./iterations/neb0_image04_iter123_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 02:13:00
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 0.466 0.237 0.490- 5 1.64 6 1.65
2 0.523 0.488 0.405- 6 1.64 8 1.65
3 0.318 0.355 0.680- 7 1.64 5 1.64
4 0.339 0.603 0.577- 18 0.97 7 1.66
5 0.328 0.228 0.576- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.585 0.341 0.441- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.278 0.512 0.701- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.531 0.653 0.402- 15 1.49 16 1.50 17 1.50 2 1.65
9 0.331 0.103 0.656- 5 1.48
10 0.210 0.231 0.485- 5 1.49
11 0.645 0.281 0.318- 6 1.49
12 0.685 0.353 0.551- 6 1.50
13 0.130 0.529 0.698- 7 1.49
14 0.341 0.559 0.827- 7 1.48
15 0.406 0.735 0.396- 8 1.49
16 0.594 0.684 0.270- 8 1.50
17 0.612 0.702 0.517- 8 1.50
18 0.288 0.677 0.542- 4 0.97
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)
0.466464910 0.236945720 0.489522990
0.522665650 0.487522520 0.405399390
0.318322400 0.355357800 0.680376790
0.339213780 0.602943610 0.576558060
0.327888390 0.228451280 0.576237740
0.585029550 0.340601090 0.440896780
0.277576090 0.512402950 0.701135170
0.530612300 0.652701950 0.401643740
0.330712610 0.103185110 0.655791900
0.210478260 0.231206520 0.484735120
0.645008650 0.280683320 0.318446670
0.685162460 0.353351190 0.551309510
0.130071770 0.529276980 0.697671820
0.340755350 0.558630950 0.826692500
0.406328110 0.735357920 0.395782970
0.593992550 0.684259620 0.269804170
0.612210070 0.702205440 0.517287450
0.287593180 0.677433950 0.541765240
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)
0.46646491 0.23694572 0.48952299
0.52266565 0.48752252 0.40539939
0.31832240 0.35535780 0.68037679
0.33921378 0.60294361 0.57655806
0.32788839 0.22845128 0.57623774
0.58502955 0.34060109 0.44089678
0.27757609 0.51240295 0.70113517
0.53061230 0.65270195 0.40164374
0.33071261 0.10318511 0.65579190
0.21047826 0.23120652 0.48473512
0.64500865 0.28068332 0.31844667
0.68516246 0.35335119 0.55130951
0.13007177 0.52927698 0.69767182
0.34075535 0.55863095 0.82669250
0.40632811 0.73535792 0.39578297
0.59399255 0.68425962 0.26980417
0.61221007 0.70220544 0.51728745
0.28759318 0.67743395 0.54176524
position of ions in cartesian coordinates (Angst):
4.66464910 2.36945720 4.89522990
5.22665650 4.87522520 4.05399390
3.18322400 3.55357800 6.80376790
3.39213780 6.02943610 5.76558060
3.27888390 2.28451280 5.76237740
5.85029550 3.40601090 4.40896780
2.77576090 5.12402950 7.01135170
5.30612300 6.52701950 4.01643740
3.30712610 1.03185110 6.55791900
2.10478260 2.31206520 4.84735120
6.45008650 2.80683320 3.18446670
6.85162460 3.53351190 5.51309510
1.30071770 5.29276980 6.97671820
3.40755350 5.58630950 8.26692500
4.06328110 7.35357920 3.95782970
5.93992550 6.84259620 2.69804170
6.12210070 7.02205440 5.17287450
2.87593180 6.77433950 5.41765240
--------------------------------------------------------------------------------------------------------
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 218260. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1510. 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 1333
Maximum index for augmentation-charges 4066 (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 : 632
total energy-change (2. order) : 0.3700247E+03 (-0.1431369E+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 = 1037.86846983
-Hartree energ DENC = -2830.88829979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18257866
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00126819
eigenvalues EBANDS = -269.86416029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.02467460 eV
energy without entropy = 370.02340640 energy(sigma->0) = 370.02425187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3662091E+03 (-0.3543219E+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 = 1037.86846983
-Hartree energ DENC = -2830.88829979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18257866
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00259978
eigenvalues EBANDS = -636.07455286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.81561362 eV
energy without entropy = 3.81301383 energy(sigma->0) = 3.81474702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9934514E+02 (-0.9903178E+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 = 1037.86846983
