./iterations/neb0_image01_iter147_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 03:20:29
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.466 0.250 0.476- 6 1.64 5 1.64
2 0.555 0.476 0.356- 6 1.64 8 1.65
3 0.327 0.378 0.668- 5 1.64 7 1.65
4 0.267 0.643 0.628- 18 0.98 7 1.65
5 0.327 0.251 0.565- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.335 0.428- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.258 0.514 0.731- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.536 0.640 0.366- 15 1.49 16 1.49 17 1.51 2 1.65
9 0.324 0.124 0.644- 5 1.49
10 0.211 0.260 0.471- 5 1.49
11 0.668 0.253 0.326- 6 1.48
12 0.684 0.365 0.546- 6 1.49
13 0.111 0.492 0.750- 7 1.49
14 0.331 0.540 0.857- 7 1.49
15 0.397 0.673 0.328- 8 1.49
16 0.634 0.707 0.275- 8 1.49
17 0.560 0.688 0.507- 8 1.51
18 0.355 0.684 0.609- 4 0.98
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)
0.465692150 0.250253330 0.476392480
0.555299960 0.476209380 0.356298540
0.327015340 0.378486450 0.668067050
0.267452710 0.643329580 0.628061420
0.327374090 0.250934590 0.564917490
0.597910220 0.334622490 0.427752410
0.257550890 0.514091670 0.730618800
0.536236830 0.639547650 0.365875500
0.324428830 0.124412840 0.643869270
0.211114740 0.260116640 0.471418120
0.668397720 0.252508330 0.326316910
0.683596440 0.364802950 0.545887070
0.111448270 0.492417640 0.750335640
0.331120930 0.539778070 0.857043930
0.396631430 0.672731880 0.327594590
0.633930310 0.706905210 0.275053910
0.560264770 0.687670440 0.506537430
0.354620390 0.683698790 0.609017400
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)
0.46569215 0.25025333 0.47639248
0.55529996 0.47620938 0.35629854
0.32701534 0.37848645 0.66806705
0.26745271 0.64332958 0.62806142
0.32737409 0.25093459 0.56491749
0.59791022 0.33462249 0.42775241
0.25755089 0.51409167 0.73061880
0.53623683 0.63954765 0.36587550
0.32442883 0.12441284 0.64386927
0.21111474 0.26011664 0.47141812
0.66839772 0.25250833 0.32631691
0.68359644 0.36480295 0.54588707
0.11144827 0.49241764 0.75033564
0.33112093 0.53977807 0.85704393
0.39663143 0.67273188 0.32759459
0.63393031 0.70690521 0.27505391
0.56026477 0.68767044 0.50653743
0.35462039 0.68369879 0.60901740
position of ions in cartesian coordinates (Angst):
4.65692150 2.50253330 4.76392480
5.55299960 4.76209380 3.56298540
3.27015340 3.78486450 6.68067050
2.67452710 6.43329580 6.28061420
3.27374090 2.50934590 5.64917490
5.97910220 3.34622490 4.27752410
2.57550890 5.14091670 7.30618800
5.36236830 6.39547650 3.65875500
3.24428830 1.24412840 6.43869270
2.11114740 2.60116640 4.71418120
6.68397720 2.52508330 3.26316910
6.83596440 3.64802950 5.45887070
1.11448270 4.92417640 7.50335640
3.31120930 5.39778070 8.57043930
3.96631430 6.72731880 3.27594590
6.33930310 7.06905210 2.75053910
5.60264770 6.87670440 5.06537430
3.54620390 6.83698790 6.09017400
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1341
Maximum index for augmentation-charges 4062 (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) : 0.3653036E+03 (-0.1429426E+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 = 843.72799319
-Hartree energ DENC = -2639.16284964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81445596
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00029252
eigenvalues EBANDS = -271.80056305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.30356194 eV
energy without entropy = 365.30385446 energy(sigma->0) = 365.30365944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.3621193E+03 (-0.3492809E+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 = 843.72799319
-Hartree energ DENC = -2639.16284964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81445596
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00320624
eigenvalues EBANDS = -633.92335131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.18427244 eV
energy without entropy = 3.18106620 energy(sigma->0) = 3.18320370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9872608E+02 (-0.9837534E+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 = 843.72799319
-Hartree energ DENC = -2639.16284964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81445596
