iterations/neb0_image07_iter145_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 03:14:53
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 0.471 0.237 0.493- 6 1.63 5 1.64
2 0.595 0.468 0.418- 6 1.64 8 1.66
3 0.314 0.351 0.679- 7 1.64 5 1.65
4 0.357 0.557 0.516- 7 1.65 8 1.65
5 0.332 0.223 0.577- 9 1.49 10 1.50 1 1.64 3 1.65
6 0.613 0.308 0.450- 12 1.48 11 1.48 1 1.63 2 1.64
7 0.293 0.513 0.662- 13 1.47 14 1.48 3 1.64 4 1.65
8 0.498 0.600 0.443- 16 1.48 17 1.49 4 1.65 2 1.66
9 0.336 0.099 0.660- 5 1.49
10 0.218 0.217 0.481- 5 1.50
11 0.662 0.235 0.331- 6 1.48
12 0.708 0.292 0.561- 6 1.48
13 0.149 0.546 0.658- 7 1.47
14 0.368 0.585 0.766- 7 1.48
15 0.349 0.870 0.473- 18 0.76
16 0.450 0.667 0.320- 8 1.48
17 0.579 0.692 0.530- 8 1.49
18 0.318 0.814 0.513- 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)
0.471453090 0.236953250 0.492689920
0.594810410 0.467744630 0.418167150
0.313694490 0.351298280 0.678875440
0.356734110 0.556938590 0.516024280
0.331730860 0.222811800 0.577349260
0.612566790 0.307532140 0.449894160
0.292978110 0.513119700 0.661551090
0.498310620 0.600312720 0.443339100
0.335908510 0.098792210 0.660237600
0.217699290 0.216648390 0.480647630
0.661660950 0.235251020 0.330827790
0.708321600 0.291762670 0.561161080
0.149478780 0.546176160 0.658141360
0.368325120 0.584706250 0.766398090
0.349412590 0.869919380 0.472946610
0.450052460 0.667132120 0.320497040
0.578738670 0.691820710 0.529618490
0.318209580 0.813597850 0.512691780
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)
0.47145309 0.23695325 0.49268992
0.59481041 0.46774463 0.41816715
0.31369449 0.35129828 0.67887544
0.35673411 0.55693859 0.51602428
0.33173086 0.22281180 0.57734926
0.61256679 0.30753214 0.44989416
0.29297811 0.51311970 0.66155109
0.49831062 0.60031272 0.44333910
0.33590851 0.09879221 0.66023760
0.21769929 0.21664839 0.48064763
0.66166095 0.23525102 0.33082779
0.70832160 0.29176267 0.56116108
0.14947878 0.54617616 0.65814136
0.36832512 0.58470625 0.76639809
0.34941259 0.86991938 0.47294661
0.45005246 0.66713212 0.32049704
0.57873867 0.69182071 0.52961849
0.31820958 0.81359785 0.51269178
position of ions in cartesian coordinates (Angst):
4.71453090 2.36953250 4.92689920
5.94810410 4.67744630 4.18167150
3.13694490 3.51298280 6.78875440
3.56734110 5.56938590 5.16024280
3.31730860 2.22811800 5.77349260
6.12566790 3.07532140 4.49894160
2.92978110 5.13119700 6.61551090
4.98310620 6.00312720 4.43339100
3.35908510 0.98792210 6.60237600
2.17699290 2.16648390 4.80647630
6.61660950 2.35251020 3.30827790
7.08321600 2.91762670 5.61161080
1.49478780 5.46176160 6.58141360
3.68325120 5.84706250 7.66398090
3.49412590 8.69919380 4.72946610
4.50052460 6.67132120 3.20497040
5.78738670 6.91820710 5.29618490
3.18209580 8.13597850 5.12691780
--------------------------------------------------------------------------------------------------------
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 1338
Maximum index for augmentation-charges 4064 (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) : 0.3723663E+03 (-0.1431873E+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 = 1111.32195101
-Hartree energ DENC = -2902.17440562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22753993
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00842921
eigenvalues EBANDS = -269.72519329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.36628081 eV
energy without entropy = 372.37471002 energy(sigma->0) = 372.36909055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3685711E+03 (-0.3562668E+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 = 1111.32195101
-Hartree energ DENC = -2902.17440562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22753993
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01035625
eigenvalues EBANDS = -638.31508612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.79517343 eV
energy without entropy = 3.78481719 energy(sigma->0) = 3.79172135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1002767E+03 (-0.9995355E+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 = 1111.32195101
-Hartree energ DENC = -2902.17440562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22753993