-Hartree energ DENC = -2830.88829979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18257866
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02518447
eigenvalues EBANDS = -735.44227541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.52952425 eV
energy without entropy = -95.55470872 energy(sigma->0) = -95.53791907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4355727E+01 (-0.4344604E+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 = 1037.86846983
-Hartree energ DENC = -2830.88829979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18257866
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03622278
eigenvalues EBANDS = -739.80904079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.88525132 eV
energy without entropy = -99.92147410 energy(sigma->0) = -99.89732558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8428646E-01 (-0.8424755E-01)
number of electron 49.9999968 magnetization
augmentation part 2.6711572 magnetization
Broyden mixing:
rms(total) = 0.22198E+01 rms(broyden)= 0.22188E+01
rms(prec ) = 0.27280E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.86846983
-Hartree energ DENC = -2830.88829979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18257866
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03550575
eigenvalues EBANDS = -739.89261021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.96953777 eV
energy without entropy = -100.00504352 energy(sigma->0) = -99.98137302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8522809E+01 (-0.3007816E+01)
number of electron 49.9999975 magnetization
augmentation part 2.1164641 magnetization
Broyden mixing:
rms(total) = 0.11591E+01 rms(broyden)= 0.11587E+01
rms(prec ) = 0.12956E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1803
1.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.86846983
-Hartree energ DENC = -2933.35002797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.83158560
PAW double counting = 3102.98455195 -3041.38889947
entropy T*S EENTRO = 0.02493838
eigenvalues EBANDS = -634.05249863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.44672912 eV
energy without entropy = -91.47166749 energy(sigma->0) = -91.45504191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8548262E+00 (-0.1745089E+00)
number of electron 49.9999975 magnetization
augmentation part 2.0298037 magnetization
Broyden mixing:
rms(total) = 0.47892E+00 rms(broyden)= 0.47885E+00
rms(prec ) = 0.58786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2731
1.1289 1.4174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.86846983
-Hartree energ DENC = -2960.40454859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.94414568
PAW double counting = 4724.73110177 -4663.25816315
entropy T*S EENTRO = 0.02274667
eigenvalues EBANDS = -608.13080627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59190288 eV
energy without entropy = -90.61464954 energy(sigma->0) = -90.59948510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3986369E+00 (-0.5557373E-01)
number of electron 49.9999975 magnetization
augmentation part 2.0507580 magnetization
Broyden mixing:
rms(total) = 0.16344E+00 rms(broyden)= 0.16342E+00
rms(prec ) = 0.22872E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
2.1887 1.1073 1.1073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.86846983
-Hartree energ DENC = -2976.19769136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.20213208
PAW double counting = 5445.13203348 -5383.66760947
entropy T*S EENTRO = 0.02009366
eigenvalues EBANDS = -593.18584536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19326595 eV
energy without entropy = -90.21335960 energy(sigma->0) = -90.19996383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9436679E-01 (-0.1322926E-01)
number of electron 49.9999974 magnetization
augmentation part 2.0545017 magnetization
Broyden mixing:
rms(total) = 0.44046E-01 rms(broyden)= 0.44023E-01
rms(prec ) = 0.92132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5391
2.4064 1.1091 1.1091 1.5318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.86846983
-Hartree energ DENC = -2992.35996158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20237940
PAW double counting = 5731.36945848 -5669.95618202
