iterations/neb0_image04_iter284_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 09:45:41
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 0.468 0.260 0.491- 5 1.64 6 1.64
2 0.565 0.506 0.436- 6 1.64 8 1.65
3 0.280 0.353 0.666- 5 1.64 7 1.64
4 0.208 0.576 0.551- 18 0.97 7 1.65
5 0.326 0.231 0.566- 10 1.48 9 1.49 3 1.64 1 1.64
6 0.602 0.347 0.450- 11 1.50 12 1.50 2 1.64 1 1.64
7 0.232 0.506 0.698- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.590 0.665 0.405- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.345 0.111 0.652- 5 1.49
10 0.225 0.211 0.460- 5 1.48
11 0.651 0.297 0.318- 6 1.50
12 0.705 0.329 0.558- 6 1.50
13 0.108 0.500 0.781- 7 1.50
14 0.342 0.575 0.772- 7 1.49
15 0.471 0.743 0.452- 8 1.49
16 0.606 0.684 0.257- 8 1.49
17 0.713 0.712 0.477- 8 1.50
18 0.175 0.667 0.542- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.468481840 0.260358260 0.491145810
0.565212240 0.505700880 0.436342920
0.279797460 0.352724950 0.665775810
0.207536410 0.576041230 0.550628720
0.325619910 0.231280090 0.566268850
0.601783870 0.346785940 0.450028950
0.232296220 0.506197080 0.698248870
0.589854540 0.665253640 0.404782690
0.344559940 0.110721910 0.651652880
0.224596320 0.211471670 0.459565660
0.651211270 0.296555060 0.318064240
0.704601960 0.329084460 0.557595720
0.107759640 0.500184430 0.780962140
0.341973690 0.575247170 0.771706910
0.470975950 0.742501000 0.451615720
0.605944740 0.683681610 0.257344660
0.712602270 0.711735000 0.476902190
0.175277660 0.666993390 0.542425620
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)
0.46848184 0.26035826 0.49114581
0.56521224 0.50570088 0.43634292
0.27979746 0.35272495 0.66577581
0.20753641 0.57604123 0.55062872
0.32561991 0.23128009 0.56626885
0.60178387 0.34678594 0.45002895
0.23229622 0.50619708 0.69824887
0.58985454 0.66525364 0.40478269
0.34455994 0.11072191 0.65165288
0.22459632 0.21147167 0.45956566
0.65121127 0.29655506 0.31806424
0.70460196 0.32908446 0.55759572
0.10775964 0.50018443 0.78096214
0.34197369 0.57524717 0.77170691
0.47097595 0.74250100 0.45161572
0.60594474 0.68368161 0.25734466
0.71260227 0.71173500 0.47690219
0.17527766 0.66699339 0.54242562
position of ions in cartesian coordinates (Angst):
4.68481840 2.60358260 4.91145810
5.65212240 5.05700880 4.36342920
2.79797460 3.52724950 6.65775810
2.07536410 5.76041230 5.50628720
3.25619910 2.31280090 5.66268850
6.01783870 3.46785940 4.50028950
2.32296220 5.06197080 6.98248870
5.89854540 6.65253640 4.04782690
3.44559940 1.10721910 6.51652880
2.24596320 2.11471670 4.59565660
6.51211270 2.96555060 3.18064240
7.04601960 3.29084460 5.57595720
1.07759640 5.00184430 7.80962140
3.41973690 5.75247170 7.71706910
4.70975950 7.42501000 4.51615720
6.05944740 6.83681610 2.57344660
7.12602270 7.11735000 4.76902190
1.75277660 6.66993390 5.42425620
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3652989E+03 (-0.1430310E+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 = 846.55741326
-Hartree energ DENC = -2641.05150561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73006167
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00520086
eigenvalues EBANDS = -272.66710068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.29888749 eV
energy without entropy = 365.29368663 energy(sigma->0) = 365.29715387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3651574E+03 (-0.3542593E+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 = 846.55741326
-Hartree energ DENC = -2641.05150561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73006167
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00346604
eigenvalues EBANDS = -637.82278823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.14146512 eV
energy without entropy = 0.13799907 energy(sigma->0) = 0.14030977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9618226E+02 (-0.9588898E+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 = 846.55741326
-Hartree energ DENC = -2641.05150561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73006167
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02200552
eigenvalues EBANDS = -734.02358829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.04079547 eV
