iterations/neb0_image08_iter277_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 09:25:58
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 0.474 0.214 0.493- 6 1.64 5 1.65
2 0.586 0.454 0.429- 6 1.64 8 1.64
3 0.316 0.353 0.667- 7 1.64 5 1.65
4 0.363 0.577 0.521- 8 1.64 7 1.65
5 0.334 0.215 0.579- 9 1.49 10 1.49 1 1.65 3 1.65
6 0.612 0.294 0.453- 11 1.48 12 1.48 2 1.64 1 1.64
7 0.297 0.516 0.660- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.506 0.596 0.444- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.335 0.102 0.675- 5 1.49
10 0.222 0.205 0.481- 5 1.49
11 0.663 0.237 0.327- 6 1.48
12 0.710 0.278 0.564- 6 1.48
13 0.153 0.550 0.659- 7 1.48
14 0.368 0.574 0.777- 7 1.49
15 0.317 0.916 0.473- 18 0.76
16 0.476 0.651 0.310- 8 1.48
17 0.594 0.689 0.522- 8 1.49
18 0.285 0.852 0.497- 15 0.76
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)
0.474358900 0.213987900 0.493427380
0.585607320 0.453610200 0.428855580
0.316177670 0.353256110 0.667489940
0.362811690 0.576548180 0.521053740
0.333672870 0.215261540 0.578867730
0.612353590 0.293758320 0.453416520
0.297257700 0.515978970 0.659792590
0.506404530 0.596394590 0.444054040
0.335171310 0.102041280 0.675133990
0.222062550 0.204720020 0.480535340
0.663303350 0.236866340 0.327118480
0.709824450 0.277942790 0.563922320
0.152633830 0.549623550 0.659072790
0.368028780 0.574461450 0.776614160
0.316532480 0.916438250 0.472663100
0.475524470 0.650711420 0.309964780
0.593511050 0.688772010 0.521772700
0.284849600 0.852144910 0.497302600
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)
0.47435890 0.21398790 0.49342738
0.58560732 0.45361020 0.42885558
0.31617767 0.35325611 0.66748994
0.36281169 0.57654818 0.52105374
0.33367287 0.21526154 0.57886773
0.61235359 0.29375832 0.45341652
0.29725770 0.51597897 0.65979259
0.50640453 0.59639459 0.44405404
0.33517131 0.10204128 0.67513399
0.22206255 0.20472002 0.48053534
0.66330335 0.23686634 0.32711848
0.70982445 0.27794279 0.56392232
0.15263383 0.54962355 0.65907279
0.36802878 0.57446145 0.77661416
0.31653248 0.91643825 0.47266310
0.47552447 0.65071142 0.30996478
0.59351105 0.68877201 0.52177270
0.28484960 0.85214491 0.49730260
position of ions in cartesian coordinates (Angst):
4.74358900 2.13987900 4.93427380
5.85607320 4.53610200 4.28855580
3.16177670 3.53256110 6.67489940
3.62811690 5.76548180 5.21053740
3.33672870 2.15261540 5.78867730
6.12353590 2.93758320 4.53416520
2.97257700 5.15978970 6.59792590
5.06404530 5.96394590 4.44054040
3.35171310 1.02041280 6.75133990
2.22062550 2.04720020 4.80535340
6.63303350 2.36866340 3.27118480
7.09824450 2.77942790 5.63922320
1.52633830 5.49623550 6.59072790
3.68028780 5.74461450 7.76614160
3.16532480 9.16438250 4.72663100
4.75524470 6.50711420 3.09964780
5.93511050 6.88772010 5.21772700
2.84849600 8.52144910 4.97302600
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1340
Maximum index for augmentation-charges 4065 (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) : 0.3744807E+03 (-0.1428483E+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 = 1078.71271625
-Hartree energ DENC = -2869.77658086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09874875
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00283150
eigenvalues EBANDS = -267.28181397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.48071966 eV
energy without entropy = 374.47788816 energy(sigma->0) = 374.47977583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3710742E+03 (-0.3597064E+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 = 1078.71271625
-Hartree energ DENC = -2869.77658086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09874875
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00790948
eigenvalues EBANDS = -638.36110845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.40650316 eV
energy without entropy = 3.39859367 energy(sigma->0) = 3.40386666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9984811E+02 (-0.9951622E+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 = 1078.71271625
-Hartree energ DENC = -2869.77658086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09874875
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01408759
