iterations/neb0_image02_iter64_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 2024.09.29 23:27:50
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 0.236 0.476- 5 1.64 6 1.65
2 0.544 0.475 0.374- 6 1.64 8 1.64
3 0.332 0.376 0.661- 7 1.64 5 1.64
4 0.281 0.635 0.600- 18 0.97 7 1.65
5 0.330 0.244 0.563- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.596 0.331 0.432- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.267 0.517 0.715- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.529 0.638 0.380- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.323 0.123 0.649- 5 1.49
10 0.213 0.252 0.471- 5 1.49
11 0.666 0.260 0.322- 6 1.48
12 0.683 0.355 0.550- 6 1.49
13 0.121 0.497 0.737- 7 1.49
14 0.340 0.556 0.839- 7 1.49
15 0.387 0.677 0.357- 8 1.49
16 0.615 0.698 0.275- 8 1.49
17 0.576 0.691 0.513- 8 1.50
18 0.339 0.711 0.616- 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)
0.468319340 0.236280100 0.475584210
0.543741480 0.474700400 0.374336150
0.331984170 0.376067150 0.661439060
0.280918020 0.635164380 0.600346720
0.329638660 0.244105020 0.563455810
0.595806240 0.330652670 0.431804570
0.266834220 0.517179010 0.714887090
0.528691860 0.638249900 0.380285830
0.323046180 0.122675520 0.649271590
0.213001170 0.252159280 0.470840500
0.666392300 0.260243860 0.321942350
0.682800190 0.354605380 0.550427710
0.121257560 0.497128800 0.737203870
0.340428270 0.555843150 0.838626480
0.387022520 0.677105370 0.357471870
0.614820560 0.698073320 0.274505240
0.576483930 0.691083600 0.512543950
0.338899470 0.711201040 0.616085010
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)
0.46831934 0.23628010 0.47558421
0.54374148 0.47470040 0.37433615
0.33198417 0.37606715 0.66143906
0.28091802 0.63516438 0.60034672
0.32963866 0.24410502 0.56345581
0.59580624 0.33065267 0.43180457
0.26683422 0.51717901 0.71488709
0.52869186 0.63824990 0.38028583
0.32304618 0.12267552 0.64927159
0.21300117 0.25215928 0.47084050
0.66639230 0.26024386 0.32194235
0.68280019 0.35460538 0.55042771
0.12125756 0.49712880 0.73720387
0.34042827 0.55584315 0.83862648
0.38702252 0.67710537 0.35747187
0.61482056 0.69807332 0.27450524
0.57648393 0.69108360 0.51254395
0.33889947 0.71120104 0.61608501
position of ions in cartesian coordinates (Angst):
4.68319340 2.36280100 4.75584210
5.43741480 4.74700400 3.74336150
3.31984170 3.76067150 6.61439060
2.80918020 6.35164380 6.00346720
3.29638660 2.44105020 5.63455810
5.95806240 3.30652670 4.31804570
2.66834220 5.17179010 7.14887090
5.28691860 6.38249900 3.80285830
3.23046180 1.22675520 6.49271590
2.13001170 2.52159280 4.70840500
6.66392300 2.60243860 3.21942350
6.82800190 3.54605380 5.50427710
1.21257560 4.97128800 7.37203870
3.40428270 5.55843150 8.38626480
3.87022520 6.77105370 3.57471870
6.14820560 6.98073320 2.74505240
5.76483930 6.91083600 5.12543950
3.38899470 7.11201040 6.16085010
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4063 (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) : 0.3681529E+03 (-0.1429624E+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 = 911.06899491
-Hartree energ DENC = -2705.18519589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92428658
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00417731
eigenvalues EBANDS = -270.37584019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.15288609 eV
energy without entropy = 368.15706341 energy(sigma->0) = 368.15427853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3635013E+03 (-0.3487257E+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 = 911.06899491
-Hartree energ DENC = -2705.18519589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92428658
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00428235
eigenvalues EBANDS = -633.88559693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.65158902 eV
energy without entropy = 4.64730667 energy(sigma->0) = 4.65016157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003523E+03 (-0.1000183E+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 = 911.06899491
-Hartree energ DENC = -2705.18519589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92428658
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01854211