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01538667
eigenvalues EBANDS = -738.59684461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.48155463 eV
energy without entropy = -96.49694130 energy(sigma->0) = -96.48668352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4569205E+01 (-0.4555666E+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 = 1111.32195101
-Hartree energ DENC = -2902.17440562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22753993
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01831747
eigenvalues EBANDS = -743.16898034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.05075955 eV
energy without entropy = -101.06907703 energy(sigma->0) = -101.05686538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9226201E-01 (-0.9220984E-01)
number of electron 49.9999989 magnetization
augmentation part 2.6937692 magnetization
Broyden mixing:
rms(total) = 0.22688E+01 rms(broyden)= 0.22679E+01
rms(prec ) = 0.27705E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.32195101
-Hartree energ DENC = -2902.17440562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22753993
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01801903
eigenvalues EBANDS = -743.26094390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14302156 eV
energy without entropy = -101.16104059 energy(sigma->0) = -101.14902791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8616341E+01 (-0.3060743E+01)
number of electron 49.9999995 magnetization
augmentation part 2.1277962 magnetization
Broyden mixing:
rms(total) = 0.11881E+01 rms(broyden)= 0.11877E+01
rms(prec ) = 0.13206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1938
1.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.32195101
-Hartree energ DENC = -3003.78285457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.02344324
PAW double counting = 3157.47683267 -3095.86166257
entropy T*S EENTRO = 0.01712264
eigenvalues EBANDS = -638.35666404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.52668043 eV
energy without entropy = -92.54380307 energy(sigma->0) = -92.53238798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8619533E+00 (-0.1699204E+00)
number of electron 49.9999996 magnetization
augmentation part 2.0412944 magnetization
Broyden mixing:
rms(total) = 0.47993E+00 rms(broyden)= 0.47987E+00
rms(prec ) = 0.58407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2800
1.1125 1.4476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.32195101
-Hartree energ DENC = -3030.46297559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19506984
PAW double counting = 4877.49495253 -4816.00957773
entropy T*S EENTRO = 0.01501639
eigenvalues EBANDS = -612.85431482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66472717 eV
energy without entropy = -91.67974356 energy(sigma->0) = -91.66973263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3761843E+00 (-0.5447307E-01)
number of electron 49.9999995 magnetization
augmentation part 2.0608827 magnetization
Broyden mixing:
rms(total) = 0.16249E+00 rms(broyden)= 0.16248E+00
rms(prec ) = 0.22171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1931 1.1125 1.1125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.32195101
-Hartree energ DENC = -3046.21369849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49041144
PAW double counting = 5650.61601482 -5589.14249286
entropy T*S EENTRO = 0.01349695
eigenvalues EBANDS = -598.00937695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28854289 eV
energy without entropy = -91.30203984 energy(sigma->0) = -91.29304188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8192825E-01 (-0.1275967E-01)
number of electron 49.9999995 magnetization
augmentation part 2.0626186 magnetization
Broyden mixing:
rms(total) = 0.42479E-01 rms(broyden)= 0.42459E-01
rms(prec ) = 0.85801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5694
2.4278 1.0955 1.0955 1.6586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.32195101
-Hartree energ DENC = -3061.99481808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48263857
PAW double counting = 5949.62595775 -5888.20751606
entropy T*S EENTRO = 0.01323444
