./iterations/neb0_image03_iter270_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 09:06:17
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 0.457 0.266 0.486- 6 1.63 5 1.64
2 0.540 0.494 0.370- 6 1.64 8 1.65
3 0.303 0.358 0.690- 5 1.63 7 1.65
4 0.301 0.625 0.631- 18 0.96 7 1.65
5 0.325 0.241 0.578- 9 1.48 10 1.50 3 1.63 1 1.64
6 0.587 0.349 0.430- 11 1.49 12 1.50 1 1.63 2 1.64
7 0.252 0.507 0.736- 14 1.48 13 1.50 3 1.65 4 1.65
8 0.566 0.657 0.366- 16 1.48 17 1.49 15 1.49 2 1.65
9 0.342 0.112 0.650- 5 1.48
10 0.206 0.238 0.487- 5 1.50
11 0.647 0.269 0.320- 6 1.49
12 0.683 0.370 0.543- 6 1.50
13 0.103 0.501 0.749- 7 1.50
14 0.318 0.543 0.864- 7 1.48
15 0.433 0.720 0.345- 8 1.49
16 0.656 0.691 0.252- 8 1.48
17 0.627 0.704 0.493- 8 1.49
18 0.265 0.628 0.542- 4 0.96
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)
0.457338590 0.266165890 0.485804940
0.540378310 0.493923360 0.369912170
0.303400460 0.358134180 0.689947710
0.301356230 0.625147110 0.630699240
0.324508840 0.240939130 0.578052750
0.586854830 0.348870720 0.430092730
0.251626970 0.507435110 0.735726790
0.566335460 0.656513210 0.365664230
0.341791010 0.112148950 0.649704730
0.206060620 0.237748660 0.486882410
0.647009630 0.269451820 0.319879100
0.682992100 0.369908420 0.542641190
0.102731200 0.500953090 0.749182700
0.317513700 0.542531130 0.863928580
0.432654620 0.719944680 0.345304520
0.655607430 0.691003000 0.252412730
0.627158340 0.703501890 0.493352350
0.264767790 0.628197680 0.541868730
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)
0.45733859 0.26616589 0.48580494
0.54037831 0.49392336 0.36991217
0.30340046 0.35813418 0.68994771
0.30135623 0.62514711 0.63069924
0.32450884 0.24093913 0.57805275
0.58685483 0.34887072 0.43009273
0.25162697 0.50743511 0.73572679
0.56633546 0.65651321 0.36566423
0.34179101 0.11214895 0.64970473
0.20606062 0.23774866 0.48688241
0.64700963 0.26945182 0.31987910
0.68299210 0.36990842 0.54264119
0.10273120 0.50095309 0.74918270
0.31751370 0.54253113 0.86392858
0.43265462 0.71994468 0.34530452
0.65560743 0.69100300 0.25241273
0.62715834 0.70350189 0.49335235
0.26476779 0.62819768 0.54186873
position of ions in cartesian coordinates (Angst):
4.57338590 2.66165890 4.85804940
5.40378310 4.93923360 3.69912170
3.03400460 3.58134180 6.89947710
3.01356230 6.25147110 6.30699240
3.24508840 2.40939130 5.78052750
5.86854830 3.48870720 4.30092730
2.51626970 5.07435110 7.35726790
5.66335460 6.56513210 3.65664230
3.41791010 1.12148950 6.49704730
2.06060620 2.37748660 4.86882410
6.47009630 2.69451820 3.19879100
6.82992100 3.69908420 5.42641190
1.02731200 5.00953090 7.49182700
3.17513700 5.42531130 8.63928580
4.32654620 7.19944680 3.45304520
6.55607430 6.91003000 2.52412730
6.27158340 7.03501890 4.93352350
2.64767790 6.28197680 5.41868730
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3638216E+03 (-0.1432884E+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 = 844.83860709
-Hartree energ DENC = -2638.29282045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83122068
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00268572
eigenvalues EBANDS = -275.28293641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.82157462 eV
energy without entropy = 363.81888890 energy(sigma->0) = 363.82067938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3620536E+03 (-0.3496825E+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 = 844.83860709
-Hartree energ DENC = -2638.29282045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83122068
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00169676
eigenvalues EBANDS = -637.33556917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.76795291 eV
energy without entropy = 1.76625615 energy(sigma->0) = 1.76738732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9783046E+02 (-0.9751975E+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 = 844.83860709
-Hartree energ DENC = -2638.29282045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83122068
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02142469
eigenvalues EBANDS = -735.18576206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.06251206 eV
energy without entropy = -96.08393675 energy(sigma->0) = -96.06965362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4284721E+01 (-0.4274411E+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 = 844.83860709