eigenvalues EBANDS = -738.21539791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.44160819 eV
energy without entropy = -96.45569578 energy(sigma->0) = -96.44630405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4780540E+01 (-0.4769431E+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 = 1078.71271625
-Hartree energ DENC = -2869.77658086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09874875
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01736660
eigenvalues EBANDS = -742.99921645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22214773 eV
energy without entropy = -101.23951433 energy(sigma->0) = -101.22793660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9470683E-01 (-0.9466717E-01)
number of electron 49.9999854 magnetization
augmentation part 2.7000655 magnetization
Broyden mixing:
rms(total) = 0.22713E+01 rms(broyden)= 0.22704E+01
rms(prec ) = 0.27737E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71271625
-Hartree energ DENC = -2869.77658086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09874875
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01709510
eigenvalues EBANDS = -743.09365179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31685456 eV
energy without entropy = -101.33394966 energy(sigma->0) = -101.32255293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8661470E+01 (-0.3078709E+01)
number of electron 49.9999875 magnetization
augmentation part 2.1321267 magnetization
Broyden mixing:
rms(total) = 0.11896E+01 rms(broyden)= 0.11893E+01
rms(prec ) = 0.13218E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1920
1.1920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71271625
-Hartree energ DENC = -2971.52931400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93650247
PAW double counting = 3160.40999407 -3098.80441695
entropy T*S EENTRO = 0.01817323
eigenvalues EBANDS = -638.03419084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65538457 eV
energy without entropy = -92.67355780 energy(sigma->0) = -92.66144231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8694157E+00 (-0.1695778E+00)
number of electron 49.9999877 magnetization
augmentation part 2.0467378 magnetization
Broyden mixing:
rms(total) = 0.48003E+00 rms(broyden)= 0.47997E+00
rms(prec ) = 0.58331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2817
1.1130 1.4504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71271625
-Hartree energ DENC = -2997.86595957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.12268127
PAW double counting = 4882.07397195 -4820.59736204
entropy T*S EENTRO = 0.01550145
eigenvalues EBANDS = -612.88266936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78596886 eV
energy without entropy = -91.80147031 energy(sigma->0) = -91.79113601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3748649E+00 (-0.5532322E-01)
number of electron 49.9999877 magnetization
augmentation part 2.0654269 magnetization
Broyden mixing:
rms(total) = 0.16035E+00 rms(broyden)= 0.16034E+00
rms(prec ) = 0.21869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4717
2.1879 1.1137 1.1137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71271625
-Hartree energ DENC = -3013.50717052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43690541
PAW double counting = 5665.84926573 -5604.38620642
entropy T*S EENTRO = 0.01380400
eigenvalues EBANDS = -598.16556960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41110396 eV
energy without entropy = -91.42490796 energy(sigma->0) = -91.41570529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7913109E-01 (-0.1276399E-01)
number of electron 49.9999877 magnetization
augmentation part 2.0677658 magnetization
Broyden mixing:
rms(total) = 0.42006E-01 rms(broyden)= 0.41985E-01
rms(prec ) = 0.84564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5783
2.4467 1.0993 1.0993 1.6678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71271625
-Hartree energ DENC = -3029.02196093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42598343
PAW double counting = 5959.01198002 -5897.60273452
entropy T*S EENTRO = 0.01365717