eigenvalues EBANDS = -583.08321347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20661464 eV
energy without entropy = -91.21984908 energy(sigma->0) = -91.21102612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.9067833E-02 (-0.4152425E-02)
number of electron 49.9999995 magnetization
augmentation part 2.0527912 magnetization
Broyden mixing:
rms(total) = 0.29241E-01 rms(broyden)= 0.29229E-01
rms(prec ) = 0.52946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6628
2.5093 2.5093 0.9601 1.1677 1.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.32195101
-Hartree energ DENC = -3071.70389074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86080832
PAW double counting = 5964.78271129 -5903.37746284
entropy T*S EENTRO = 0.01334704
eigenvalues EBANDS = -573.73016208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19754681 eV
energy without entropy = -91.21089385 energy(sigma->0) = -91.20199582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4620371E-02 (-0.1200295E-02)
number of electron 49.9999995 magnetization
augmentation part 2.0596152 magnetization
Broyden mixing:
rms(total) = 0.14861E-01 rms(broyden)= 0.14854E-01
rms(prec ) = 0.30120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6279
2.7340 1.9997 1.7494 0.9581 1.1630 1.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.32195101
-Hartree energ DENC = -3073.38460155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78085817
PAW double counting = 5881.69139987 -5820.23981241
entropy T*S EENTRO = 0.01340626
eigenvalues EBANDS = -572.02051972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20216718 eV
energy without entropy = -91.21557344 energy(sigma->0) = -91.20663593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2652621E-02 (-0.2370588E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0590765 magnetization
Broyden mixing:
rms(total) = 0.96806E-02 rms(broyden)= 0.96799E-02
rms(prec ) = 0.19231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7690
3.5347 2.5163 2.0459 1.1541 1.1541 0.9555 1.0222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.32195101
-Hartree energ DENC = -3076.12399094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87878837
PAW double counting = 5903.64861243 -5842.19733773
entropy T*S EENTRO = 0.01337039
eigenvalues EBANDS = -569.38136452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20481980 eV
energy without entropy = -91.21819019 energy(sigma->0) = -91.20927660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3898119E-02 (-0.1624315E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0573910 magnetization
Broyden mixing:
rms(total) = 0.47530E-02 rms(broyden)= 0.47500E-02
rms(prec ) = 0.94044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7597
3.8671 2.4807 2.2055 0.9377 1.1391 1.1391 1.1543 1.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.32195101
-Hartree energ DENC = -3078.01371230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89893896
PAW double counting = 5901.24210990 -5839.78823388
entropy T*S EENTRO = 0.01337347
eigenvalues EBANDS = -567.51829628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20871792 eV
energy without entropy = -91.22209138 energy(sigma->0) = -91.21317574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2806179E-02 (-0.5136123E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0579339 magnetization
Broyden mixing:
rms(total) = 0.31422E-02 rms(broyden)= 0.31406E-02
rms(prec ) = 0.59941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8903
5.2736 2.5796 2.4172 0.9201 1.1867 1.2048 1.2048 1.1131 1.1131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.32195101
-Hartree energ DENC = -3078.42431824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89805204
PAW double counting = 5903.11483858 -5841.66063456
entropy T*S EENTRO = 0.01342579
eigenvalues EBANDS = -567.10998993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21152410 eV
energy without entropy = -91.22494989 energy(sigma->0) = -91.21599936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2058712E-02 (-0.3333047E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0567956 magnetization
Broyden mixing:
rms(total) = 0.32066E-02 rms(broyden)= 0.32054E-02