eigenvalues EBANDS = -734.25218329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.70073758 eV
energy without entropy = -95.71927969 energy(sigma->0) = -95.70691829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4474129E+01 (-0.4464003E+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 = 911.06899491
-Hartree energ DENC = -2705.18519589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92428658
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02620830
eigenvalues EBANDS = -738.73397840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17486650 eV
energy without entropy = -100.20107480 energy(sigma->0) = -100.18360260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8679367E-01 (-0.8675057E-01)
number of electron 49.9999928 magnetization
augmentation part 2.6733037 magnetization
Broyden mixing:
rms(total) = 0.22237E+01 rms(broyden)= 0.22226E+01
rms(prec ) = 0.27340E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.06899491
-Hartree energ DENC = -2705.18519589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92428658
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02575140
eigenvalues EBANDS = -738.82031516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26166017 eV
energy without entropy = -100.28741157 energy(sigma->0) = -100.27024397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8610644E+01 (-0.3099848E+01)
number of electron 49.9999941 magnetization
augmentation part 2.1120706 magnetization
Broyden mixing:
rms(total) = 0.11695E+01 rms(broyden)= 0.11691E+01
rms(prec ) = 0.13036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1688
1.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.06899491
-Hartree energ DENC = -2808.23232839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66465875
PAW double counting = 3106.68797416 -3045.10394073
entropy T*S EENTRO = 0.01960922
eigenvalues EBANDS = -632.39113554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65101645 eV
energy without entropy = -91.67062566 energy(sigma->0) = -91.65755285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8236493E+00 (-0.1823876E+00)
number of electron 49.9999942 magnetization
augmentation part 2.0243121 magnetization
Broyden mixing:
rms(total) = 0.48342E+00 rms(broyden)= 0.48335E+00
rms(prec ) = 0.59107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2606
1.1386 1.3825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.06899491
-Hartree energ DENC = -2834.61072285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75467285
PAW double counting = 4736.60624347 -4675.13956827
entropy T*S EENTRO = 0.01884931
eigenvalues EBANDS = -607.16098771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82736710 eV
energy without entropy = -90.84621641 energy(sigma->0) = -90.83365020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3875728E+00 (-0.5587432E-01)
number of electron 49.9999942 magnetization
augmentation part 2.0472400 magnetization
Broyden mixing:
rms(total) = 0.16897E+00 rms(broyden)= 0.16896E+00
rms(prec ) = 0.23135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.2047 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.06899491
-Hartree energ DENC = -2849.74048528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99012006
PAW double counting = 5446.33135981 -5384.86750346
entropy T*S EENTRO = 0.01814708
eigenvalues EBANDS = -592.87557856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43979425 eV
energy without entropy = -90.45794133 energy(sigma->0) = -90.44584328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9028108E-01 (-0.1403979E-01)
number of electron 49.9999941 magnetization
augmentation part 2.0507585 magnetization
Broyden mixing:
rms(total) = 0.43428E-01 rms(broyden)= 0.43404E-01
rms(prec ) = 0.87336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5089
2.3635 1.1089 1.1089 1.4543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.06899491
-Hartree energ DENC = -2866.04081608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02956303
PAW double counting = 5756.01459135 -5694.60658756
entropy T*S EENTRO = 0.01804771
eigenvalues EBANDS = -577.46845772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34951317 eV