energy without entropy = -96.06280099 energy(sigma->0) = -96.04813064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4305907E+01 (-0.4297730E+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 = 846.55741326
-Hartree energ DENC = -2641.05150561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73006167
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02696729
eigenvalues EBANDS = -738.33445676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34670216 eV
energy without entropy = -100.37366945 energy(sigma->0) = -100.35569126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8503722E-01 (-0.8501067E-01)
number of electron 50.0000030 magnetization
augmentation part 2.6905334 magnetization
Broyden mixing:
rms(total) = 0.22319E+01 rms(broyden)= 0.22308E+01
rms(prec ) = 0.27471E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.55741326
-Hartree energ DENC = -2641.05150561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73006167
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02675567
eigenvalues EBANDS = -738.41928235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.43173937 eV
energy without entropy = -100.45849504 energy(sigma->0) = -100.44065793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) : 0.8756306E+01 (-0.3162126E+01)
number of electron 50.0000025 magnetization
augmentation part 2.1263259 magnetization
Broyden mixing:
rms(total) = 0.11685E+01 rms(broyden)= 0.11681E+01
rms(prec ) = 0.13057E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1649
1.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.55741326
-Hartree energ DENC = -2745.71217120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.52237978
PAW double counting = 3110.05876831 -3048.49813782
entropy T*S EENTRO = 0.02577469
eigenvalues EBANDS = -630.26461171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67543349 eV
energy without entropy = -91.70120818 energy(sigma->0) = -91.68402506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8369467E+00 (-0.1832417E+00)
number of electron 50.0000025 magnetization
augmentation part 2.0398096 magnetization
Broyden mixing:
rms(total) = 0.48505E+00 rms(broyden)= 0.48495E+00
rms(prec ) = 0.59601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2545
1.1279 1.3810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.55741326
-Hartree energ DENC = -2772.31765815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.62134155
PAW double counting = 4729.02192539 -4667.58490455
entropy T*S EENTRO = 0.02466974
eigenvalues EBANDS = -604.79642527
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83848684 eV
energy without entropy = -90.86315658 energy(sigma->0) = -90.84671009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4112430E+00 (-0.5378460E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0595935 magnetization
Broyden mixing:
rms(total) = 0.17781E+00 rms(broyden)= 0.17779E+00
rms(prec ) = 0.24339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4354
2.1535 1.0764 1.0764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.55741326
-Hartree energ DENC = -2787.89671913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88065862
PAW double counting = 5433.89590468 -5372.46716111
entropy T*S EENTRO = 0.02431675
eigenvalues EBANDS = -590.05680805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42724380 eV
energy without entropy = -90.45156055 energy(sigma->0) = -90.43534938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9404130E-01 (-0.1713947E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0674531 magnetization
Broyden mixing:
rms(total) = 0.52742E-01 rms(broyden)= 0.52701E-01
rms(prec ) = 0.10150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3657
2.2539 1.1512 1.1512 0.9062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.55741326
-Hartree energ DENC = -2803.21010665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86872284
PAW double counting = 5759.49152842 -5698.11515130
entropy T*S EENTRO = 0.02548415
eigenvalues EBANDS = -575.58624441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33320250 eV