rms(prec ) = 0.46787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9079
5.8410 2.7226 2.2686 1.9743 0.9580 0.9580 1.1229 1.1229 1.0552 1.0552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.32195101
-Hartree energ DENC = -3078.83997290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90901120
PAW double counting = 5909.27007308 -5847.81978862
entropy T*S EENTRO = 0.01343932
eigenvalues EBANDS = -566.70344710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21358281 eV
energy without entropy = -91.22702213 energy(sigma->0) = -91.21806258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1217090E-02 (-0.1741983E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0574440 magnetization
Broyden mixing:
rms(total) = 0.83957E-03 rms(broyden)= 0.83820E-03
rms(prec ) = 0.18647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0377
6.8957 3.2663 2.5461 1.9995 1.4070 1.1532 1.1532 0.9441 0.9441 1.0525
1.0525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.32195101
-Hartree energ DENC = -3078.71846079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89507601
PAW double counting = 5903.63623726 -5842.18376300
entropy T*S EENTRO = 0.01343219
eigenvalues EBANDS = -566.81442377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21479990 eV
energy without entropy = -91.22823209 energy(sigma->0) = -91.21927729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.6687368E-03 (-0.6423977E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0576440 magnetization
Broyden mixing:
rms(total) = 0.10516E-02 rms(broyden)= 0.10512E-02
rms(prec ) = 0.14439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0800
7.2649 3.7090 2.5918 2.2614 1.7802 1.0810 1.0810 1.1368 1.1368 0.9396
0.9885 0.9885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.32195101
-Hartree energ DENC = -3078.68727832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89307611
PAW double counting = 5903.56488375 -5842.11190929
entropy T*S EENTRO = 0.01343304
eigenvalues EBANDS = -566.84477613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21546864 eV
energy without entropy = -91.22890168 energy(sigma->0) = -91.21994632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2531679E-03 (-0.2590984E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0575484 magnetization
Broyden mixing:
rms(total) = 0.48925E-03 rms(broyden)= 0.48906E-03
rms(prec ) = 0.65420E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1051
7.4847 4.1219 2.6786 2.6786 1.7362 1.0668 1.0668 1.3809 1.1708 1.1708
0.9893 0.9106 0.9106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.32195101
-Hartree energ DENC = -3078.66923599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89261107
PAW double counting = 5903.59271396 -5842.13981087
entropy T*S EENTRO = 0.01344259
eigenvalues EBANDS = -566.86254478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21572180 eV
energy without entropy = -91.22916439 energy(sigma->0) = -91.22020267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.7443109E-04 (-0.1426369E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0574156 magnetization
Broyden mixing:
rms(total) = 0.52496E-03 rms(broyden)= 0.52474E-03
rms(prec ) = 0.66650E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0721
7.7168 4.4948 2.6582 2.5222 1.7374 1.6179 1.0926 1.0926 1.1636 1.1636
0.9805 0.9805 0.8941 0.8941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.32195101
-Hartree energ DENC = -3078.67322428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89301080
PAW double counting = 5903.99657143 -5842.54382073
entropy T*S EENTRO = 0.01344291
eigenvalues EBANDS = -566.85887858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21579623 eV
energy without entropy = -91.22923915 energy(sigma->0) = -91.22027721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1044944E-04 (-0.2669193E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0573815 magnetization
Broyden mixing:
rms(total) = 0.32480E-03 rms(broyden)= 0.32474E-03
rms(prec ) = 0.41707E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0233
7.7761 4.5895 2.6530 2.6530 1.8792 1.1328 1.1328 1.4194 1.1488 1.1488
0.9425 0.9484 0.9484 0.9881 0.9881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.32195101
