iterations/neb0_image09_iter266_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 08:55:10
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 0.473 0.213 0.495- 6 1.64 5 1.65
2 0.571 0.450 0.408- 8 1.64 6 1.65
3 0.323 0.351 0.673- 5 1.64 7 1.65
4 0.374 0.581 0.541- 7 1.64 8 1.65
5 0.333 0.215 0.582- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.607 0.294 0.446- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.301 0.514 0.671- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.334 0.098 0.674- 5 1.49
10 0.219 0.210 0.486- 5 1.49
11 0.659 0.228 0.324- 6 1.49
12 0.707 0.293 0.557- 6 1.49
13 0.156 0.545 0.660- 7 1.49
14 0.360 0.567 0.797- 7 1.49
15 0.314 0.918 0.436- 18 0.75
16 0.477 0.672 0.329- 8 1.48
17 0.615 0.668 0.533- 8 1.49
18 0.277 0.860 0.464- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472670330 0.213125220 0.494669150
0.570586160 0.450363890 0.408448470
0.322806720 0.350634860 0.673415190
0.374454790 0.580785650 0.541243720
0.333189850 0.214766090 0.581929830
0.606727920 0.294253850 0.446496950
0.300656910 0.514013600 0.671373100
0.512184770 0.596924000 0.452489340
0.334188880 0.098193240 0.673935920
0.219030590 0.209723970 0.486319240
0.658717270 0.228399570 0.323901730
0.706741050 0.292513270 0.557106150
0.155650320 0.544933460 0.659801390
0.359731110 0.567117680 0.797206090
0.313810200 0.917821420 0.435802530
0.476761350 0.671565480 0.329134490
0.615087140 0.667881450 0.533492910
0.277090810 0.859501230 0.464291460
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)
0.47267033 0.21312522 0.49466915
0.57058616 0.45036389 0.40844847
0.32280672 0.35063486 0.67341519
0.37445479 0.58078565 0.54124372
0.33318985 0.21476609 0.58192983
0.60672792 0.29425385 0.44649695
0.30065691 0.51401360 0.67137310
0.51218477 0.59692400 0.45248934
0.33418888 0.09819324 0.67393592
0.21903059 0.20972397 0.48631924
0.65871727 0.22839957 0.32390173
0.70674105 0.29251327 0.55710615
0.15565032 0.54493346 0.65980139
0.35973111 0.56711768 0.79720609
0.31381020 0.91782142 0.43580253
0.47676135 0.67156548 0.32913449
0.61508714 0.66788145 0.53349291
0.27709081 0.85950123 0.46429146
position of ions in cartesian coordinates (Angst):
4.72670330 2.13125220 4.94669150
5.70586160 4.50363890 4.08448470
3.22806720 3.50634860 6.73415190
3.74454790 5.80785650 5.41243720
3.33189850 2.14766090 5.81929830
6.06727920 2.94253850 4.46496950
3.00656910 5.14013600 6.71373100
5.12184770 5.96924000 4.52489340
3.34188880 0.98193240 6.73935920
2.19030590 2.09723970 4.86319240
6.58717270 2.28399570 3.23901730
7.06741050 2.92513270 5.57106150
1.55650320 5.44933460 6.59801390
3.59731110 5.67117680 7.97206090
3.13810200 9.17821420 4.35802530
4.76761350 6.71565480 3.29134490
6.15087140 6.67881450 5.33492910
2.77090810 8.59501230 4.64291460
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1351
Maximum index for augmentation-charges 4067 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3741989E+03 (-0.1428227E+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 = 1068.79345319
-Hartree energ DENC = -2859.91518564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05607996
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02023080
eigenvalues EBANDS = -267.48051905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.19887725 eV
energy without entropy = 374.17864645 energy(sigma->0) = 374.19213365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708840E+03 (-0.3582114E+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 = 1068.79345319
-Hartree energ DENC = -2859.91518564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05607996
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145293
eigenvalues EBANDS = -638.34576828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.31485015 eV
energy without entropy = 3.31339722 energy(sigma->0) = 3.31436584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1001807E+03 (-0.9985640E+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 = 1068.79345319
-Hartree energ DENC = -2859.91518564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05607996
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01432064