eigenvalues EBANDS = -583.50676548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33197287 eV
energy without entropy = -91.34563004 energy(sigma->0) = -91.33652526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8434871E-02 (-0.4437303E-02)
number of electron 49.9999877 magnetization
augmentation part 2.0570303 magnetization
Broyden mixing:
rms(total) = 0.30292E-01 rms(broyden)= 0.30280E-01
rms(prec ) = 0.52942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6555
2.5030 2.5030 0.9486 1.1615 1.1615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71271625
-Hartree energ DENC = -3038.92251165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82076825
PAW double counting = 5976.57531752 -5915.18177861
entropy T*S EENTRO = 0.01398194
eigenvalues EBANDS = -573.97718289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32353800 eV
energy without entropy = -91.33751994 energy(sigma->0) = -91.32819865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4787507E-02 (-0.1347378E-02)
number of electron 49.9999877 magnetization
augmentation part 2.0646592 magnetization
Broyden mixing:
rms(total) = 0.15000E-01 rms(broyden)= 0.14991E-01
rms(prec ) = 0.29806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6949
2.8696 2.0367 2.0367 0.9353 1.1457 1.1457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71271625
-Hartree energ DENC = -3040.12432458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71972782
PAW double counting = 5890.03934323 -5828.59767491
entropy T*S EENTRO = 0.01398128
eigenvalues EBANDS = -572.72724578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32832551 eV
energy without entropy = -91.34230678 energy(sigma->0) = -91.33298593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3138256E-02 (-0.2949619E-03)
number of electron 49.9999877 magnetization
augmentation part 2.0649630 magnetization
Broyden mixing:
rms(total) = 0.11335E-01 rms(broyden)= 0.11334E-01
rms(prec ) = 0.18997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8313
3.8046 2.5305 2.1634 1.1680 1.1680 0.9302 1.0547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71271625
-Hartree energ DENC = -3043.20427587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82561025
PAW double counting = 5913.42444289 -5851.98021189
entropy T*S EENTRO = 0.01394580
eigenvalues EBANDS = -569.75884237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33146376 eV
energy without entropy = -91.34540957 energy(sigma->0) = -91.33611236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3790681E-02 (-0.2556243E-03)
number of electron 49.9999877 magnetization
augmentation part 2.0610769 magnetization
Broyden mixing:
rms(total) = 0.55819E-02 rms(broyden)= 0.55761E-02
rms(prec ) = 0.92984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8598
4.3760 2.5201 2.1839 1.5141 0.9529 1.0265 1.1525 1.1525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71271625
-Hartree energ DENC = -3045.05561146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85483804
PAW double counting = 5918.35522141 -5856.91575466
entropy T*S EENTRO = 0.01402528
eigenvalues EBANDS = -567.93584050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33525444 eV
energy without entropy = -91.34927972 energy(sigma->0) = -91.33992954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3117382E-02 (-0.7820085E-04)
number of electron 49.9999877 magnetization
augmentation part 2.0626573 magnetization
Broyden mixing:
rms(total) = 0.24582E-02 rms(broyden)= 0.24559E-02
rms(prec ) = 0.46287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9813
5.7810 2.7114 2.3749 1.7803 1.1171 1.1171 0.9187 1.0154 1.0154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71271625
-Hartree energ DENC = -3045.20870764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83813431
PAW double counting = 5915.90871388 -5854.46602630
entropy T*S EENTRO = 0.01407872
eigenvalues EBANDS = -567.77243224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33837183 eV
energy without entropy = -91.35245055 energy(sigma->0) = -91.34306473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1397865E-02 (-0.1458703E-04)
number of electron 49.9999877 magnetization
augmentation part 2.0623243 magnetization