energy without entropy = -90.36756088 energy(sigma->0) = -90.35552907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.6496032E-02 (-0.4602441E-02)
number of electron 49.9999942 magnetization
augmentation part 2.0399010 magnetization
Broyden mixing:
rms(total) = 0.31868E-01 rms(broyden)= 0.31855E-01
rms(prec ) = 0.55080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5435
2.2895 2.2895 0.9067 1.1160 1.1160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.06899491
-Hartree energ DENC = -2874.89558995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39621620
PAW double counting = 5789.30633511 -5727.91208949
entropy T*S EENTRO = 0.01776322
eigenvalues EBANDS = -568.95979833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34301714 eV
energy without entropy = -90.36078036 energy(sigma->0) = -90.34893821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3673507E-02 (-0.7164015E-03)
number of electron 49.9999942 magnetization
augmentation part 2.0419388 magnetization
Broyden mixing:
rms(total) = 0.15015E-01 rms(broyden)= 0.15013E-01
rms(prec ) = 0.33645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5496
2.6985 1.9684 1.0619 1.1222 1.2233 1.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.06899491
-Hartree energ DENC = -2876.25960069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36136593
PAW double counting = 5738.57709318 -5677.15045813
entropy T*S EENTRO = 0.01769084
eigenvalues EBANDS = -567.59692788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34669065 eV
energy without entropy = -90.36438148 energy(sigma->0) = -90.35258759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3362200E-02 (-0.6843813E-03)
number of electron 49.9999942 magnetization
augmentation part 2.0460566 magnetization
Broyden mixing:
rms(total) = 0.12648E-01 rms(broyden)= 0.12638E-01
rms(prec ) = 0.23214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5317
2.7068 2.5822 0.9542 1.1406 1.1406 1.0986 1.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.06899491
-Hartree energ DENC = -2878.68746262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42968054
PAW double counting = 5735.63687275 -5674.19705351
entropy T*S EENTRO = 0.01773407
eigenvalues EBANDS = -565.25397019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35005285 eV
energy without entropy = -90.36778692 energy(sigma->0) = -90.35596421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2848983E-02 (-0.1253365E-03)
number of electron 49.9999942 magnetization
augmentation part 2.0455661 magnetization
Broyden mixing:
rms(total) = 0.79757E-02 rms(broyden)= 0.79749E-02
rms(prec ) = 0.15165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6819
3.5232 2.5076 2.1314 0.9302 1.0892 1.0892 1.0922 1.0922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.06899491
-Hartree energ DENC = -2879.48820820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40854904
PAW double counting = 5714.85714129 -5653.41252758
entropy T*S EENTRO = 0.01764318
eigenvalues EBANDS = -564.43964567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35290183 eV
energy without entropy = -90.37054501 energy(sigma->0) = -90.35878289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3065664E-02 (-0.1487709E-03)
number of electron 49.9999942 magnetization
augmentation part 2.0439828 magnetization
Broyden mixing:
rms(total) = 0.56426E-02 rms(broyden)= 0.56392E-02
rms(prec ) = 0.91835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7303
4.4094 2.4469 2.4469 1.1486 1.1486 1.0565 0.8857 1.0151 1.0151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.06899491
-Hartree energ DENC = -2881.03503192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44883175
PAW double counting = 5728.32059073 -5666.87716254
entropy T*S EENTRO = 0.01755077
eigenvalues EBANDS = -562.93489239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35596749 eV
energy without entropy = -90.37351826 energy(sigma->0) = -90.36181775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2509107E-02 (-0.4913388E-04)
number of electron 49.9999942 magnetization
augmentation part 2.0429536 magnetization
Broyden mixing:
rms(total) = 0.41633E-02 rms(broyden)= 0.41617E-02