eigenvalues EBANDS = -738.53931120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.86582505 eV
energy without entropy = -96.88014570 energy(sigma->0) = -96.87059860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4434504E+01 (-0.4424166E+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 = 1068.79345319
-Hartree energ DENC = -2859.91518564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05607996
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01760638
eigenvalues EBANDS = -742.97710093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30032904 eV
energy without entropy = -101.31793542 energy(sigma->0) = -101.30619784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8593538E-01 (-0.8589908E-01)
number of electron 50.0000051 magnetization
augmentation part 2.7046369 magnetization
Broyden mixing:
rms(total) = 0.22739E+01 rms(broyden)= 0.22730E+01
rms(prec ) = 0.27778E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79345319
-Hartree energ DENC = -2859.91518564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05607996
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01725399
eigenvalues EBANDS = -743.06268391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.38626442 eV
energy without entropy = -101.40351841 energy(sigma->0) = -101.39201575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8701877E+01 (-0.3105204E+01)
number of electron 50.0000040 magnetization
augmentation part 2.1353695 magnetization
Broyden mixing:
rms(total) = 0.11917E+01 rms(broyden)= 0.11914E+01
rms(prec ) = 0.13242E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
1.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79345319
-Hartree energ DENC = -2962.13546822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91034410
PAW double counting = 3159.38346228 -3097.78191713
entropy T*S EENTRO = 0.01776159
eigenvalues EBANDS = -637.50717428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68438727 eV
energy without entropy = -92.70214886 energy(sigma->0) = -92.69030780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8729697E+00 (-0.1729175E+00)
number of electron 50.0000039 magnetization
augmentation part 2.0493603 magnetization
Broyden mixing:
rms(total) = 0.47960E+00 rms(broyden)= 0.47954E+00
rms(prec ) = 0.58324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
1.1135 1.4394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79345319
-Hartree energ DENC = -2988.58399388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10100543
PAW double counting = 4879.60591287 -4818.13163047
entropy T*S EENTRO = 0.01550237
eigenvalues EBANDS = -612.24681831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81141760 eV
energy without entropy = -91.82691997 energy(sigma->0) = -91.81658506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3763088E+00 (-0.5426750E-01)
number of electron 50.0000040 magnetization
augmentation part 2.0677809 magnetization
Broyden mixing:
rms(total) = 0.16281E+00 rms(broyden)= 0.16280E+00
rms(prec ) = 0.22157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1947 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79345319
-Hartree energ DENC = -3004.19720694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40846959
PAW double counting = 5650.41666842 -5588.95565663
entropy T*S EENTRO = 0.01410231
eigenvalues EBANDS = -597.55008993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43510880 eV
energy without entropy = -91.44921111 energy(sigma->0) = -91.43980957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8097595E-01 (-0.1326505E-01)
number of electron 50.0000040 magnetization
augmentation part 2.0702276 magnetization
Broyden mixing:
rms(total) = 0.42279E-01 rms(broyden)= 0.42258E-01
rms(prec ) = 0.84941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5806
2.4361 1.0975 1.0975 1.6912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79345319
-Hartree energ DENC = -3019.89081018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41287821
PAW double counting = 5952.32256335 -5890.91402852
entropy T*S EENTRO = 0.01407551
eigenvalues EBANDS = -582.72741561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35413285 eV