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02070223
eigenvalues EBANDS = -732.66692352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.54180378 eV
energy without entropy = -95.56250602 energy(sigma->0) = -95.54870453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4637642E+01 (-0.4626293E+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 = 843.72799319
-Hartree energ DENC = -2639.16284964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81445596
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02761549
eigenvalues EBANDS = -737.31147916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17944616 eV
energy without entropy = -100.20706165 energy(sigma->0) = -100.18865133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9308552E-01 (-0.9303893E-01)
number of electron 49.9999918 magnetization
augmentation part 2.6701364 magnetization
Broyden mixing:
rms(total) = 0.22166E+01 rms(broyden)= 0.22156E+01
rms(prec ) = 0.27266E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.72799319
-Hartree energ DENC = -2639.16284964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81445596
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02715127
eigenvalues EBANDS = -737.40410046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27253168 eV
energy without entropy = -100.29968295 energy(sigma->0) = -100.28158211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8603322E+01 (-0.3103873E+01)
number of electron 49.9999930 magnetization
augmentation part 2.1057542 magnetization
Broyden mixing:
rms(total) = 0.11622E+01 rms(broyden)= 0.11618E+01
rms(prec ) = 0.12942E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1663
1.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.72799319
-Hartree energ DENC = -2741.94235010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57127938
PAW double counting = 3099.07669938 -3037.48429966
entropy T*S EENTRO = 0.02299001
eigenvalues EBANDS = -631.27667356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66921015 eV
energy without entropy = -91.69220016 energy(sigma->0) = -91.67687349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.7946255E+00 (-0.1829811E+00)
number of electron 49.9999932 magnetization
augmentation part 2.0199867 magnetization
Broyden mixing:
rms(total) = 0.48376E+00 rms(broyden)= 0.48369E+00
rms(prec ) = 0.58886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
1.1417 1.3882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.72799319
-Hartree energ DENC = -2767.79017090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.64028791
PAW double counting = 4706.91993673 -4645.43292843
entropy T*S EENTRO = 0.02076792
eigenvalues EBANDS = -606.59562232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87458470 eV
energy without entropy = -90.89535262 energy(sigma->0) = -90.88150734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3754102E+00 (-0.5551058E-01)
number of electron 49.9999931 magnetization
augmentation part 2.0432127 magnetization
Broyden mixing:
rms(total) = 0.16631E+00 rms(broyden)= 0.16629E+00
rms(prec ) = 0.22562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.2031 1.1013 1.1013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.72799319
-Hartree energ DENC = -2782.64523703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.87834254
PAW double counting = 5423.03884019 -5361.55226210
entropy T*S EENTRO = 0.01866983
eigenvalues EBANDS = -592.60067233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49917451 eV
energy without entropy = -90.51784434 energy(sigma->0) = -90.50539779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8203043E-01 (-0.1331269E-01)
number of electron 49.9999931 magnetization
augmentation part 2.0462418 magnetization
Broyden mixing:
rms(total) = 0.42166E-01 rms(broyden)= 0.42143E-01
rms(prec ) = 0.83282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5336
2.3901 1.1071 1.1071 1.5303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.72799319
-Hartree energ DENC = -2798.43039910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90049764
PAW double counting = 5726.58946860 -5665.15862183
entropy T*S EENTRO = 0.01780327