rms(prec ) = 0.61341E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7785
5.2435 2.6974 2.2346 1.4828 1.0656 1.0656 1.0924 1.0924 0.9052 0.9052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.06899491
-Hartree energ DENC = -2881.54779196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46075161
PAW double counting = 5732.58813533 -5671.14798439
entropy T*S EENTRO = 0.01756040
eigenvalues EBANDS = -562.43329370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35847660 eV
energy without entropy = -90.37603700 energy(sigma->0) = -90.36433007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1191342E-02 (-0.5457571E-04)
number of electron 49.9999942 magnetization
augmentation part 2.0445983 magnetization
Broyden mixing:
rms(total) = 0.32888E-02 rms(broyden)= 0.32856E-02
rms(prec ) = 0.46550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8391
5.6977 2.7828 2.6812 1.7207 1.0213 1.0213 1.1562 1.1562 1.1573 0.9515
0.8837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.06899491
-Hartree energ DENC = -2881.43384163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44500792
PAW double counting = 5726.21199540 -5664.76775904
entropy T*S EENTRO = 0.01756030
eigenvalues EBANDS = -562.53677700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35966794 eV
energy without entropy = -90.37722824 energy(sigma->0) = -90.36552138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.8969201E-03 (-0.1923266E-04)
number of electron 49.9999942 magnetization
augmentation part 2.0446128 magnetization
Broyden mixing:
rms(total) = 0.16051E-02 rms(broyden)= 0.16042E-02
rms(prec ) = 0.21758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8335
6.3404 3.0064 2.5083 2.0115 1.0071 1.0071 1.1336 1.1336 1.0609 0.9727
0.9727 0.8476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.06899491
-Hartree energ DENC = -2881.53646599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44677219
PAW double counting = 5728.98304386 -5667.53924400
entropy T*S EENTRO = 0.01753590
eigenvalues EBANDS = -562.43635292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36056486 eV
energy without entropy = -90.37810076 energy(sigma->0) = -90.36641016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1743595E-03 (-0.3464816E-05)
number of electron 49.9999942 magnetization
augmentation part 2.0445337 magnetization
Broyden mixing:
rms(total) = 0.10431E-02 rms(broyden)= 0.10428E-02
rms(prec ) = 0.14497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9297
6.7181 3.6014 2.6649 2.3228 1.6286 1.1299 1.1299 1.0769 1.0769 0.8968
0.8968 0.9719 0.9719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.06899491
-Hartree energ DENC = -2881.50349818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44454414
PAW double counting = 5728.60013590 -5667.15614206
entropy T*S EENTRO = 0.01753550
eigenvalues EBANDS = -562.46746062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36073922 eV
energy without entropy = -90.37827472 energy(sigma->0) = -90.36658439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 558
total energy-change (2. order) :-0.2420426E-03 (-0.3986212E-05)
number of electron 49.9999942 magnetization
augmentation part 2.0442614 magnetization
Broyden mixing:
rms(total) = 0.59568E-03 rms(broyden)= 0.59520E-03
rms(prec ) = 0.80741E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9222
7.3381 3.9980 2.6375 2.2772 1.6645 0.9849 0.9849 1.1052 1.1052 1.0597
1.0597 0.9644 0.8657 0.8657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.06899491
-Hartree energ DENC = -2881.50500127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44472377
PAW double counting = 5729.83257481 -5668.38885558
entropy T*S EENTRO = 0.01752238
eigenvalues EBANDS = -562.46609148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36098127 eV
energy without entropy = -90.37850365 energy(sigma->0) = -90.36682206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3496763E-04 (-0.3128490E-06)
number of electron 49.9999942 magnetization
augmentation part 2.0442120 magnetization
Broyden mixing:
rms(total) = 0.44362E-03 rms(broyden)= 0.44356E-03
rms(prec ) = 0.59619E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9677
7.5609 4.1866 2.6626 2.1969 2.1969 0.9973 0.9973 1.1865 1.1865 1.2464