energy without entropy = -91.36820837 energy(sigma->0) = -91.35882469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8171695E-02 (-0.4511133E-02)
number of electron 50.0000040 magnetization
augmentation part 2.0594151 magnetization
Broyden mixing:
rms(total) = 0.30296E-01 rms(broyden)= 0.30284E-01
rms(prec ) = 0.52924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6467
2.4817 2.4817 0.9480 1.1612 1.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79345319
-Hartree energ DENC = -3029.78257610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80186109
PAW double counting = 5964.26884145 -5902.87582468
entropy T*S EENTRO = 0.01442698
eigenvalues EBANDS = -573.20129428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34596116 eV
energy without entropy = -91.36038814 energy(sigma->0) = -91.35077015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4530167E-02 (-0.1295842E-02)
number of electron 50.0000040 magnetization
augmentation part 2.0667839 magnetization
Broyden mixing:
rms(total) = 0.13899E-01 rms(broyden)= 0.13891E-01
rms(prec ) = 0.29405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6668
2.8156 1.9631 1.9631 0.9453 1.1569 1.1569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79345319
-Hartree energ DENC = -3030.90520274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70729006
PAW double counting = 5885.69492236 -5824.25474907
entropy T*S EENTRO = 0.01435408
eigenvalues EBANDS = -572.03571041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35049132 eV
energy without entropy = -91.36484541 energy(sigma->0) = -91.35527602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3110866E-02 (-0.2912586E-03)
number of electron 50.0000040 magnetization
augmentation part 2.0672996 magnetization
Broyden mixing:
rms(total) = 0.11287E-01 rms(broyden)= 0.11286E-01
rms(prec ) = 0.19246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7821
3.6088 2.5316 2.0602 1.1527 1.1527 0.9683 1.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79345319
-Hartree energ DENC = -3033.92707767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80671494
PAW double counting = 5902.27846599 -5840.83518789
entropy T*S EENTRO = 0.01433660
eigenvalues EBANDS = -569.11945856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35360219 eV
energy without entropy = -91.36793879 energy(sigma->0) = -91.35838106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3541523E-02 (-0.1736498E-03)
number of electron 50.0000040 magnetization
augmentation part 2.0644223 magnetization
Broyden mixing:
rms(total) = 0.41582E-02 rms(broyden)= 0.41541E-02
rms(prec ) = 0.85335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8894
4.5708 2.5744 2.1677 1.5264 1.1559 1.1559 0.9616 1.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79345319
-Hartree energ DENC = -3035.58865745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82679174
PAW double counting = 5904.34580965 -5842.90491589
entropy T*S EENTRO = 0.01439245
eigenvalues EBANDS = -567.47916860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35714371 eV
energy without entropy = -91.37153616 energy(sigma->0) = -91.36194120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3337600E-02 (-0.5454376E-04)
number of electron 50.0000040 magnetization
augmentation part 2.0644706 magnetization
Broyden mixing:
rms(total) = 0.30942E-02 rms(broyden)= 0.30925E-02
rms(prec ) = 0.51198E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9410
5.5885 2.6941 2.3008 1.6212 0.9278 1.0867 1.0867 1.0816 1.0816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79345319
-Hartree energ DENC = -3036.10406653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82717583
PAW double counting = 5908.35198050 -5846.91125207
entropy T*S EENTRO = 0.01440684
eigenvalues EBANDS = -566.96733027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36048131 eV
energy without entropy = -91.37488815 energy(sigma->0) = -91.36528359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1436577E-02 (-0.1371370E-04)
number of electron 50.0000040 magnetization
augmentation part 2.0640025 magnetization