energy without entropy = -90.35868665 energy(sigma->0) = -90.34169722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1094050E-01 (-0.3579067E-02)
number of electron 50.0000025 magnetization
augmentation part 2.0581700 magnetization
Broyden mixing:
rms(total) = 0.33288E-01 rms(broyden)= 0.33277E-01
rms(prec ) = 0.67513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4032
2.0334 2.0334 1.0646 1.0646 0.8201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.55741326
-Hartree energ DENC = -2809.64681741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15857769
PAW double counting = 5789.70843189 -5728.34997243
entropy T*S EENTRO = 0.02467151
eigenvalues EBANDS = -569.40971771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32226200 eV
energy without entropy = -90.34693351 energy(sigma->0) = -90.33048584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1939052E-02 (-0.7983478E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0555956 magnetization
Broyden mixing:
rms(total) = 0.17758E-01 rms(broyden)= 0.17754E-01
rms(prec ) = 0.42540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4713
2.3886 2.3886 1.1207 1.1207 0.9045 0.9045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.55741326
-Hartree energ DENC = -2813.74423426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26108999
PAW double counting = 5757.89395048 -5696.51343285
entropy T*S EENTRO = 0.02452712
eigenvalues EBANDS = -565.43866599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32420105 eV
energy without entropy = -90.34872817 energy(sigma->0) = -90.33237676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3410304E-02 (-0.3864602E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0580040 magnetization
Broyden mixing:
rms(total) = 0.10541E-01 rms(broyden)= 0.10533E-01
rms(prec ) = 0.24977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4786
2.5791 2.5791 1.1304 1.1304 1.1253 0.9031 0.9031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.55741326
-Hartree energ DENC = -2816.77430339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32737430
PAW double counting = 5727.57640014 -5666.17323615
entropy T*S EENTRO = 0.02479084
eigenvalues EBANDS = -562.50120154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32761136 eV
energy without entropy = -90.35240220 energy(sigma->0) = -90.33587497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3633471E-02 (-0.1062578E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0583636 magnetization
Broyden mixing:
rms(total) = 0.91900E-02 rms(broyden)= 0.91841E-02
rms(prec ) = 0.17848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5433
3.2673 2.4625 1.6237 1.1479 1.1479 1.0549 0.8213 0.8213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.55741326
-Hartree energ DENC = -2818.33006855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34568291
PAW double counting = 5714.35671910 -5652.94541090
entropy T*S EENTRO = 0.02450088
eigenvalues EBANDS = -560.97523271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33124483 eV
energy without entropy = -90.35574571 energy(sigma->0) = -90.33941179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 767
total energy-change (2. order) :-0.3218976E-02 (-0.1373700E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0568627 magnetization
Broyden mixing:
rms(total) = 0.62951E-02 rms(broyden)= 0.62750E-02
rms(prec ) = 0.11727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5802
3.9973 2.5196 2.0780 1.1118 1.1118 0.9745 0.9745 0.7679 0.6860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.55741326
-Hartree energ DENC = -2819.75220679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37296185
PAW double counting = 5719.63426643 -5658.22377078
entropy T*S EENTRO = 0.02492065
eigenvalues EBANDS = -559.58319962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33446381 eV
energy without entropy = -90.35938446 energy(sigma->0) = -90.34277069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1655129E-02 (-0.2958137E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0568182 magnetization
Broyden mixing:
rms(total) = 0.36657E-02 rms(broyden)= 0.36605E-02