1.2464 1.0028 1.0028 0.9226 0.9226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.06899491
-Hartree energ DENC = -2881.49620426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44447592
PAW double counting = 5729.75352656 -5668.30990769
entropy T*S EENTRO = 0.01752750
eigenvalues EBANDS = -562.47458037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36101623 eV
energy without entropy = -90.37854374 energy(sigma->0) = -90.36685874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.5578358E-04 (-0.1336193E-05)
number of electron 49.9999942 magnetization
augmentation part 2.0442472 magnetization
Broyden mixing:
rms(total) = 0.30621E-03 rms(broyden)= 0.30581E-03
rms(prec ) = 0.40218E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9538
7.6917 4.5503 2.5715 2.5715 2.1644 1.6617 0.9968 0.9968 1.1159 1.1159
1.1013 1.1013 0.9522 0.9522 0.8588 0.8588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.06899491
-Hartree energ DENC = -2881.48224870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44402729
PAW double counting = 5729.13741767 -5667.69374678
entropy T*S EENTRO = 0.01753701
eigenvalues EBANDS = -562.48820462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36107202 eV
energy without entropy = -90.37860903 energy(sigma->0) = -90.36691769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.9792350E-05 (-0.2965685E-06)
number of electron 49.9999942 magnetization
augmentation part 2.0442472 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.06899491
-Hartree energ DENC = -2881.47484605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44358424
PAW double counting = 5728.98076851 -5667.53703658
entropy T*S EENTRO = 0.01753223
eigenvalues EBANDS = -562.49523027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36108181 eV
energy without entropy = -90.37861404 energy(sigma->0) = -90.36692589
--------------------------------------------------------------------------------------------------------
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 -79.6566 2 -79.6352 3 -79.6755 4 -79.6795 5 -93.1378
6 -93.0665 7 -93.0210 8 -92.6792 9 -39.6855 10 -39.6565
11 -39.6302 12 -39.6108 13 -39.5837 14 -39.6776 15 -39.6067
16 -39.5520 17 -39.6846 18 -44.0492
E-fermi : -5.7479 XC(G=0): -2.6431 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2458 2.00000
2 -24.0174 2.00000
3 -23.6473 2.00000
4 -23.3289 2.00000
5 -14.0530 2.00000
6 -13.4398 2.00000
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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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-16.753 20.556 0.061 0.027 -0.007 -0.077 -0.034 0.009
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-0.021 0.027 0.012 -10.246 0.060 -0.015 12.656 -0.081
0.006 -0.007 -0.037 0.060 -10.337 0.049 -0.081 12.777
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total augmentation occupancy for first ion, spin component: 1
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0.167 0.155 2.274 -0.023 0.073 0.285 -0.016 0.051
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-0.008 -0.004 0.051 -0.083 0.407 0.014 -0.023 0.076
------------------------ 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 -29.03503 1072.10936 -132.00743 -53.99910 -39.76344 -589.01841
Hartree 732.65552 1463.04766 685.78690 -59.01498 -28.44880 -434.61087
E(xc) -204.35457 -203.39789 -204.46325 0.10456 0.02333 -0.26184
Local -1289.48282 -3079.20234 -1149.61093 121.87917 69.65821 1015.45052
n-local 17.21689 16.44565 15.70083 0.30060 -0.43387 -0.22127
augment 7.56471 5.99801 8.24007 -0.65123 -0.05138 0.23826
Kinetic 754.92873 714.61754 766.13472 -8.47409 -1.35269 7.94127
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9735147 -2.8489626 -2.6860274 0.1449215 -0.3686490 -0.4823281
in kB -4.7640978 -4.5645432 -4.3034923 0.2321900 -0.5906411 -0.7727752
external PRESSURE = -4.5440444 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
-----------------------------------------------------------------------------------------------
-.361E+02 0.190E+03 0.620E+02 0.385E+02 -.210E+03 -.708E+02 -.243E+01 0.195E+02 0.876E+01 0.284E-03 -.469E-03 0.427E-03