-Hartree energ DENC = -2638.29282045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83122068
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02615615
eigenvalues EBANDS = -739.47521431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34723285 eV
energy without entropy = -100.37338900 energy(sigma->0) = -100.35595157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8289868E-01 (-0.8287386E-01)
number of electron 50.0000034 magnetization
augmentation part 2.6816417 magnetization
Broyden mixing:
rms(total) = 0.22332E+01 rms(broyden)= 0.22322E+01
rms(prec ) = 0.27456E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.83860709
-Hartree energ DENC = -2638.29282045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83122068
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02588919
eigenvalues EBANDS = -739.55784604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.43013154 eV
energy without entropy = -100.45602073 energy(sigma->0) = -100.43876127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8711792E+01 (-0.3145059E+01)
number of electron 50.0000028 magnetization
augmentation part 2.1175183 magnetization
Broyden mixing:
rms(total) = 0.11747E+01 rms(broyden)= 0.11743E+01
rms(prec ) = 0.13090E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
1.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.83860709
-Hartree energ DENC = -2742.11118418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63022560
PAW double counting = 3116.36329025 -3054.79378557
entropy T*S EENTRO = 0.02550833
eigenvalues EBANDS = -632.30615246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71833975 eV
energy without entropy = -91.74384808 energy(sigma->0) = -91.72684252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8418022E+00 (-0.1803838E+00)
number of electron 50.0000027 magnetization
augmentation part 2.0303470 magnetization
Broyden mixing:
rms(total) = 0.48467E+00 rms(broyden)= 0.48460E+00
rms(prec ) = 0.59220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2593
1.1340 1.3847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.83860709
-Hartree energ DENC = -2768.60546176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74234306
PAW double counting = 4756.13678929 -4694.68364009
entropy T*S EENTRO = 0.02512905
eigenvalues EBANDS = -606.96545537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87653754 eV
energy without entropy = -90.90166659 energy(sigma->0) = -90.88491389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3907965E+00 (-0.5535341E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0518811 magnetization
Broyden mixing:
rms(total) = 0.17023E+00 rms(broyden)= 0.17022E+00
rms(prec ) = 0.23237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.1996 1.1015 1.1015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.83860709
-Hartree energ DENC = -2783.86213339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99888245
PAW double counting = 5474.81781404 -5413.37090063
entropy T*S EENTRO = 0.02435051
eigenvalues EBANDS = -592.56751228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48574102 eV
energy without entropy = -90.51009153 energy(sigma->0) = -90.49385786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9093805E-01 (-0.1361527E-01)
number of electron 50.0000026 magnetization
augmentation part 2.0558509 magnetization
Broyden mixing:
rms(total) = 0.43792E-01 rms(broyden)= 0.43770E-01
rms(prec ) = 0.87888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5205
2.3731 1.1091 1.1091 1.4905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.83860709
-Hartree energ DENC = -2799.96420730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03682773
PAW double counting = 5786.27126286 -5724.87851945
entropy T*S EENTRO = 0.02418833
eigenvalues EBANDS = -577.35811343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39480297 eV
energy without entropy = -90.41899130 energy(sigma->0) = -90.40286575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5986950E-02 (-0.4842746E-02)
number of electron 50.0000026 magnetization
augmentation part 2.0450517 magnetization
Broyden mixing:
rms(total) = 0.33661E-01 rms(broyden)= 0.33645E-01
rms(prec ) = 0.57715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4972