rms(prec ) = 0.69404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7020
4.9332 2.5460 2.3819 1.1340 1.1340 1.2098 1.2098 1.0119 0.7654 0.6944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.55741326
-Hartree energ DENC = -2820.02864353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36827650
PAW double counting = 5719.07010378 -5657.65752043
entropy T*S EENTRO = 0.02465891
eigenvalues EBANDS = -559.30555862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33611894 eV
energy without entropy = -90.36077785 energy(sigma->0) = -90.34433857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 646
total energy-change (2. order) :-0.2499025E-02 (-0.8141086E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0577953 magnetization
Broyden mixing:
rms(total) = 0.35709E-02 rms(broyden)= 0.35681E-02
rms(prec ) = 0.52666E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7644
5.8483 2.6911 2.3171 1.8203 1.0419 1.0419 1.1174 1.1174 0.9554 0.7575
0.6994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.55741326
-Hartree energ DENC = -2820.24166346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36311865
PAW double counting = 5719.95963194 -5658.54674190
entropy T*S EENTRO = 0.02468426
eigenvalues EBANDS = -559.09021192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33861796 eV
energy without entropy = -90.36330222 energy(sigma->0) = -90.34684605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.8256158E-03 (-0.2284463E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0571955 magnetization
Broyden mixing:
rms(total) = 0.16148E-02 rms(broyden)= 0.16133E-02
rms(prec ) = 0.25924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7599
6.1316 2.9287 2.3351 1.8808 1.0420 1.0420 1.1815 1.1815 1.0462 0.8870
0.7896 0.6725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.55741326
-Hartree energ DENC = -2820.28340503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36157452
PAW double counting = 5721.16552260 -5659.75396507
entropy T*S EENTRO = 0.02464188
eigenvalues EBANDS = -559.04637693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33944358 eV
energy without entropy = -90.36408546 energy(sigma->0) = -90.34765754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.5368336E-03 (-0.1174231E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0573611 magnetization
Broyden mixing:
rms(total) = 0.10555E-02 rms(broyden)= 0.10544E-02
rms(prec ) = 0.16467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8437
6.7246 3.3613 2.5744 2.1275 1.6180 1.0166 1.0166 1.1324 1.1324 0.9142
0.9142 0.7405 0.6953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.55741326
-Hartree energ DENC = -2820.25615932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35799858
PAW double counting = 5720.62851149 -5659.21607798
entropy T*S EENTRO = 0.02464874
eigenvalues EBANDS = -559.07146637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33998041 eV
energy without entropy = -90.36462915 energy(sigma->0) = -90.34819666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 590
total energy-change (2. order) :-0.3141410E-03 (-0.3381916E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0573429 magnetization
Broyden mixing:
rms(total) = 0.72500E-03 rms(broyden)= 0.72398E-03
rms(prec ) = 0.99701E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8841
7.2333 3.8990 2.5566 2.3565 1.5236 1.0389 1.0389 1.1598 1.1598 1.0668
0.9522 0.9522 0.7412 0.6993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.55741326
-Hartree energ DENC = -2820.26820458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35860023
PAW double counting = 5720.71048926 -5659.29839007
entropy T*S EENTRO = 0.02467754
eigenvalues EBANDS = -559.06003138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34029455 eV
energy without entropy = -90.36497209 energy(sigma->0) = -90.34852040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8725191E-04 (-0.1091332E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0572925 magnetization
Broyden mixing:
rms(total) = 0.30136E-03 rms(broyden)= 0.30110E-03
rms(prec ) = 0.43086E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9357
