.54350 -877.29190 79.22546 70.73428 1188.14367
n-local 15.02504 14.34752 15.05970 -0.41548 0.38600 1.06620
augment 7.62470 6.96635 7.91455 0.01389 0.06194 0.79704
Kinetic 750.74242 731.21308 758.63659 -1.39841 3.90384 24.80805
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0601667 -2.7548157 -3.2114168 -0.1161817 0.1575720 0.0242515
in kB -4.9029298 -4.4137033 -5.1452591 -0.1861436 0.2524582 0.0388553
external PRESSURE = -4.8206307 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
-----------------------------------------------------------------------------------------------
-.350E+02 0.183E+03 0.578E+02 0.360E+02 -.199E+03 -.656E+02 -.954E+00 0.158E+02 0.774E+01 0.443E-04 -.961E-04 0.312E-04
-.125E+03 -.442E+02 0.166E+03 0.129E+03 0.459E+02 -.185E+03 -.382E+01 -.169E+01 0.189E+02 0.841E-04 0.187E-03 -.429E-03
0.800E+02 0.583E+02 -.191E+03 -.772E+02 -.642E+02 0.210E+03 -.280E+01 0.595E+01 -.197E+02 -.243E-04 0.331E-04 0.446E-03
0.892E+02 -.156E+03 0.146E+02 -.102E+03 0.165E+03 -.223E+02 0.121E+02 -.921E+01 0.785E+01 -.757E-04 0.258E-03 0.134E-04
0.113E+03 0.139E+03 -.177E+02 -.116E+03 -.142E+03 0.176E+02 0.255E+01 0.237E+01 0.827E-01 -.201E-03 0.111E-03 0.316E-03
-.166E+03 0.798E+02 0.400E+02 0.170E+03 -.810E+02 -.399E+02 -.335E+01 0.118E+01 -.849E-01 0.106E-03 0.377E-03 -.180E-03
0.107E+03 -.921E+02 -.129E+03 -.108E+03 0.936E+02 0.132E+03 0.190E+01 -.149E+01 -.258E+01 0.165E-03 -.144E-04 -.956E-04
-.761E+02 -.154E+03 0.580E+02 0.778E+02 0.158E+03 -.587E+02 -.160E+01 -.309E+01 0.638E+00 -.160E-03 -.199E-03 0.387E-04
0.887E+01 0.412E+02 -.307E+02 -.883E+01 -.438E+02 0.326E+02 -.518E-01 0.258E+01 -.193E+01 -.364E-04 -.545E-04 0.445E-04
0.454E+02 0.154E+02 0.267E+02 -.478E+02 -.155E+02 -.287E+02 0.244E+01 0.672E-01 0.200E+01 -.429E-04 -.499E-05 0.160E-04
-.293E+02 0.261E+02 0.394E+02 0.305E+02 -.276E+02 -.420E+02 -.117E+01 0.150E+01 0.260E+01 0.345E-04 -.871E-05 -.693E-04
-.454E+02 0.826E+01 -.283E+02 0.475E+02 -.819E+01 0.306E+02 -.209E+01 -.737E-01 -.234E+01 0.422E-04 0.312E-04 0.345E-04
0.508E+02 -.164E+02 -.859E+01 -.539E+02 0.170E+02 0.828E+01 0.312E+01 -.625E+00 0.306E+00 -.970E-05 0.328E-05 0.403E-04
-.597E+01 -.240E+02 -.486E+02 0.720E+01 0.253E+02 0.513E+02 -.122E+01 -.121E+01 -.271E+01 0.117E-04 0.311E-04 0.328E-04
0.113E+01 -.131E+02 0.225E+02 0.922E+00 0.163E+02 -.258E+02 -.207E+01 -.324E+01 0.325E+01 0.379E-04 -.192E-04 0.292E-04
0.287E+01 -.325E+02 0.424E+02 -.368E+01 0.342E+02 -.451E+02 0.802E+00 -.172E+01 0.263E+01 0.112E-04 0.267E-04 -.246E-04
-.392E+02 -.327E+02 -.185E+02 0.415E+02 0.342E+02 0.203E+02 -.221E+01 -.144E+01 -.172E+01 -.317E-04 0.529E-05 0.715E-05
0.206E+02 0.480E+01 -.683E+01 -.226E+02 -.805E+01 0.100E+02 0.208E+01 0.328E+01 -.323E+01 0.548E-04 0.526E-06 0.277E-04
-----------------------------------------------------------------------------------------------
-.370E+01 -.898E+01 -.117E+02 0.284E-13 -.373E-13 -.195E-13 0.369E+01 0.897E+01 0.117E+02 0.102E-04 0.667E-03 0.279E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72038 2.16522 4.94017 0.001029 0.010428 0.003818
5.68023 4.52417 4.00861 -0.009634 -0.028586 0.021035
3.23217 3.49222 6.78150 0.007553 0.008548 -0.025244
3.74688 5.78456 5.42573 -0.140585 -0.076471 0.177766
3.33594 2.15591 5.82386 0.001924 -0.032177 -0.016607
6.05576 2.98350 4.44545 -0.002317 0.000420 -0.009712
2.99053 5.11819 6.73208 0.098951 0.086821 -0.157081
5.10322 5.97663 4.52045 0.053499 -0.023642 -0.005411
3.35745 0.96984 6.71431 -0.004863 -0.003291 0.018339
2.18248 2.12889 4.88013 0.010474 -0.006676 0.011227
6.59518 2.29155 3.24905 -0.004465 -0.000321 -0.005215
7.04572 3.02149 5.56057 -0.008607 -0.002558 -0.004705
1.54012 5.40801 6.59107 -0.017994 0.004248 -0.006194
3.55487 5.68207 7.98480 0.012920 0.019315 0.021577
3.19069 9.04560 4.25627 -0.015080 0.001378 0.007571
4.74003 6.76351 3.31955 -0.001981 0.008574 -0.036758
6.14737 6.65469 5.33775 0.015447 0.007944 0.022415
2.88183 8.55914 4.73924 0.003728 0.026045 -0.016822
-----------------------------------------------------------------------------------
total drift: -0.017089 -0.008844 0.011989
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3615021020 eV
energy without entropy= -91.3758315505 energy(sigma->0) = -91.36627858
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.216
2 1.236 2.972 0.005 4.214
3 1.238 2.970 0.005 4.212
4 1.235 2.974 0.005 4.214
5 0.673 0.955 0.305 1.933
6 0.671 0.956 0.306 1.933
7 0.673 0.954 0.303 1.930
8 0.673 0.957 0.307 1.937
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.833
User time (sec): 158.029
System time (sec): 0.804
Elapsed time (sec): 158.987
Maximum memory used (kb): 893176.
Average memory used (kb): N/A
Minor page faults: 165578
Major page faults: 0
Voluntary context switches: 2456