entropy T*S EENTRO = 0.01582214
eigenvalues EBANDS = -577.87403659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09889916 eV
energy without entropy = -90.11472130 energy(sigma->0) = -90.10417321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9527155E-02 (-0.6101883E-02)
number of electron 49.9999975 magnetization
augmentation part 2.0425545 magnetization
Broyden mixing:
rms(total) = 0.35903E-01 rms(broyden)= 0.35887E-01
rms(prec ) = 0.60708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5617
2.2837 2.2837 0.9385 1.1514 1.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.86846983
-Hartree energ DENC = -3002.12845824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60010419
PAW double counting = 5765.35719814 -5703.95876406
entropy T*S EENTRO = 0.01322502
eigenvalues EBANDS = -568.47629809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08937201 eV
energy without entropy = -90.10259703 energy(sigma->0) = -90.09378035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.4058988E-02 (-0.1588768E-02)
number of electron 49.9999975 magnetization
augmentation part 2.0492129 magnetization
Broyden mixing:
rms(total) = 0.14549E-01 rms(broyden)= 0.14543E-01
rms(prec ) = 0.34640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5444
2.5740 2.1762 0.9681 1.1880 1.1800 1.1800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.86846983
-Hartree energ DENC = -3002.56371214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49032614
PAW double counting = 5691.95661696 -5630.51136088
entropy T*S EENTRO = 0.01323000
eigenvalues EBANDS = -567.98215211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09343099 eV
energy without entropy = -90.10666100 energy(sigma->0) = -90.09784100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.1768790E-02 (-0.5521405E-03)
number of electron 49.9999975 magnetization
augmentation part 2.0504611 magnetization
Broyden mixing:
rms(total) = 0.14697E-01 rms(broyden)= 0.14693E-01
rms(prec ) = 0.25990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5523
2.6860 2.6860 0.9455 1.1936 1.1936 1.0806 1.0806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.86846983
-Hartree energ DENC = -3005.52362570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59058844
PAW double counting = 5702.49203081 -5641.04106154
entropy T*S EENTRO = 0.01298458
eigenvalues EBANDS = -565.12973741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09519979 eV
energy without entropy = -90.10818437 energy(sigma->0) = -90.09952798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) :-0.2968868E-02 (-0.2458671E-03)
number of electron 49.9999975 magnetization
augmentation part 2.0479985 magnetization
Broyden mixing:
rms(total) = 0.77613E-02 rms(broyden)= 0.77590E-02
rms(prec ) = 0.15581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7302
3.8803 2.4787 2.2702 0.9310 1.0913 1.0913 1.0495 1.0495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.86846983
-Hartree energ DENC = -3006.83052986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60314815
PAW double counting = 5697.19816603 -5635.74586135
entropy T*S EENTRO = 0.01265946
eigenvalues EBANDS = -563.83937213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09816865 eV
energy without entropy = -90.11082812 energy(sigma->0) = -90.10238847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4122420E-02 (-0.1529393E-03)
number of electron 49.9999975 magnetization
augmentation part 2.0469389 magnetization
Broyden mixing:
rms(total) = 0.68316E-02 rms(broyden)= 0.68293E-02
rms(prec ) = 0.99717E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7171
4.4184 2.4283 2.4283 1.1823 1.1823 1.0600 0.8818 0.9362 0.9362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.86846983
-Hartree energ DENC = -3008.44134001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64323169
PAW double counting = 5710.89891088 -5649.44540190
entropy T*S EENTRO = 0.01255016
eigenvalues EBANDS = -562.27386293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10229107 eV
energy without entropy = -90.11484124 energy(sigma->0) = -90.10647446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2226659E-02 (-0.3210017E-04)
number of electron 49.9999975 magnetization
augmentation part 2.0463777 magnetization