Broyden mixing:
rms(total) = 0.19062E-02 rms(broyden)= 0.19058E-02
rms(prec ) = 0.31967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9550
6.0811 2.7464 2.0746 2.0746 0.9394 0.9394 1.1560 1.1560 1.1913 1.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71271625
-Hartree energ DENC = -3045.44164012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84432066
PAW double counting = 5918.82141287 -5857.38100235
entropy T*S EENTRO = 0.01407283
eigenvalues EBANDS = -567.54480103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33976969 eV
energy without entropy = -91.35384252 energy(sigma->0) = -91.34446064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1086860E-02 (-0.1758841E-04)
number of electron 49.9999877 magnetization
augmentation part 2.0625888 magnetization
Broyden mixing:
rms(total) = 0.13121E-02 rms(broyden)= 0.13108E-02
rms(prec ) = 0.20370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0199
6.8870 3.2014 2.5275 2.0546 1.2372 1.1596 1.1596 0.9374 0.9374 1.0586
1.0586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71271625
-Hartree energ DENC = -3045.33112724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83542625
PAW double counting = 5914.42134799 -5852.97920379
entropy T*S EENTRO = 0.01403070
eigenvalues EBANDS = -567.64919790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34085655 eV
energy without entropy = -91.35488725 energy(sigma->0) = -91.34553345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3545326E-03 (-0.3194706E-05)
number of electron 49.9999877 magnetization
augmentation part 2.0625369 magnetization
Broyden mixing:
rms(total) = 0.11708E-02 rms(broyden)= 0.11707E-02
rms(prec ) = 0.15783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9906
7.1074 3.3969 2.5635 2.0284 1.6575 1.0463 1.0463 1.1487 1.1487 0.9372
0.9372 0.8692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71271625
-Hartree energ DENC = -3045.36864329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83712775
PAW double counting = 5915.91121093 -5854.46961882
entropy T*S EENTRO = 0.01404512
eigenvalues EBANDS = -567.61320023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34121108 eV
energy without entropy = -91.35525621 energy(sigma->0) = -91.34589279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1389374E-03 (-0.2612501E-05)
number of electron 49.9999877 magnetization
augmentation part 2.0625427 magnetization
Broyden mixing:
rms(total) = 0.63904E-03 rms(broyden)= 0.63851E-03
rms(prec ) = 0.86514E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0656
7.4258 4.1483 2.5167 2.5167 1.7960 1.1532 1.1532 1.0612 1.0612 0.9462
0.9462 1.0640 1.0640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71271625
-Hartree energ DENC = -3045.35071056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83642960
PAW double counting = 5915.36934789 -5853.92762510
entropy T*S EENTRO = 0.01406101
eigenvalues EBANDS = -567.63072031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34135002 eV
energy without entropy = -91.35541103 energy(sigma->0) = -91.34603702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.1305866E-03 (-0.1253397E-05)
number of electron 49.9999877 magnetization
augmentation part 2.0624558 magnetization
Broyden mixing:
rms(total) = 0.22744E-03 rms(broyden)= 0.22729E-03
rms(prec ) = 0.33351E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0445
7.6384 4.4402 2.6733 2.4758 1.9060 1.0468 1.0468 1.1616 1.1616 1.1967
1.0465 0.9453 0.9421 0.9421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71271625
-Hartree energ DENC = -3045.33518702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83587818
PAW double counting = 5915.26690638 -5853.82523386
entropy T*S EENTRO = 0.01405635
eigenvalues EBANDS = -567.64576809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34148061 eV
energy without entropy = -91.35553696 energy(sigma->0) = -91.34616606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2892973E-04 (-0.4121644E-06)
number of electron 49.9999877 magnetization
augmentation part 2.0623798 magnetization
Broyden mixing:
rms(total) = 0.14420E-03 rms(broyden)= 0.14408E-03
rms(prec ) = 0.21666E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0814