Broyden mixing:
rms(total) = 0.30816E-02 rms(broyden)= 0.30813E-02
rms(prec ) = 0.43592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0050
6.2435 2.7792 2.2702 2.0852 0.9531 0.9531 1.2174 1.2174 1.1652 1.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79345319
-Hartree energ DENC = -3036.29151664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83159458
PAW double counting = 5909.18961196 -5847.75055084
entropy T*S EENTRO = 0.01440368
eigenvalues EBANDS = -566.78406502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36191789 eV
energy without entropy = -91.37632157 energy(sigma->0) = -91.36671912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1278364E-02 (-0.3204027E-04)
number of electron 50.0000040 magnetization
augmentation part 2.0651342 magnetization
Broyden mixing:
rms(total) = 0.20324E-02 rms(broyden)= 0.20303E-02
rms(prec ) = 0.27337E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0006
6.8369 3.2039 2.5277 2.0030 1.1547 1.1547 1.1513 0.9430 0.9430 1.0442
1.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79345319
-Hartree energ DENC = -3036.13386158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81760367
PAW double counting = 5902.42626359 -5840.98425620
entropy T*S EENTRO = 0.01438310
eigenvalues EBANDS = -566.93193322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36319625 eV
energy without entropy = -91.37757935 energy(sigma->0) = -91.36799062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2006111E-03 (-0.4211861E-05)
number of electron 50.0000040 magnetization
augmentation part 2.0650615 magnetization
Broyden mixing:
rms(total) = 0.12003E-02 rms(broyden)= 0.12000E-02
rms(prec ) = 0.16071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0324
7.1335 3.5320 2.6271 2.1631 1.6526 1.1536 1.1536 1.1311 1.1311 0.9246
0.9246 0.8619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79345319
-Hartree energ DENC = -3036.16654907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81925880
PAW double counting = 5904.32998550 -5842.88870615
entropy T*S EENTRO = 0.01439206
eigenvalues EBANDS = -566.90038240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36339687 eV
energy without entropy = -91.37778892 energy(sigma->0) = -91.36819422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2739377E-03 (-0.5718788E-05)
number of electron 50.0000040 magnetization
augmentation part 2.0649265 magnetization
Broyden mixing:
rms(total) = 0.10180E-02 rms(broyden)= 0.10174E-02
rms(prec ) = 0.12895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0365
7.2863 4.1445 2.5415 2.5415 1.8612 1.1461 1.1461 1.0607 1.0607 0.9051
0.9051 0.9377 0.9377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79345319
-Hartree energ DENC = -3036.13594171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81814976
PAW double counting = 5904.32759431 -5842.88620642
entropy T*S EENTRO = 0.01439753
eigenvalues EBANDS = -566.93026866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36367080 eV
energy without entropy = -91.37806833 energy(sigma->0) = -91.36846998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6794255E-04 (-0.6853985E-06)
number of electron 50.0000040 magnetization
augmentation part 2.0648443 magnetization
Broyden mixing:
rms(total) = 0.49609E-03 rms(broyden)= 0.49603E-03
rms(prec ) = 0.64842E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0587
7.6839 4.4411 2.7460 2.4045 1.9458 1.0832 1.0832 1.1601 1.1601 1.1596
1.1596 0.9444 0.9254 0.9254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79345319
-Hartree energ DENC = -3036.12741795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81800762
PAW double counting = 5904.57935569 -5843.13815724
entropy T*S EENTRO = 0.01439523
eigenvalues EBANDS = -566.93852647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36373875 eV
energy without entropy = -91.37813398 energy(sigma->0) = -91.36853716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.3415137E-04 (-0.1747456E-05)
number of electron 50.0000040 magnetization
augmentation part 2.0647567 magnetization
Broyden mixing:
rms(total) = 0.44210E-03 rms(broyden)= 0.44144E-03