eigenvalues EBANDS = -577.69903706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41714409 eV
energy without entropy = -90.43494736 energy(sigma->0) = -90.42307851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4725409E-02 (-0.4703608E-02)
number of electron 49.9999931 magnetization
augmentation part 2.0352323 magnetization
Broyden mixing:
rms(total) = 0.32071E-01 rms(broyden)= 0.32057E-01
rms(prec ) = 0.53550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5498
2.2873 2.2873 0.9225 1.1260 1.1260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.72799319
-Hartree energ DENC = -2807.14326343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27214718
PAW double counting = 5762.87817262 -5701.46216224
entropy T*S EENTRO = 0.01722087
eigenvalues EBANDS = -569.33767807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41241868 eV
energy without entropy = -90.42963955 energy(sigma->0) = -90.41815897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4046301E-02 (-0.7568142E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0385584 magnetization
Broyden mixing:
rms(total) = 0.12209E-01 rms(broyden)= 0.12207E-01
rms(prec ) = 0.30571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5520
2.6636 1.9527 1.0067 1.2375 1.2258 1.2258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.72799319
-Hartree energ DENC = -2807.79768807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20330373
PAW double counting = 5705.82909031 -5644.37836810
entropy T*S EENTRO = 0.01699138
eigenvalues EBANDS = -568.65293862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41646498 eV
energy without entropy = -90.43345636 energy(sigma->0) = -90.42212877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3472164E-02 (-0.6684789E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0425483 magnetization
Broyden mixing:
rms(total) = 0.13322E-01 rms(broyden)= 0.13312E-01
rms(prec ) = 0.23089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5090
2.6059 2.6059 0.9554 1.1236 1.1236 1.0745 1.0745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.72799319
-Hartree energ DENC = -2810.25278503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27984968
PAW double counting = 5707.56971878 -5646.10808380
entropy T*S EENTRO = 0.01668353
eigenvalues EBANDS = -566.28846469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41993714 eV
energy without entropy = -90.43662067 energy(sigma->0) = -90.42549832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2389321E-02 (-0.1624107E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0406072 magnetization
Broyden mixing:
rms(total) = 0.75111E-02 rms(broyden)= 0.75094E-02
rms(prec ) = 0.14516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6299
3.2378 2.5659 1.9375 0.9259 1.0873 1.0873 1.0988 1.0988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.72799319
-Hartree energ DENC = -2811.18055283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27609500
PAW double counting = 5692.78017696 -5631.31770298
entropy T*S EENTRO = 0.01663105
eigenvalues EBANDS = -565.36011806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42232646 eV
energy without entropy = -90.43895751 energy(sigma->0) = -90.42787015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3136683E-02 (-0.1482361E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0391412 magnetization
Broyden mixing:
rms(total) = 0.67937E-02 rms(broyden)= 0.67903E-02
rms(prec ) = 0.10055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7046
4.3450 2.4219 2.4219 1.1483 1.1483 1.0673 0.8831 0.9530 0.9530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.72799319
-Hartree energ DENC = -2812.59667312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31033114
PAW double counting = 5701.48757146 -5640.02533362
entropy T*S EENTRO = 0.01647844
eigenvalues EBANDS = -563.98098184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42546315 eV
energy without entropy = -90.44194159 energy(sigma->0) = -90.43095596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1686509E-02 (-0.3175923E-04)
number of electron 49.9999931 magnetization
augmentation part 2.0382374 magnetization
Broyden mixing:
rms(total) = 0.55285E-02 rms(broyden)= 0.55276E-02