7.8205 4.7522 2.6655 2.6655 1.7509 1.7509 1.0354 1.0354 1.1693 1.1693
1.3584 1.2561 0.9214 0.9353 0.9353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71271625
-Hartree energ DENC = -3045.34449547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83655940
PAW double counting = 5915.64219579 -5854.20067899
entropy T*S EENTRO = 0.01405757
eigenvalues EBANDS = -567.63701528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34150954 eV
energy without entropy = -91.35556711 energy(sigma->0) = -91.34619539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.1967950E-04 (-0.2762958E-06)
number of electron 49.9999877 magnetization
augmentation part 2.0623716 magnetization
Broyden mixing:
rms(total) = 0.11979E-03 rms(broyden)= 0.11975E-03
rms(prec ) = 0.15621E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0757
7.9591 5.0267 3.0565 2.6439 2.1542 1.9246 1.0433 1.0433 1.2001 1.2001
1.1227 1.1227 0.9367 0.9367 0.9201 0.9201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71271625
-Hartree energ DENC = -3045.34181539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83646859
PAW double counting = 5915.43797369 -5853.99649204
entropy T*S EENTRO = 0.01405722
eigenvalues EBANDS = -567.63958873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34152922 eV
energy without entropy = -91.35558644 energy(sigma->0) = -91.34621496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1859258E-05 (-0.5965053E-07)
number of electron 49.9999877 magnetization
augmentation part 2.0623716 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.71271625
-Hartree energ DENC = -3045.34237434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83646496
PAW double counting = 5915.45787827 -5854.01637441
entropy T*S EENTRO = 0.01405659
eigenvalues EBANDS = -567.63904959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34153108 eV
energy without entropy = -91.35558766 energy(sigma->0) = -91.34621661
--------------------------------------------------------------------------------------------------------
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 -79.7235 2 -79.7390 3 -79.7618 4 -79.7517 5 -93.1774
6 -93.1358 7 -93.1742 8 -93.1328 9 -39.6810 10 -39.6594
11 -39.6971 12 -39.6595 13 -39.7529 14 -39.7065 15 -40.3955
16 -39.6885 17 -39.6319 18 -40.3984
E-fermi : -5.6972 XC(G=0): -2.5929 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
13.686 -16.769 -0.039 -0.022 0.001 0.049 0.027 -0.001
-16.769 20.578 0.049 0.028 -0.001 -0.062 -0.035 0.001
-0.039 0.049 -10.253 0.009 -0.036 12.667 -0.012 0.049
-0.022 0.028 0.009 -10.255 0.061 -0.012 12.669 -0.081
0.001 -0.001 -0.036 0.061 -10.358 0.049 -0.081 12.807
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0.027 -0.035 -0.012 12.669 -0.081 0.016 -15.571 0.109
-0.001 0.001 0.049 -0.081 12.807 -0.065 0.109 -15.756
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.135 0.074 -0.003 0.055 0.030 -0.001
0.573 0.139 0.126 0.071 -0.004 0.025 0.014 -0.001
0.135 0.126 2.254 -0.024 0.073 0.275 -0.014 0.050
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-0.001 -0.001 0.050 -0.082 0.421 0.014 -0.023 0.080
------------------------ 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 253.54183 1258.49205 -433.32325 -69.24194 -77.00896 -690.35058
Hartree 923.18136 1698.44195 423.71745 -51.29523 -49.19546 -448.45780
E(xc) -204.55636 -203.92992 -204.98215 0.02322 -0.09956 -0.60012
Local -1753.53108 -3512.42641 -584.08188 121.33607 122.20286 1115.60893
n-local 15.08231 13.71328 15.77630 -0.37941 0.07294 0.82679
augment 7.53017 6.96240 8.04204 0.04821 0.10135 0.74056
Kinetic 748.38988 728.43548 764.61352 -0.50968 4.10610 22.18861
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8288340 -2.7781155 -2.7049143 -0.0187627 0.1792681 -0.0436114
in kB -4.5322937 -4.4510337 -4.3337524 -0.0300612 0.2872193 -0.0698732
external PRESSURE = -4.4390266 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
-----------------------------------------------------------------------------------------------
-.331E+02 0.182E+03 0.633E+02 0.335E+02 -.198E+03 -.722E+02 -.462E+00 0.159E+02 0.900E+01 0.692E-04 -.222E-03 -.196E-04