7.3278 4.2728 2.4780 2.3362 2.3362 1.5190 1.0446 1.0446 1.1612 1.1612
1.0147 1.0147 0.8717 0.7630 0.6904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.55741326
-Hartree energ DENC = -2820.25994642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35824144
PAW double counting = 5720.70644304 -5659.29438624
entropy T*S EENTRO = 0.02466950
eigenvalues EBANDS = -559.06796758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34038180 eV
energy without entropy = -90.36505130 energy(sigma->0) = -90.34860497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 446
total energy-change (2. order) :-0.5842541E-04 (-0.1233361E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0573238 magnetization
Broyden mixing:
rms(total) = 0.32611E-03 rms(broyden)= 0.32587E-03
rms(prec ) = 0.41691E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9237
7.6830 4.5570 2.6264 2.6264 2.1800 1.5612 1.0480 1.0480 1.1362 1.1362
0.9770 0.9770 0.8915 0.8915 0.7441 0.6957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.55741326
-Hartree energ DENC = -2820.25731625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35834730
PAW double counting = 5721.03422565 -5659.62205434
entropy T*S EENTRO = 0.02466966
eigenvalues EBANDS = -559.07087671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34044023 eV
energy without entropy = -90.36510989 energy(sigma->0) = -90.34866345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.5197293E-05 (-0.1270842E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0573238 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.55741326
-Hartree energ DENC = -2820.25546023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35827154
PAW double counting = 5720.89467529 -5659.48251107
entropy T*S EENTRO = 0.02466707
eigenvalues EBANDS = -559.07265248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34044542 eV
energy without entropy = -90.36511250 energy(sigma->0) = -90.34866778
--------------------------------------------------------------------------------------------------------
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 -79.6181 2 -79.6209 3 -79.5684 4 -79.5229 5 -93.0431
6 -93.1036 7 -92.9188 8 -92.7371 9 -39.5696 10 -39.6112
11 -39.5786 12 -39.5562 13 -39.4456 14 -39.4235 15 -39.6598
16 -39.6472 17 -39.6704 18 -43.9469
E-fermi : -5.6630 XC(G=0): -2.6834 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1323 2.00000
2 -23.9071 2.00000
3 -23.5581 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.751 20.553 0.036 0.021 -0.005 -0.045 -0.027 0.007
-0.028 0.036 -10.236 0.018 -0.052 12.641 -0.024 0.070
-0.017 0.021 0.018 -10.227 0.056 -0.024 12.630 -0.075
0.004 -0.005 -0.052 0.056 -10.334 0.070 -0.075 12.773
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total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.097 0.057 -0.016 0.039 0.023 -0.006
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0.097 0.091 2.275 -0.041 0.108 0.284 -0.026 0.072
0.057 0.053 -0.041 2.276 -0.109 -0.026 0.276 -0.077
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-0.006 -0.003 0.072 -0.077 0.420 0.021 -0.021 0.080
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 374.80925 933.38255 -461.63642 -73.38013 -129.36444 -476.99035
Hartree 1112.00611 1330.26322 377.99343 -41.24052 -87.50078 -345.08354
E(xc) -204.30813 -203.23379 -204.43529 -0.13234 -0.11000 -0.26942
Local -2077.70510 -2802.57910 -511.34092 105.65917 211.90769 812.29671
n-local 15.41119 15.07110 16.48563 -0.30615 -0.08565 0.35325
augment 8.19682 5.93927 8.16621 0.56292 0.22615 0.31532
Kinetic 760.49432 710.34300 763.56195 8.82170 4.89167 9.56751
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5624843 -3.2807056 -3.6723605 -0.0153475 -0.0353533 0.1894815
in kB -5.7077315 -5.2562722 -5.8837728 -0.0245894 -0.0566422 0.3035830
external PRESSURE = -5.6159255 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
-----------------------------------------------------------------------------------------------
-.460E+02 0.152E+03 0.595E+02 0.477E+02 -.164E+03 -.662E+02 -.154E+01 0.116E+02 0.671E+01 0.250E-03 -.133E-02 -.145E-03