Broyden mixing:
rms(total) = 0.47491E-02 rms(broyden)= 0.47486E-02
rms(prec ) = 0.71082E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8576
5.7711 2.7207 2.1744 1.7255 1.0878 1.0878 1.1304 1.1304 0.9305 0.8176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.86846983
-Hartree energ DENC = -3008.77275076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64705590
PAW double counting = 5707.60549409 -5646.15419109
entropy T*S EENTRO = 0.01257967
eigenvalues EBANDS = -561.94632656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10451773 eV
energy without entropy = -90.11709740 energy(sigma->0) = -90.10871095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1773435E-02 (-0.7813967E-04)
number of electron 49.9999975 magnetization
augmentation part 2.0479851 magnetization
Broyden mixing:
rms(total) = 0.33613E-02 rms(broyden)= 0.33574E-02
rms(prec ) = 0.46581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8420
5.9933 2.8375 2.3587 1.7879 1.0969 1.0969 1.1501 1.1501 0.9383 0.9260
0.9260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.86846983
-Hartree energ DENC = -3008.62561522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62734387
PAW double counting = 5699.96910984 -5638.51470240
entropy T*S EENTRO = 0.01264558
eigenvalues EBANDS = -562.07869388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10629117 eV
energy without entropy = -90.11893675 energy(sigma->0) = -90.11050636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.8528106E-03 (-0.1675756E-04)
number of electron 49.9999975 magnetization
augmentation part 2.0480071 magnetization
Broyden mixing:
rms(total) = 0.16012E-02 rms(broyden)= 0.16007E-02
rms(prec ) = 0.21547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9565
6.6513 3.5332 2.5379 2.1776 1.1118 1.1118 1.4156 1.1521 1.1521 0.9007
0.9007 0.8328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.86846983
-Hartree energ DENC = -3008.65224467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62692362
PAW double counting = 5703.10781732 -5641.65427065
entropy T*S EENTRO = 0.01260160
eigenvalues EBANDS = -562.05159222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10714398 eV
energy without entropy = -90.11974558 energy(sigma->0) = -90.11134451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.4467212E-03 (-0.8147092E-05)
number of electron 49.9999975 magnetization
augmentation part 2.0478892 magnetization
Broyden mixing:
rms(total) = 0.97603E-03 rms(broyden)= 0.97536E-03
rms(prec ) = 0.12567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9765
7.1805 3.7577 2.4863 2.4863 1.6876 1.0945 1.0945 1.1223 1.1223 0.9536
0.9536 0.8776 0.8776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.86846983
-Hartree energ DENC = -3008.64385352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62526322
PAW double counting = 5703.85426312 -5642.40104731
entropy T*S EENTRO = 0.01260102
eigenvalues EBANDS = -562.05843825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10759070 eV
energy without entropy = -90.12019172 energy(sigma->0) = -90.11179104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.1424266E-03 (-0.1754264E-05)
number of electron 49.9999975 magnetization
augmentation part 2.0476737 magnetization
Broyden mixing:
rms(total) = 0.29894E-03 rms(broyden)= 0.29859E-03
rms(prec ) = 0.46420E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0535
7.5971 4.3612 2.6779 2.2394 2.2394 1.4912 1.1095 1.1095 1.1402 1.1402
0.9716 0.9716 0.8499 0.8499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.86846983
-Hartree energ DENC = -3008.65018951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62613184
PAW double counting = 5705.07849552 -5643.62556884
entropy T*S EENTRO = 0.01260670
eigenvalues EBANDS = -562.05282986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10773313 eV
energy without entropy = -90.12033982 energy(sigma->0) = -90.11193536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.7683104E-04 (-0.1055526E-05)
number of electron 49.9999975 magnetization
augmentation part 2.0476044 magnetization
Broyden mixing:
rms(total) = 0.32830E-03 rms(broyden)= 0.32818E-03
rms(prec ) = 0.39727E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0413
7.6691 4.6530 2.7135 2.3552 2.3552 1.7430 1.1052 1.1052 1.1263 1.1263