-Hartree energ DENC = -3078.68172769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89357471
PAW double counting = 5904.28170271 -5842.82903919
entropy T*S EENTRO = 0.01343819
eigenvalues EBANDS = -566.85085761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21580668 eV
energy without entropy = -91.22924487 energy(sigma->0) = -91.22028608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.1011184E-04 (-0.3578918E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0573719 magnetization
Broyden mixing:
rms(total) = 0.19094E-03 rms(broyden)= 0.19069E-03
rms(prec ) = 0.24756E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0215
7.9160 4.7978 2.7696 2.6269 1.9829 1.7429 1.2135 1.2135 1.1393 1.1393
1.1250 1.1250 0.9235 0.9617 0.9617 0.7048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.32195101
-Hartree energ DENC = -3078.67875924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89349746
PAW double counting = 5904.12337025 -5842.67070121
entropy T*S EENTRO = 0.01343602
eigenvalues EBANDS = -566.85376228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21581680 eV
energy without entropy = -91.22925281 energy(sigma->0) = -91.22029547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.7758954E-05 (-0.1336154E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0573719 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.32195101
-Hartree energ DENC = -3078.67816163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89348162
PAW double counting = 5904.08082035 -5842.62816638
entropy T*S EENTRO = 0.01343656
eigenvalues EBANDS = -566.85433728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21582455 eV
energy without entropy = -91.22926112 energy(sigma->0) = -91.22030341
--------------------------------------------------------------------------------------------------------
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 -79.7055 2 -79.7211 3 -79.7200 4 -79.6728 5 -93.1533
6 -93.0858 7 -93.1488 8 -93.1788 9 -39.6403 10 -39.6106
11 -39.6588 12 -39.5967 13 -39.8681 14 -39.8478 15 -40.4934
16 -39.7515 17 -39.6475 18 -40.5307
E-fermi : -5.7024 XC(G=0): -2.5756 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3435 2.00000
2 -23.8149 2.00000
3 -23.7545 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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--------------------------------------------------------------------------------------------------------
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
13.685 -16.768 -0.028 -0.020 -0.001 0.035 0.025 0.001
-16.768 20.576 0.035 0.026 0.001 -0.045 -0.033 -0.001
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-0.020 0.026 0.014 -10.250 0.062 -0.019 12.661 -0.083
-0.001 0.001 -0.042 0.062 -10.356 0.056 -0.083 12.803
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0.001 -0.001 0.056 -0.083 12.803 -0.075 0.111 -15.750
total augmentation occupancy for first ion, spin component: 1
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0.005 0.002 0.081 -0.122 2.498 0.056 -0.084 0.428
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0.002 0.001 0.056 -0.084 0.428 0.016 -0.024 0.082
------------------------ 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 297.84549 1169.06882 -355.59450 -57.24660 -110.15122 -710.60637
Hartree 958.01939 1636.83840 483.81466 -48.55367 -73.03253 -462.90607
E(xc) -204.57101 -204.09543 -204.90492 0.03413 -0.15893 -0.66601
Local -1831.84425 -3366.92892 -717.55653 108.11669 177.63474 1149.18698
n-local 15.85488 15.22346 14.31833 -0.58986 0.67556 1.66621
augment 7.37553 6.96872 7.99510 0.00470 0.08002 0.67902
Kinetic 746.67242 732.65147 762.84497 -1.57508 4.97707 22.22381
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1144939 -2.7404188 -1.5498271 0.1903082 0.0247026 -0.4224128
in kB -4.9899715 -4.3906368 -2.4830979 0.3049075 0.0395779 -0.6767802
external PRESSURE = -3.9545687 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
-----------------------------------------------------------------------------------------------
-.318E+02 0.177E+03 0.651E+02 0.314E+02 -.189E+03 -.734E+02 0.128E+00 0.113E+02 0.829E+01 0.152E-04 -.101E-03 -.107E-04