rms(prec ) = 0.78100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7285
4.8863 2.5266 2.4915 1.0653 1.0653 1.2066 1.0877 1.0877 0.9341 0.9341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.72799319
-Hartree energ DENC = -2813.11624371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32498719
PAW double counting = 5705.36443168 -5643.90442083
entropy T*S EENTRO = 0.01639608
eigenvalues EBANDS = -563.47544446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42714966 eV
energy without entropy = -90.44354574 energy(sigma->0) = -90.43261502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1338514E-02 (-0.1040038E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0404713 magnetization
Broyden mixing:
rms(total) = 0.36468E-02 rms(broyden)= 0.36406E-02
rms(prec ) = 0.51419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8440
5.9360 2.8774 2.5781 1.7882 1.0219 1.0219 1.1162 1.1162 0.9835 0.9835
0.8607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.72799319
-Hartree energ DENC = -2813.02412560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30965184
PAW double counting = 5699.14920261 -5637.68465564
entropy T*S EENTRO = 0.01639734
eigenvalues EBANDS = -563.55810310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42848817 eV
energy without entropy = -90.44488551 energy(sigma->0) = -90.43395395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.8156574E-03 (-0.1396263E-04)
number of electron 49.9999931 magnetization
augmentation part 2.0404680 magnetization
Broyden mixing:
rms(total) = 0.32487E-02 rms(broyden)= 0.32485E-02
rms(prec ) = 0.40590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8744
6.4658 3.0778 2.3422 2.3422 1.0309 1.0309 1.1321 1.1321 1.0242 1.0242
1.0086 0.8824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.72799319
-Hartree energ DENC = -2813.07287693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30749705
PAW double counting = 5699.88376866 -5638.41989664
entropy T*S EENTRO = 0.01640823
eigenvalues EBANDS = -563.50734859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42930383 eV
energy without entropy = -90.44571206 energy(sigma->0) = -90.43477324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3301621E-03 (-0.8729904E-05)
number of electron 49.9999931 magnetization
augmentation part 2.0403819 magnetization
Broyden mixing:
rms(total) = 0.17193E-02 rms(broyden)= 0.17186E-02
rms(prec ) = 0.21930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9492
6.9698 3.5873 2.4724 2.3988 1.7554 1.0585 1.0585 1.1325 1.1325 1.0026
1.0026 0.8843 0.8843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.72799319
-Hartree energ DENC = -2813.01966657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30296286
PAW double counting = 5700.46634393 -5639.00171059
entropy T*S EENTRO = 0.01638488
eigenvalues EBANDS = -563.55709289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42963399 eV
energy without entropy = -90.44601887 energy(sigma->0) = -90.43509562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1638014E-03 (-0.8675779E-05)
number of electron 49.9999931 magnetization
augmentation part 2.0396028 magnetization
Broyden mixing:
rms(total) = 0.97103E-03 rms(broyden)= 0.96928E-03
rms(prec ) = 0.12118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9297
7.2365 4.0331 2.6458 2.1612 1.8055 1.0484 1.0484 1.1109 1.1109 1.0982
1.0982 0.9831 0.8427 0.7928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.72799319
-Hartree energ DENC = -2813.09329339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30823902
PAW double counting = 5704.34976581 -5642.88640112
entropy T*S EENTRO = 0.01637249
eigenvalues EBANDS = -563.48762499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42979779 eV
energy without entropy = -90.44617028 energy(sigma->0) = -90.43525529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2754794E-04 (-0.6969099E-06)
number of electron 49.9999931 magnetization
augmentation part 2.0396235 magnetization
Broyden mixing:
rms(total) = 0.93076E-03 rms(broyden)= 0.93067E-03
rms(prec ) = 0.11301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9300
7.4191 4.0439 2.6062 2.2016 2.2016 1.0839 1.0839 1.1443 1.1443 1.2122