1.0058 1.0058 0.8986 0.8986 0.8592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.86846983
-Hartree energ DENC = -3008.65067093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62649745
PAW double counting = 5705.34834969 -5643.89531187
entropy T*S EENTRO = 0.01261012
eigenvalues EBANDS = -562.05290544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10780996 eV
energy without entropy = -90.12042008 energy(sigma->0) = -90.11201333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.2233317E-04 (-0.3635645E-06)
number of electron 49.9999975 magnetization
augmentation part 2.0476410 magnetization
Broyden mixing:
rms(total) = 0.19179E-03 rms(broyden)= 0.19174E-03
rms(prec ) = 0.24033E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0364
7.7366 4.8624 2.8210 2.7133 2.0487 1.5955 1.5955 1.1124 1.1124 1.1707
1.1707 1.0288 0.9595 0.9595 0.8475 0.8475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.86846983
-Hartree energ DENC = -3008.64043032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62592849
PAW double counting = 5704.67678725 -5643.22352169
entropy T*S EENTRO = 0.01261078
eigenvalues EBANDS = -562.06282782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10783229 eV
energy without entropy = -90.12044307 energy(sigma->0) = -90.11203588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5749560E-05 (-0.1606062E-06)
number of electron 49.9999975 magnetization
augmentation part 2.0476410 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.86846983
-Hartree energ DENC = -3008.63369697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62553139
PAW double counting = 5704.38057083 -5642.92720235
entropy T*S EENTRO = 0.01260810
eigenvalues EBANDS = -562.06927005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10783804 eV
energy without entropy = -90.12044613 energy(sigma->0) = -90.11204074
--------------------------------------------------------------------------------------------------------
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 -79.5920 2 -79.4383 3 -79.7811 4 -79.8935 5 -93.1157
6 -92.9954 7 -93.1433 8 -92.5722 9 -39.6904 10 -39.6510
11 -39.4947 12 -39.4965 13 -39.8073 14 -39.7307 15 -39.5716
16 -39.1291 17 -39.4162 18 -44.2003
E-fermi : -5.5902 XC(G=0): -2.6228 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4464 2.00000
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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
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-16.741 20.540 0.056 0.024 -0.015 -0.071 -0.031 0.019
-0.044 0.056 -10.239 0.019 -0.045 12.646 -0.025 0.061
-0.019 0.024 0.019 -10.233 0.061 -0.025 12.637 -0.082
0.012 -0.015 -0.045 0.061 -10.315 0.061 -0.082 12.747
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0.024 -0.031 -0.025 12.637 -0.082 0.034 -15.525 0.110
-0.015 0.019 0.061 -0.082 12.747 -0.082 0.110 -15.674
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.154 0.067 -0.041 0.062 0.027 -0.016
0.573 0.140 0.144 0.062 -0.038 0.028 0.012 -0.007
0.154 0.144 2.287 -0.040 0.087 0.294 -0.027 0.062
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-0.016 -0.007 0.062 -0.084 0.398 0.018 -0.023 0.073
------------------------ 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 -30.09865 1205.60800 -137.64305 -40.31261 -129.46669 -678.46322
Hartree 734.48539 1592.19304 681.96479 -18.53533 -69.53321 -492.37930
E(xc) -204.40374 -203.55736 -204.53294 -0.06990 -0.24903 -0.45948
Local -1289.62267 -3342.81638 -1139.36176 50.44211 188.61224 1160.95582
n-local 15.05766 16.92352 15.93004 -1.28841 -0.02357 1.42443
augment 7.76596 6.03170 8.12624 0.69959 0.58861 0.14445
Kinetic 757.44797 714.30645 766.18657 9.44548 9.88738 7.31928
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8350269 -3.7779666 -1.7970500 0.3809323 -0.1842882 -1.4580225
in kB -2.9400384 -6.0529725 -2.8791928 0.6103210 -0.2952623 -2.3360106
external PRESSURE = -3.9574013 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
-----------------------------------------------------------------------------------------------
-.524E+02 0.191E+03 0.649E+02 0.572E+02 -.209E+03 -.727E+02 -.478E+01 0.181E+02 0.777E+01 0.938E-04 -.419E-03 -.136E-03
-.506E+02 -.377E+02 0.134E+03 0.373E+02 0.350E+02 -.140E+03 0.132E+02 0.274E+01 0.635E+01 0.335E-03 0.221E-03 -.125E-04