-.163E+03 -.516E+02 0.108E+03 0.174E+03 0.550E+02 -.116E+03 -.105E+02 -.339E+01 0.803E+01 0.928E-04 0.638E-04 -.128E-03
0.929E+02 0.543E+02 -.185E+03 -.925E+02 -.599E+02 0.204E+03 -.330E+00 0.544E+01 -.189E+02 -.146E-03 -.115E-03 0.530E-03
0.111E+03 -.146E+03 0.508E+02 -.127E+03 0.154E+03 -.626E+02 0.154E+02 -.791E+01 0.119E+02 0.403E-04 0.234E-03 0.514E-04
0.110E+03 0.138E+03 -.197E+02 -.113E+03 -.141E+03 0.196E+02 0.258E+01 0.267E+01 0.850E-01 -.231E-03 0.382E-03 0.495E-03
-.163E+03 0.838E+02 0.400E+02 0.167E+03 -.855E+02 -.402E+02 -.351E+01 0.178E+01 0.251E+00 0.156E-03 0.556E-04 -.585E-04
0.102E+03 -.959E+02 -.131E+03 -.103E+03 0.978E+02 0.133E+03 0.118E+01 -.177E+01 -.245E+01 0.314E-04 -.570E-03 0.296E-03
-.687E+02 -.152E+03 0.757E+02 0.697E+02 0.156E+03 -.766E+02 -.805E+00 -.332E+01 0.892E+00 0.993E-04 0.118E-03 -.108E-03
0.876E+01 0.396E+02 -.332E+02 -.872E+01 -.420E+02 0.352E+02 -.322E-01 0.244E+01 -.208E+01 -.202E-04 -.123E-04 0.353E-04
0.439E+02 0.170E+02 0.280E+02 -.462E+02 -.172E+02 -.300E+02 0.235E+01 0.228E+00 0.209E+01 -.132E-04 0.233E-05 0.249E-04
-.286E+02 0.236E+02 0.419E+02 0.298E+02 -.249E+02 -.448E+02 -.113E+01 0.125E+01 0.280E+01 0.888E-05 -.184E-04 -.325E-04
-.439E+02 0.132E+02 -.288E+02 0.461E+02 -.135E+02 0.313E+02 -.211E+01 0.350E+00 -.239E+01 0.172E-04 0.325E-05 0.169E-04
0.497E+02 -.176E+02 -.122E+02 -.529E+02 0.183E+02 0.121E+02 0.312E+01 -.726E+00 0.134E-01 0.945E-05 -.234E-04 0.504E-04
-.100E+02 -.251E+02 -.483E+02 0.115E+02 0.264E+02 0.509E+02 -.152E+01 -.125E+01 -.251E+01 -.200E-06 -.486E-05 0.492E-04
0.105E+01 -.141E+02 0.131E+02 0.926E+00 0.181E+02 -.146E+02 -.207E+01 -.418E+01 0.162E+01 0.246E-04 -.343E-04 0.252E-04
0.231E+01 -.271E+02 0.477E+02 -.299E+01 0.283E+02 -.508E+02 0.689E+00 -.120E+01 0.293E+01 0.129E-04 0.331E-04 -.315E-04
-.341E+02 -.378E+02 -.159E+02 0.359E+02 0.397E+02 0.176E+02 -.186E+01 -.197E+01 -.164E+01 -.329E-04 0.256E-04 -.140E-04
0.206E+02 0.726E+01 -.254E+01 -.226E+02 -.113E+02 0.405E+01 0.208E+01 0.421E+01 -.160E+01 0.612E-04 0.397E-04 0.730E-05
-----------------------------------------------------------------------------------------------
-.310E+01 -.858E+01 -.804E+01 0.249E-13 0.409E-13 0.533E-14 0.307E+01 0.856E+01 0.805E+01 0.180E-03 -.432E-04 0.119E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74359 2.13988 4.93427 -0.094905 0.084866 0.066410
5.85607 4.53610 4.28856 -0.048040 0.010639 -0.005430
3.16178 3.53256 6.67490 0.072843 -0.177949 -0.100381
3.62812 5.76548 5.21054 -0.166511 -0.095400 0.157573
3.33673 2.15262 5.78868 -0.020673 0.004260 0.013612
6.12354 2.93758 4.53417 -0.083719 0.050213 0.020095
2.97258 5.15979 6.59793 0.036475 0.147995 -0.042277
5.06405 5.96395 4.44054 0.167721 0.024417 -0.007547
3.35171 1.02041 6.75134 0.007038 0.031470 -0.026532
2.22063 2.04720 4.80535 0.013322 -0.012382 0.040877
6.63303 2.36866 3.27118 0.036337 -0.096471 -0.136781
7.09824 2.77943 5.63922 0.094068 0.017366 0.096781
1.52634 5.49624 6.59073 -0.017871 0.004819 -0.018355
3.68029 5.74461 7.76614 -0.003279 0.011816 0.059964
3.16532 9.16438 4.72663 -0.093335 -0.197386 0.055453
4.75524 6.50711 3.09965 0.010843 -0.004122 -0.113606
5.93511 6.88772 5.21773 -0.004304 0.005244 0.029812
2.84850 8.52145 4.97303 0.093991 0.190605 -0.089669
-----------------------------------------------------------------------------------
total drift: -0.025398 -0.018499 0.004264
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3415310760 eV
energy without entropy= -91.3555876640 energy(sigma->0) = -91.34621661
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.005 4.214
2 1.232 2.983 0.004 4.220
3 1.237 2.972 0.005 4.214
4 1.238 2.970 0.005 4.213
5 0.672 0.951 0.302 1.926
6 0.672 0.959 0.310 1.941
7 0.674 0.959 0.305 1.938
8 0.673 0.959 0.310 1.942
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.154 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.17 15.73 1.25 26.15
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 158.090
User time (sec): 157.298
System time (sec): 0.792
Elapsed time (sec): 158.247
Maximum memory used (kb): 891536.
Average memory used (kb): N/A
Minor page faults: 168061
Major page faults: 0
Voluntary context switches: 2174