-.178E+03 -.647E+02 0.121E+03 0.193E+03 0.710E+02 -.131E+03 -.153E+02 -.601E+01 0.100E+02 0.614E-03 0.296E-03 -.445E-03
0.882E+02 0.656E+02 -.210E+03 -.872E+02 -.726E+02 0.232E+03 -.112E+01 0.686E+01 -.222E+02 -.190E-03 0.641E-04 -.109E-05
0.119E+03 -.122E+03 0.648E+02 -.135E+03 0.122E+03 -.792E+02 0.152E+02 -.374E+00 0.145E+02 -.181E-03 0.146E-03 -.367E-04
0.109E+03 0.151E+03 -.108E+02 -.111E+03 -.153E+03 0.106E+02 0.244E+01 0.227E+01 0.192E+00 -.418E-03 -.164E-03 0.223E-03
-.163E+03 0.873E+02 0.404E+02 0.166E+03 -.898E+02 -.400E+02 -.335E+01 0.243E+01 -.419E+00 0.345E-03 0.112E-02 -.372E-03
0.104E+03 -.104E+03 -.135E+03 -.105E+03 0.106E+03 0.136E+03 0.890E+00 -.206E+01 -.154E+01 0.311E-04 0.225E-03 -.949E-04
-.601E+02 -.157E+03 0.704E+02 0.599E+02 0.161E+03 -.704E+02 0.231E+00 -.422E+01 0.181E+00 0.375E-03 -.683E-03 -.113E-03
0.809E+01 0.423E+02 -.279E+02 -.795E+01 -.448E+02 0.297E+02 -.750E-01 0.264E+01 -.175E+01 -.300E-04 -.690E-04 0.301E-04
0.441E+02 0.182E+02 0.280E+02 -.463E+02 -.183E+02 -.300E+02 0.238E+01 0.149E+00 0.202E+01 -.382E-04 -.702E-05 0.116E-04
-.281E+02 0.275E+02 0.397E+02 0.292E+02 -.290E+02 -.426E+02 -.108E+01 0.163E+01 0.260E+01 0.365E-04 0.193E-04 -.643E-04
-.439E+02 0.136E+02 -.293E+02 0.462E+02 -.139E+02 0.319E+02 -.210E+01 0.365E+00 -.243E+01 0.460E-04 0.561E-04 0.100E-04
0.504E+02 -.182E+02 -.118E+02 -.539E+02 0.190E+02 0.118E+02 0.320E+01 -.732E+00 0.102E+00 -.497E-05 0.667E-05 0.290E-04
-.110E+02 -.289E+02 -.467E+02 0.127E+02 0.305E+02 0.492E+02 -.168E+01 -.159E+01 -.228E+01 0.516E-05 0.478E-04 0.330E-04
-.715E+00 -.236E+02 0.157E+02 0.265E+01 0.272E+02 -.182E+02 -.203E+01 -.371E+01 0.261E+01 0.187E-04 -.671E-05 0.368E-04
0.683E+01 -.300E+02 0.457E+02 -.766E+01 0.313E+02 -.487E+02 0.115E+01 -.150E+01 0.264E+01 0.224E-04 0.147E-04 -.372E-04
-.322E+02 -.386E+02 -.190E+02 0.338E+02 0.405E+02 0.208E+02 -.171E+01 -.192E+01 -.181E+01 -.145E-04 -.891E-05 -.819E-05
0.200E+02 -.536E+01 -.900E+01 -.220E+02 0.189E+01 0.115E+02 0.209E+01 0.369E+01 -.261E+01 0.434E-04 0.327E-04 0.176E-04
-----------------------------------------------------------------------------------------------
0.698E+00 -.923E+01 -.818E+01 -.817E-13 -.888E-13 -.302E-13 -.725E+00 0.923E+01 0.819E+01 0.676E-03 0.986E-03 -.793E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71453 2.36953 4.92690 -0.245971 -0.121416 0.013490
5.94810 4.67745 4.18167 -0.387983 0.300376 -0.172511
3.13694 3.51298 6.78875 -0.102601 -0.156595 0.193273
3.56734 5.56939 5.16024 0.079661 0.031341 0.075631
3.31731 2.22812 5.77349 -0.036665 -0.190748 -0.028523
6.12567 3.07532 4.49894 0.018785 -0.074750 0.039736
2.92978 5.13120 6.61551 0.264739 -0.015408 -0.377098
4.98311 6.00313 4.43339 0.079009 -0.201251 0.205883
3.35909 0.98792 6.60238 0.059853 0.137198 -0.030211
2.17699 2.16648 4.80648 0.109439 0.057763 0.050383
6.61661 2.35251 3.30828 0.034047 0.074604 -0.234571
7.08322 2.91763 5.61161 0.162607 0.057110 0.201801
1.49479 5.46176 6.58141 -0.225167 0.054076 0.074639
3.68325 5.84706 7.66398 0.003354 0.023354 0.298013
3.49413 8.69919 4.72947 -0.091092 -0.076478 0.110687
4.50052 6.67132 3.20497 0.324499 -0.114057 -0.283791
5.78739 6.91821 5.29618 -0.089077 -0.002173 -0.022106
3.18210 8.13598 5.12692 0.042562 0.217054 -0.114726
-----------------------------------------------------------------------------------
total drift: -0.026021 -0.001822 0.003818
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2158245542 eV
energy without entropy= -91.2292611170 energy(sigma->0) = -91.22030341
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.985 0.004 4.222
2 1.236 2.967 0.005 4.208
3 1.239 2.969 0.006 4.214
4 1.238 2.969 0.005 4.213
5 0.671 0.953 0.305 1.928
6 0.672 0.963 0.314 1.949
7 0.678 0.969 0.307 1.953
8 0.674 0.947 0.297 1.918
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.154 0.001 0.000 0.154
12 0.154 0.001 0.000 0.155
13 0.154 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.73 1.24 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): 158.555
User time (sec): 157.667
System time (sec): 0.888
Elapsed time (sec): 159.000
Maximum memory used (kb): 893156.
Average memory used (kb): N/A
Minor page faults: 171811
Major page faults: 0
Voluntary context switches: 4466