0.598E+02 0.754E+02 -.176E+03 -.533E+02 -.822E+02 0.193E+03 -.655E+01 0.688E+01 -.162E+02 -.211E-03 -.557E-04 0.284E-04
0.342E+02 -.137E+03 -.643E+01 -.273E+01 0.124E+03 -.267E+01 -.316E+02 0.128E+02 0.932E+01 -.161E-03 0.465E-03 0.102E-03
0.111E+03 0.147E+03 -.534E+01 -.114E+03 -.150E+03 0.473E+01 0.220E+01 0.229E+01 0.573E+00 -.116E-03 -.215E-03 -.553E-04
-.169E+03 0.618E+02 0.440E+02 0.173E+03 -.623E+02 -.443E+02 -.374E+01 0.561E+00 0.287E+00 0.201E-03 -.299E-03 -.365E-04
0.103E+03 -.673E+02 -.144E+03 -.105E+03 0.696E+02 0.146E+03 0.200E+01 -.224E+01 -.193E+01 -.235E-03 0.578E-04 0.255E-03
-.540E+02 -.147E+03 0.580E+02 0.569E+02 0.152E+03 -.598E+02 -.255E+01 -.487E+01 0.174E+01 0.247E-04 0.437E-03 -.637E-04
0.850E+01 0.436E+02 -.255E+02 -.842E+01 -.463E+02 0.272E+02 -.728E-01 0.270E+01 -.172E+01 -.328E-04 -.641E-04 -.158E-04
0.452E+02 0.161E+02 0.273E+02 -.477E+02 -.161E+02 -.293E+02 0.249E+01 -.527E-01 0.194E+01 -.358E-04 -.277E-04 -.825E-05
-.311E+02 0.225E+02 0.400E+02 0.323E+02 -.238E+02 -.426E+02 -.126E+01 0.128E+01 0.261E+01 0.441E-04 -.532E-04 -.153E-04
-.465E+02 0.432E+01 -.273E+02 0.485E+02 -.405E+01 0.295E+02 -.208E+01 -.255E+00 -.230E+01 0.603E-04 -.191E-04 -.882E-05
0.510E+02 -.108E+02 -.132E+02 -.543E+02 0.111E+02 0.132E+02 0.315E+01 -.349E+00 0.934E-01 -.328E-04 0.116E-04 0.229E-04
-.818E+01 -.195E+02 -.488E+02 0.955E+01 0.205E+02 0.517E+02 -.141E+01 -.103E+01 -.273E+01 -.268E-04 0.374E-04 0.382E-04
0.202E+02 -.376E+02 0.216E+02 -.227E+02 0.391E+02 -.220E+02 0.241E+01 -.176E+01 0.181E+00 0.892E-05 0.747E-04 -.303E-05
-.212E+02 -.211E+02 0.387E+02 0.227E+02 0.217E+02 -.413E+02 -.124E+01 -.640E+00 0.270E+01 0.791E-05 0.571E-04 -.113E-04
-.335E+02 -.283E+02 -.221E+02 0.351E+02 0.293E+02 0.243E+02 -.164E+01 -.101E+01 -.237E+01 -.259E-04 0.515E-04 -.271E-04
0.608E+02 -.849E+02 0.314E+02 -.651E+02 0.912E+02 -.345E+02 0.422E+01 -.643E+01 0.315E+01 -.117E-03 0.208E-03 -.591E-04
-----------------------------------------------------------------------------------------------
0.272E+02 -.288E+02 -.944E+01 -.568E-13 0.142E-13 0.568E-13 -.272E+02 0.288E+02 0.945E+01 -.219E-03 0.468E-03 -.566E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66465 2.36946 4.89523 0.049286 0.057440 -0.078428
5.22666 4.87523 4.05399 -0.088219 0.044106 -0.112942
3.18322 3.55358 6.80377 -0.007795 0.063260 0.083933
3.39214 6.02944 5.76558 -0.127050 0.015907 0.229983
3.27888 2.28451 5.76238 0.003447 -0.012487 -0.034749
5.85030 3.40601 4.40897 -0.011545 0.013645 -0.028649
2.77576 5.12403 7.01135 -0.047326 0.051745 -0.005081
5.30612 6.52702 4.01644 0.384546 0.090155 -0.146154
3.30713 1.03185 6.55792 0.007411 -0.009972 0.038081
2.10478 2.31207 4.84735 -0.003151 0.003921 -0.045516
6.45009 2.80683 3.18447 0.000919 0.033447 0.041463
6.85162 3.53351 5.51310 -0.042911 0.023839 -0.068567
1.30072 5.29277 6.97672 -0.144592 -0.027364 0.143910
3.40755 5.58631 8.26693 -0.042831 -0.067677 0.172581
4.06328 7.35358 3.95783 -0.079611 -0.185984 -0.157742
5.93993 6.84260 2.69804 0.221205 0.020987 0.080896
6.12210 7.02205 5.17287 -0.027315 -0.029077 -0.161891
2.87593 6.77434 5.41765 -0.044467 -0.085891 0.048871
-----------------------------------------------------------------------------------
total drift: -0.010002 0.001496 0.009561
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1078380393 eV
energy without entropy= -90.1204461344 energy(sigma->0) = -90.11204074
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.973 0.005 4.215
2 1.231 2.979 0.005 4.215
3 1.235 2.977 0.005 4.218
4 1.245 2.956 0.010 4.212
5 0.672 0.960 0.309 1.941
6 0.669 0.953 0.308 1.930
7 0.676 0.967 0.302 1.945
8 0.680 0.959 0.206 1.845
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 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.153 0.001 0.000 0.154
16 0.152 0.001 0.000 0.152
17 0.150 0.001 0.000 0.150
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218260. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1510. 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): 159.036
User time (sec): 158.236
System time (sec): 0.800
Elapsed time (sec): 159.365
Maximum memory used (kb): 893100.
Average memory used (kb): N/A
Minor page faults: 170915
Major page faults: 0
Voluntary context switches: 4657