-.454E+02 -.683E+02 0.455E+02 0.331E+02 0.682E+02 -.420E+02 0.124E+02 0.142E-01 -.337E+01 0.602E-03 0.134E-05 0.155E-03
0.600E+02 0.772E+02 -.149E+03 -.598E+02 -.836E+02 0.162E+03 -.244E+00 0.639E+01 -.134E+02 -.669E-04 -.299E-03 0.679E-03
0.906E+02 -.994E+02 0.102E+03 -.816E+02 0.746E+02 -.128E+03 -.904E+01 0.248E+02 0.257E+02 0.201E-03 -.559E-03 0.984E-03
0.790E+02 0.153E+03 0.595E+01 -.810E+02 -.156E+03 -.645E+01 0.218E+01 0.300E+01 0.584E+00 0.574E-03 0.122E-03 0.102E-03
-.149E+03 0.704E+02 0.411E+02 0.153E+03 -.715E+02 -.416E+02 -.375E+01 0.114E+01 0.580E+00 -.594E-04 -.220E-02 0.346E-03
0.518E+02 -.758E+02 -.155E+03 -.521E+02 0.780E+02 0.158E+03 0.335E+00 -.232E+01 -.235E+01 0.198E-03 -.738E-03 0.311E-03
-.449E+02 -.141E+03 0.463E+02 0.454E+02 0.144E+03 -.471E+02 -.539E+00 -.320E+01 0.824E+00 0.147E-03 0.177E-02 -.209E-03
0.138E+01 0.443E+02 -.265E+02 -.102E+01 -.468E+02 0.283E+02 -.423E+00 0.254E+01 -.183E+01 0.652E-04 -.394E-04 0.343E-05
0.367E+02 0.224E+02 0.330E+02 -.390E+02 -.229E+02 -.354E+02 0.216E+01 0.403E+00 0.232E+01 0.800E-04 -.325E-04 0.472E-05
-.256E+02 0.210E+02 0.422E+02 0.266E+02 -.221E+02 -.449E+02 -.103E+01 0.105E+01 0.276E+01 0.263E-05 -.214E-03 0.238E-04
-.405E+02 0.125E+02 -.271E+02 0.426E+02 -.129E+02 0.292E+02 -.212E+01 0.370E+00 -.223E+01 0.124E-04 -.134E-03 0.148E-04
0.374E+02 -.478E+01 -.354E+02 -.400E+02 0.467E+01 0.371E+02 0.259E+01 0.149E+00 -.173E+01 0.140E-04 -.606E-04 0.138E-04
-.223E+02 -.272E+02 -.381E+02 0.246E+02 0.286E+02 0.397E+02 -.233E+01 -.145E+01 -.154E+01 -.115E-04 0.107E-04 0.142E-04
0.164E+02 -.334E+02 -.193E+01 -.189E+02 0.350E+02 0.290E+01 0.248E+01 -.159E+01 -.973E+00 0.498E-04 0.188E-03 0.415E-05
-.894E+01 -.171E+02 0.411E+02 0.930E+01 0.175E+02 -.441E+02 -.317E+00 -.369E+00 0.305E+01 0.534E-05 0.177E-03 -.413E-05
-.323E+02 -.238E+02 -.123E+02 0.347E+02 0.248E+02 0.137E+02 -.251E+01 -.944E+00 -.148E+01 -.932E-04 0.783E-04 -.345E-04
0.406E+02 -.961E+02 0.150E+02 -.434E+02 0.104E+03 -.159E+02 0.277E+01 -.780E+01 0.975E+00 -.545E-04 0.298E-03 0.756E-04
-----------------------------------------------------------------------------------------------
-.101E+01 -.338E+02 -.146E+02 0.284E-13 -.284E-13 0.302E-13 0.103E+01 0.338E+02 0.146E+02 0.192E-02 -.295E-02 0.234E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68482 2.60358 4.91146 0.176610 0.153127 -0.056371
5.65212 5.05701 4.36343 -0.011161 -0.090918 0.066372
2.79797 3.52725 6.65776 0.001917 -0.033861 0.037973
2.07536 5.76041 5.50629 -0.095579 0.027106 -0.083771
3.25620 2.31280 5.66269 0.171459 0.058455 0.077757
6.01784 3.46786 4.50029 -0.018280 -0.028870 0.039686
2.32296 5.06197 6.98249 0.029125 -0.096124 -0.027380
5.89855 6.65254 4.04783 -0.026208 -0.078761 0.000997
3.44560 1.10722 6.51653 -0.061183 -0.009720 -0.048104
2.24596 2.11472 4.59566 -0.125258 -0.045716 -0.021254
6.51211 2.96555 3.18064 -0.066512 0.009259 0.120844
7.04602 3.29084 5.57596 -0.081430 0.025940 -0.104547
1.07760 5.00184 7.80962 0.072369 0.038285 -0.083332
3.41974 5.75247 7.71707 -0.009875 0.008660 0.043631
4.70976 7.42501 4.51616 0.054899 -0.015630 0.001479
6.05945 6.83682 2.57345 0.042361 0.048404 0.039810
7.12602 7.11735 4.76902 -0.057500 0.023356 -0.066606
1.75278 6.66993 5.42426 0.004247 0.007007 0.062815
-----------------------------------------------------------------------------------
total drift: 0.026322 -0.000509 0.004253
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3404454249 eV
energy without entropy= -90.3651124964 energy(sigma->0) = -90.34866778
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.981 0.004 4.218
2 1.230 2.983 0.004 4.217
3 1.232 2.985 0.004 4.221
4 1.243 2.953 0.010 4.206
5 0.670 0.955 0.312 1.937
6 0.666 0.950 0.310 1.925
7 0.672 0.958 0.303 1.933
8 0.686 0.974 0.204 1.864
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.15 15.75 1.15 26.05
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): 157.294
User time (sec): 156.430
System time (sec): 0.864
Elapsed time (sec): 157.542
Maximum memory used (kb): 890972.
Average memory used (kb): N/A
Minor page faults: 111167
Major page faults: 0
Voluntary context switches: 3962