1.2122 1.0202 0.9029 0.8372 0.8372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.72799319
-Hartree energ DENC = -2813.08365029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30774302
PAW double counting = 5703.81414617 -5642.35076632
entropy T*S EENTRO = 0.01638307
eigenvalues EBANDS = -563.49682537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42982534 eV
energy without entropy = -90.44620841 energy(sigma->0) = -90.43528636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.4000691E-04 (-0.7808862E-06)
number of electron 49.9999931 magnetization
augmentation part 2.0396775 magnetization
Broyden mixing:
rms(total) = 0.60666E-03 rms(broyden)= 0.60656E-03
rms(prec ) = 0.76906E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9182
7.5346 4.2766 2.7073 2.7073 2.1107 1.0808 1.0808 1.3376 1.0639 1.0639
1.1303 1.1303 0.9078 0.8837 0.8837 0.7921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.72799319
-Hartree energ DENC = -2813.07378554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30751706
PAW double counting = 5702.54665646 -5641.08330934
entropy T*S EENTRO = 0.01639304
eigenvalues EBANDS = -563.50648141
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42986535 eV
energy without entropy = -90.44625839 energy(sigma->0) = -90.43532969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8312476E-05 (-0.5323606E-06)
number of electron 49.9999931 magnetization
augmentation part 2.0396775 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.72799319
-Hartree energ DENC = -2813.06185528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30683139
PAW double counting = 5702.14362256 -5640.68007429
entropy T*S EENTRO = 0.01638521
eigenvalues EBANDS = -563.51792764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42987366 eV
energy without entropy = -90.44625887 energy(sigma->0) = -90.43533540
--------------------------------------------------------------------------------------------------------
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 -79.6809 2 -79.7292 3 -79.6644 4 -79.5901 5 -93.1240
6 -93.1233 7 -92.9708 8 -92.9153 9 -39.6309 10 -39.6213
11 -39.6739 12 -39.6425 13 -39.6282 14 -39.5736 15 -39.8274
16 -39.8388 17 -39.9470 18 -43.7917
E-fermi : -5.7971 XC(G=0): -2.6580 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1794 2.00000
2 -23.9768 2.00000
3 -23.6615 2.00000
4 -23.3358 2.00000
5 -14.1002 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.679 -16.760 -0.041 -0.019 0.003 0.051 0.024 -0.004
-16.760 20.566 0.052 0.024 -0.004 -0.065 -0.031 0.005
-0.041 0.052 -10.245 0.014 -0.037 12.655 -0.019 0.050
-0.019 0.024 0.014 -10.252 0.064 -0.019 12.664 -0.085
0.003 -0.004 -0.037 0.064 -10.344 0.050 -0.085 12.787
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0.024 -0.031 -0.019 12.664 -0.085 0.025 -15.563 0.114
-0.004 0.005 0.050 -0.085 12.787 -0.067 0.114 -15.728
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.142 0.066 -0.010 0.057 0.027 -0.004
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0.142 0.132 2.265 -0.027 0.075 0.277 -0.019 0.051
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-0.004 -0.002 0.051 -0.087 0.413 0.015 -0.025 0.077
------------------------ 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 0.67567 905.91936 -62.86907 -55.95387 -52.31525 -599.86338
Hartree 726.61153 1349.21037 737.23394 -55.00764 -25.36632 -425.16271
E(xc) -204.01936 -203.46510 -204.32809 0.04980 -0.05844 -0.37746
Local -1301.38488 -2812.31227 -1269.00971 117.04321 73.62178 1008.90886
n-local 17.23375 16.36335 15.96908 0.55726 -0.58830 -0.23416
augment 6.85879 6.69822 8.18130 -0.50305 0.30116 0.68443
Kinetic 742.86864 726.65652 764.10578 -6.52011 4.53217 16.14700
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6228050 -3.3964923 -3.1837228 -0.3344040 0.1268010 0.1025664
in kB -5.8043760 -5.4417830 -5.1008885 -0.5357745 0.2031577 0.1643296
external PRESSURE = -5.4490158 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
-----------------------------------------------------------------------------------------------
-.296E+02 0.173E+03 0.569E+02 0.308E+02 -.190E+03 -.648E+02 -.119E+01 0.167E+02 0.783E+01 -.230E-03 -.567E-03 0.196E-03