rms(prec ) = 0.57171E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9951
7.7252 4.5452 2.6605 2.5335 1.8629 0.9998 0.9998 1.3615 1.1611 1.1611
1.1200 1.1200 0.9041 0.9041 0.8674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79345319
-Hartree energ DENC = -3036.14158015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81897104
PAW double counting = 5904.91974390 -5843.47878291
entropy T*S EENTRO = 0.01439236
eigenvalues EBANDS = -566.92512154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36377290 eV
energy without entropy = -91.37816526 energy(sigma->0) = -91.36857035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1109310E-04 (-0.2588203E-06)
number of electron 50.0000040 magnetization
augmentation part 2.0647605 magnetization
Broyden mixing:
rms(total) = 0.30593E-03 rms(broyden)= 0.30591E-03
rms(prec ) = 0.38980E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0318
7.8911 4.7660 2.7974 2.5384 2.0271 1.0693 1.0693 1.6021 1.3312 1.3312
1.1517 1.1517 0.9367 0.9367 0.9549 0.9549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79345319
-Hartree energ DENC = -3036.13832809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81870378
PAW double counting = 5904.93780381 -5843.49683938
entropy T*S EENTRO = 0.01439366
eigenvalues EBANDS = -566.92812216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36378399 eV
energy without entropy = -91.37817765 energy(sigma->0) = -91.36858188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.6118016E-05 (-0.3583409E-06)
number of electron 50.0000040 magnetization
augmentation part 2.0647605 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79345319
-Hartree energ DENC = -3036.13817811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81874025
PAW double counting = 5905.01526542 -5843.57431536
entropy T*S EENTRO = 0.01439499
eigenvalues EBANDS = -566.92830169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36379011 eV
energy without entropy = -91.37818510 energy(sigma->0) = -91.36858844
--------------------------------------------------------------------------------------------------------
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 -79.6926 2 -79.7204 3 -79.7241 4 -79.7553 5 -93.1350
6 -93.1513 7 -93.1691 8 -93.1504 9 -39.6673 10 -39.6491
11 -39.6827 12 -39.6442 13 -39.7043 14 -39.6999 15 -40.4482
16 -39.6739 17 -39.6679 18 -40.4491
E-fermi : -5.7111 XC(G=0): -2.6031 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3269 2.00000
2 -23.8057 2.00000
3 -23.7933 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
13.681 -16.763 -0.040 -0.018 0.002 0.050 0.023 -0.002
-16.763 20.570 0.050 0.023 -0.002 -0.064 -0.030 0.003
-0.040 0.050 -10.247 0.012 -0.036 12.657 -0.016 0.049
-0.018 0.023 0.012 -10.252 0.064 -0.016 12.664 -0.086
0.002 -0.002 -0.036 0.064 -10.348 0.049 -0.086 12.793
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0.023 -0.030 -0.016 12.664 -0.086 0.021 -15.563 0.115
-0.002 0.003 0.049 -0.086 12.793 -0.065 0.115 -15.736
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.139 0.063 -0.005 0.056 0.025 -0.002
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0.139 0.129 2.261 -0.028 0.072 0.276 -0.017 0.050
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-0.002 -0.001 0.050 -0.087 0.417 0.014 -0.024 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 136.46911 1246.99261 -314.67038 -40.15705 -35.41407 -728.39394
Hartree 831.57478 1689.96433 514.59176 -35.11360 -23.33782 -470.68209
E(xc) -204.57167 -203.94870 -204.87798 0.05337 -0.07495 -0.64906
Local -1546.51841 -3493.18517 -790.84710 77.68697 55.87599 1173.86176
n-local 14.81144 13.69536 15.37483 -0.40424 0.22979 0.94389
augment 7.63430 6.97908 8.00370 0.00478 0.04823 0.78412
Kinetic 750.06068 729.14488 761.93802 -1.89100 2.77480 23.85459
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0067070 -2.8245483 -2.9540791 0.1792130 0.1019692 -0.2807321
in kB -4.8172778 -4.5254273 -4.7329586 0.2871310 0.1633727 -0.4497826
external PRESSURE = -4.6918879 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
-----------------------------------------------------------------------------------------------