-.538E+02 -.427E+02 0.135E+03 0.465E+02 0.386E+02 -.149E+03 0.717E+01 0.405E+01 0.130E+02 0.616E-03 0.626E-03 0.887E-03
0.185E+02 0.531E+02 -.139E+03 -.542E+01 -.548E+02 0.148E+03 -.131E+02 0.175E+01 -.903E+01 -.150E-05 -.277E-03 0.312E-03
0.102E+03 -.142E+03 0.409E+02 -.124E+03 0.134E+03 -.700E+02 0.219E+02 0.819E+01 0.290E+02 -.798E-03 0.275E-03 -.578E-03
0.116E+03 0.135E+03 -.555E+01 -.119E+03 -.137E+03 0.536E+01 0.269E+01 0.217E+01 0.250E+00 -.662E-03 -.227E-03 0.563E-03
-.165E+03 0.633E+02 0.237E+02 0.169E+03 -.639E+02 -.234E+02 -.356E+01 0.603E+00 -.311E+00 0.119E-02 -.116E-02 0.562E-03
0.843E+02 -.365E+02 -.150E+03 -.860E+02 0.382E+02 0.152E+03 0.165E+01 -.176E+01 -.280E+01 -.656E-04 0.700E-03 -.663E-03
-.280E+02 -.145E+03 0.464E+02 0.278E+02 0.148E+03 -.468E+02 0.328E+00 -.358E+01 0.425E+00 -.113E-03 0.189E-02 0.192E-03
0.112E+02 0.423E+02 -.266E+02 -.113E+02 -.448E+02 0.284E+02 0.139E+00 0.257E+01 -.184E+01 -.672E-04 -.688E-04 0.265E-04
0.447E+02 0.136E+02 0.276E+02 -.471E+02 -.135E+02 -.296E+02 0.246E+01 -.171E+00 0.196E+01 -.625E-04 -.525E-04 0.825E-04
-.334E+02 0.257E+02 0.348E+02 0.349E+02 -.272E+02 -.372E+02 -.152E+01 0.152E+01 0.239E+01 0.108E-03 -.146E-03 0.396E-05
-.430E+02 0.151E+01 -.310E+02 0.449E+02 -.103E+01 0.335E+02 -.183E+01 -.508E+00 -.251E+01 0.919E-04 -.672E-04 0.530E-04
0.485E+02 0.857E+00 -.205E+02 -.516E+02 -.130E+01 0.210E+02 0.312E+01 0.404E+00 -.469E+00 -.250E-04 0.106E-04 -.188E-04
-.119E+02 -.150E+02 -.469E+02 0.134E+02 0.158E+02 0.495E+02 -.155E+01 -.793E+00 -.262E+01 0.175E-05 0.414E-04 0.218E-04
0.284E+02 -.254E+02 0.243E+02 -.314E+02 0.262E+02 -.248E+02 0.305E+01 -.799E+00 0.458E+00 0.324E-04 0.161E-03 0.754E-04
-.245E+02 -.258E+02 0.307E+02 0.263E+02 0.271E+02 -.330E+02 -.180E+01 -.125E+01 0.221E+01 -.157E-04 0.163E-03 0.291E-04
-.249E+02 -.289E+02 -.242E+02 0.258E+02 0.299E+02 0.268E+02 -.101E+01 -.106E+01 -.262E+01 -.544E-04 0.118E-03 -.444E-04
-.440E+02 -.882E+02 -.184E+02 0.490E+02 0.948E+02 0.195E+02 -.491E+01 -.665E+01 -.114E+01 -.530E-03 -.576E-03 -.170E-03
-----------------------------------------------------------------------------------------------
-.108E+02 -.242E+02 -.352E+02 0.213E-13 0.426E-13 0.355E-14 0.108E+02 0.242E+02 0.352E+02 -.656E-04 0.949E-03 0.176E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68319 2.36280 4.75584 -0.032739 0.013685 0.034988
5.43741 4.74700 3.74336 -0.045176 -0.026529 -0.017873
3.31984 3.76067 6.61439 -0.001270 -0.024773 -0.009312
2.80918 6.35164 6.00347 -0.074233 0.089213 -0.002210
3.29639 2.44105 5.63456 -0.027834 0.062195 0.062472
5.95806 3.30653 4.31805 -0.031577 0.049894 -0.021829
2.66834 5.17179 7.14887 -0.026613 -0.068767 0.060763
5.28692 6.38250 3.80286 0.130477 0.122751 -0.030835
3.23046 1.22676 6.49272 0.009472 -0.007334 -0.031171
2.13001 2.52159 4.70841 0.037896 -0.014734 0.005337
6.66392 2.60244 3.21942 0.030854 -0.043820 0.018591
6.82800 3.54605 5.50428 0.025583 -0.028829 0.000577
1.21258 4.97129 7.37204 0.002169 -0.042179 0.035212
3.40428 5.55843 8.38626 -0.031615 -0.003103 -0.004072
3.87023 6.77105 3.57472 0.030833 0.003607 -0.043924
6.14821 6.98073 2.74505 0.034136 0.012203 -0.054018
5.76484 6.91084 5.12544 -0.083651 -0.040271 -0.030107
3.38899 7.11201 6.16085 0.053289 -0.053210 0.027411
-----------------------------------------------------------------------------------
total drift: -0.008964 -0.014658 0.008292
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3610818099 eV
energy without entropy= -90.3786140382 energy(sigma->0) = -90.36692589
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.970 0.005 4.213
2 1.232 2.982 0.005 4.218
3 1.234 2.977 0.004 4.216
4 1.244 2.952 0.010 4.206
5 0.671 0.955 0.305 1.931
6 0.671 0.958 0.309 1.939
7 0.673 0.962 0.302 1.937
8 0.687 0.978 0.206 1.871
9 0.152 0.001 0.000 0.153
10 0.152 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 0.153
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.06
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 160.743
User time (sec): 159.876
System time (sec): 0.868
Elapsed time (sec): 161.013
Maximum memory used (kb): 890640.
Average memory used (kb): N/A
Minor page faults: 168144
Major page faults: 0
Voluntary context switches: 4733