-.554E+02 -.381E+02 0.140E+03 0.509E+02 0.333E+02 -.156E+03 0.455E+01 0.492E+01 0.164E+02 0.432E-03 0.610E-04 -.887E-03
0.126E+02 0.511E+02 -.126E+03 0.796E+00 -.521E+02 0.135E+03 -.134E+02 0.985E+00 -.873E+01 0.138E-04 -.193E-03 0.397E-03
0.105E+03 -.164E+03 0.186E+02 -.139E+03 0.173E+03 -.312E+02 0.341E+02 -.907E+01 0.125E+02 -.118E-02 0.798E-03 0.355E-03
0.112E+03 0.133E+03 -.432E+00 -.115E+03 -.135E+03 0.150E+00 0.269E+01 0.215E+01 0.254E+00 -.405E-03 -.307E-03 0.405E-03
-.158E+03 0.652E+02 0.165E+02 0.161E+03 -.661E+02 -.159E+02 -.375E+01 0.898E+00 -.644E+00 0.143E-03 0.679E-03 -.422E-03
0.829E+02 -.264E+02 -.144E+03 -.841E+02 0.276E+02 0.147E+03 0.115E+01 -.122E+01 -.287E+01 -.211E-03 0.873E-03 -.286E-03
-.207E+02 -.144E+03 0.402E+02 0.199E+02 0.147E+03 -.403E+02 0.917E+00 -.310E+01 0.136E+00 0.167E-03 -.525E-03 -.289E-03
0.988E+01 0.434E+02 -.240E+02 -.995E+01 -.460E+02 0.257E+02 0.593E-01 0.268E+01 -.167E+01 -.778E-04 -.141E-03 0.949E-04
0.439E+02 0.129E+02 0.280E+02 -.463E+02 -.127E+02 -.299E+02 0.243E+01 -.187E+00 0.197E+01 -.994E-04 -.501E-04 0.452E-04
-.328E+02 0.290E+02 0.316E+02 0.343E+02 -.309E+02 -.339E+02 -.153E+01 0.178E+01 0.221E+01 0.780E-04 -.742E-04 -.137E-03
-.417E+02 -.546E-01 -.311E+02 0.435E+02 0.670E+00 0.336E+02 -.181E+01 -.629E+00 -.249E+01 0.106E-03 0.317E-04 0.117E-03
0.478E+02 0.257E+01 -.193E+02 -.509E+02 -.299E+01 0.197E+02 0.311E+01 0.447E+00 -.421E+00 -.830E-04 0.492E-04 0.315E-04
-.118E+02 -.114E+02 -.464E+02 0.133E+02 0.120E+02 0.492E+02 -.158E+01 -.536E+00 -.270E+01 0.124E-04 0.792E-04 0.939E-04
0.299E+02 -.232E+02 0.229E+02 -.330E+02 0.239E+02 -.238E+02 0.299E+01 -.686E+00 0.816E+00 -.614E-04 0.471E-04 -.666E-04
-.263E+02 -.269E+02 0.261E+02 0.282E+02 0.282E+02 -.280E+02 -.204E+01 -.140E+01 0.189E+01 0.550E-04 0.616E-04 -.111E-03
-.190E+02 -.285E+02 -.247E+02 0.196E+02 0.294E+02 0.274E+02 -.556E+00 -.963E+00 -.274E+01 0.229E-04 0.894E-04 0.107E-03
-.684E+02 -.578E+02 0.116E+02 0.751E+02 0.611E+02 -.132E+02 -.702E+01 -.349E+01 0.172E+01 -.703E-03 -.177E-03 0.208E-03
-----------------------------------------------------------------------------------------------
-.191E+02 -.930E+01 -.234E+02 -.711E-13 -.426E-13 0.639E-13 0.191E+02 0.930E+01 0.234E+02 -.202E-02 0.735E-03 -.149E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65692 2.50253 4.76392 0.041835 0.037600 -0.030368
5.55300 4.76209 3.56299 0.021651 0.046310 0.017928
3.27015 3.78486 6.68067 -0.021707 -0.052144 -0.016840
2.67453 6.43330 6.28061 0.255552 0.123388 -0.080307
3.27374 2.50935 5.64917 -0.045504 -0.051453 -0.029055
5.97910 3.34622 4.27752 -0.029192 0.024250 0.012751
2.57551 5.14092 7.30619 0.016997 0.020699 -0.072568
5.36237 6.39548 3.65876 0.079916 -0.067409 0.004170
3.24429 1.24413 6.43869 -0.007494 0.078459 -0.031281
2.11115 2.60117 4.71418 0.055244 -0.003389 0.056478
6.68398 2.52508 3.26317 -0.005142 -0.030309 0.003728
6.83596 3.64803 5.45887 0.009216 -0.013827 0.016615
1.11448 4.92418 7.50336 0.082088 0.027371 -0.011780
3.31121 5.39778 8.57044 -0.016262 0.040848 0.081326
3.96631 6.72732 3.27595 -0.049131 0.067934 -0.046556
6.33930 7.06905 2.75054 -0.058283 -0.026376 0.050191
5.60265 6.87670 5.06537 -0.023198 -0.037466 -0.053361
3.54620 6.83699 6.09017 -0.306585 -0.184487 0.128931
-----------------------------------------------------------------------------------
total drift: 0.003309 0.003492 0.023655
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4298736587 eV
energy without entropy= -90.4462588728 energy(sigma->0) = -90.43533540
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.975 0.005 4.216
2 1.233 2.975 0.005 4.213
3 1.235 2.976 0.005 4.216
4 1.245 2.941 0.010 4.196
5 0.670 0.954 0.307 1.931
6 0.671 0.957 0.308 1.935
7 0.674 0.959 0.300 1.933
8 0.687 0.976 0.204 1.866
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.14 26.03
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.843
User time (sec): 159.047
System time (sec): 0.796
Elapsed time (sec): 159.998
Maximum memory used (kb): 890364.
Average memory used (kb): N/A
Minor page faults: 149960
Major page faults: 0
Voluntary context switches: 3191