-.344E+02 0.184E+03 0.574E+02 0.351E+02 -.200E+03 -.650E+02 -.754E+00 0.162E+02 0.757E+01 -.190E-04 -.464E-03 -.192E-03
-.131E+03 -.434E+02 0.154E+03 0.135E+03 0.446E+02 -.171E+03 -.436E+01 -.138E+01 0.165E+02 0.217E-04 0.120E-03 0.266E-04
0.845E+02 0.549E+02 -.186E+03 -.821E+02 -.598E+02 0.204E+03 -.239E+01 0.513E+01 -.185E+02 -.456E-04 0.603E-04 0.182E-03
0.901E+02 -.159E+03 0.198E+02 -.102E+03 0.169E+03 -.286E+02 0.125E+02 -.998E+01 0.870E+01 0.161E-03 -.439E-05 0.878E-04
0.114E+03 0.139E+03 -.188E+02 -.117E+03 -.141E+03 0.188E+02 0.265E+01 0.218E+01 -.533E-01 0.763E-03 -.230E-04 -.373E-03
-.166E+03 0.800E+02 0.422E+02 0.169E+03 -.815E+02 -.421E+02 -.318E+01 0.161E+01 -.146E+00 -.724E-03 -.599E-03 0.260E-03
0.106E+03 -.906E+02 -.133E+03 -.107E+03 0.924E+02 0.135E+03 0.154E+01 -.198E+01 -.205E+01 0.658E-04 -.254E-04 0.972E-04
-.766E+02 -.155E+03 0.608E+02 0.783E+02 0.157E+03 -.616E+02 -.174E+01 -.288E+01 0.738E+00 -.958E-04 0.151E-03 0.677E-04
0.926E+01 0.405E+02 -.317E+02 -.924E+01 -.430E+02 0.337E+02 -.251E-01 0.252E+01 -.199E+01 0.750E-05 -.314E-04 0.749E-05
0.451E+02 0.155E+02 0.269E+02 -.475E+02 -.156E+02 -.289E+02 0.242E+01 0.115E+00 0.203E+01 0.219E-04 -.375E-05 0.201E-05
-.287E+02 0.252E+02 0.403E+02 0.298E+02 -.266E+02 -.429E+02 -.112E+01 0.142E+01 0.265E+01 -.128E-04 -.357E-04 -.362E-04
-.452E+02 0.964E+01 -.280E+02 0.474E+02 -.967E+01 0.303E+02 -.211E+01 0.467E-01 -.233E+01 -.677E-05 -.241E-06 0.350E-04
0.505E+02 -.168E+02 -.937E+01 -.536E+02 0.175E+02 0.913E+01 0.311E+01 -.665E+00 0.254E+00 -.167E-04 -.489E-05 0.544E-04
-.681E+01 -.232E+02 -.489E+02 0.807E+01 0.244E+02 0.516E+02 -.126E+01 -.113E+01 -.270E+01 0.974E-05 0.213E-04 0.451E-04
-.277E+00 -.131E+02 0.171E+02 0.289E+01 0.173E+02 -.191E+02 -.252E+01 -.399E+01 0.197E+01 0.423E-04 -.110E-04 0.253E-04
0.257E+01 -.315E+02 0.434E+02 -.332E+01 0.331E+02 -.461E+02 0.778E+00 -.162E+01 0.268E+01 0.127E-04 0.424E-04 -.362E-04
-.388E+02 -.332E+02 -.181E+02 0.410E+02 0.347E+02 0.198E+02 -.218E+01 -.151E+01 -.171E+01 -.219E-04 0.152E-04 0.128E-04
0.225E+02 0.887E+01 -.841E+00 -.251E+02 -.130E+02 0.286E+01 0.253E+01 0.402E+01 -.195E+01 0.615E-04 0.236E-04 0.198E-04
-----------------------------------------------------------------------------------------------
-.385E+01 -.809E+01 -.116E+02 -.533E-13 -.124E-13 0.413E-13 0.383E+01 0.808E+01 0.116E+02 0.225E-03 -.768E-03 0.286E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72670 2.13125 4.94669 -0.097513 -0.044822 0.037880
5.70586 4.50364 4.08448 0.072099 -0.185240 -0.010709
3.22807 3.50635 6.73415 -0.031619 0.177521 0.060332
3.74455 5.80786 5.41244 0.090294 0.072931 -0.094672
3.33190 2.14766 5.81930 0.054286 -0.077631 -0.068338
6.06728 2.94254 4.46497 0.021900 0.103882 -0.045560
3.00657 5.14014 6.71373 -0.049073 -0.160605 0.089509
5.12185 5.96924 4.52489 -0.064291 0.067135 0.011324
3.34189 0.98193 6.73936 -0.002074 0.017775 -0.000800
2.19031 2.09724 4.86319 0.000219 -0.009923 0.007764
6.58717 2.28400 3.23902 -0.014753 0.016332 0.017771
7.06741 2.92513 5.57106 -0.001359 0.019356 -0.014473
1.55650 5.44933 6.59801 0.003710 -0.007295 0.014334
3.59731 5.67118 7.97206 -0.007061 0.009973 -0.015877
3.13810 9.17821 4.35803 0.091122 0.151721 -0.088501
4.76761 6.71565 3.29134 0.023746 -0.015641 0.011238
6.15087 6.67881 5.33493 0.001995 0.010057 0.016797
2.77091 8.59501 4.64291 -0.091628 -0.145526 0.071979
-----------------------------------------------------------------------------------
total drift: -0.018066 -0.014590 0.010886
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3637901083 eV
energy without entropy= -91.3781850985 energy(sigma->0) = -91.36858844
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.216
2 1.235 2.977 0.005 4.216
3 1.236 2.972 0.005 4.214
4 1.236 2.976 0.005 4.217
5 0.672 0.956 0.306 1.935
6 0.671 0.954 0.306 1.932
7 0.673 0.956 0.306 1.935
8 0.672 0.956 0.307 1.936
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 155.939
User time (sec): 155.115
System time (sec): 0.824
Elapsed time (sec): 156.120
Maximum memory used (kb): 886784.
Average memory used (kb): N/A
Minor page faults: 148104
Major page faults: 0
Voluntary context switches: 3049