2.1777 2.1777 0.9034 1.1136 1.1136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.83860709
-Hartree energ DENC = -2808.57938956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40386394
PAW double counting = 5821.33641624 -5759.95837149
entropy T*S EENTRO = 0.02394058
eigenvalues EBANDS = -569.08903400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38881602 eV
energy without entropy = -90.41275660 energy(sigma->0) = -90.39679621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3889570E-02 (-0.7357424E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0481817 magnetization
Broyden mixing:
rms(total) = 0.12372E-01 rms(broyden)= 0.12367E-01
rms(prec ) = 0.33939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5315
2.6488 2.1097 1.0523 1.0523 1.1628 1.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.83860709
-Hartree energ DENC = -2809.34103582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34489925
PAW double counting = 5770.57813554 -5709.16693597
entropy T*S EENTRO = 0.02388085
eigenvalues EBANDS = -568.30540772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39270559 eV
energy without entropy = -90.41658644 energy(sigma->0) = -90.40066587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3586065E-02 (-0.6365500E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0510149 magnetization
Broyden mixing:
rms(total) = 0.12646E-01 rms(broyden)= 0.12640E-01
rms(prec ) = 0.23990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5501
2.7099 2.7099 1.1739 1.1739 0.9813 1.0508 1.0508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.83860709
-Hartree energ DENC = -2812.14640030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42988963
PAW double counting = 5770.99035772 -5709.56763202
entropy T*S EENTRO = 0.02374706
eigenvalues EBANDS = -565.60001201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39629165 eV
energy without entropy = -90.42003872 energy(sigma->0) = -90.40420734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 826
total energy-change (2. order) :-0.3893402E-02 (-0.1600624E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0500697 magnetization
Broyden mixing:
rms(total) = 0.85738E-02 rms(broyden)= 0.85720E-02
rms(prec ) = 0.15058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6609
3.4710 2.3780 2.2354 0.9387 1.0856 1.0856 1.0466 1.0466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.83860709
-Hartree energ DENC = -2813.34282835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42347421
PAW double counting = 5751.42410352 -5689.99508994
entropy T*S EENTRO = 0.02369010
eigenvalues EBANDS = -564.40729287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40018506 eV
energy without entropy = -90.42387515 energy(sigma->0) = -90.40808175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3174183E-02 (-0.1225554E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0485254 magnetization
Broyden mixing:
rms(total) = 0.58968E-02 rms(broyden)= 0.58949E-02
rms(prec ) = 0.91348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7393
4.4321 2.4764 2.4764 1.1661 1.1661 1.0741 0.8878 0.9875 0.9875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.83860709
-Hartree energ DENC = -2814.77062804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46952906
PAW double counting = 5768.03515306 -5706.60766981
entropy T*S EENTRO = 0.02360127
eigenvalues EBANDS = -563.02710306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40335924 eV
energy without entropy = -90.42696051 energy(sigma->0) = -90.41122633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2192812E-02 (-0.3639127E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0483249 magnetization
Broyden mixing:
rms(total) = 0.32121E-02 rms(broyden)= 0.32113E-02
rms(prec ) = 0.52501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8606
5.6107 2.6757 2.3939 1.6986 1.0407 1.0407 1.1120 1.1120 0.9609 0.9609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.83860709
-Hartree energ DENC = -2815.16227558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47249247
PAW double counting = 5765.21699664 -5703.79061356
entropy T*S EENTRO = 0.02357740
eigenvalues EBANDS = -562.63948771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40555205 eV
energy without entropy = -90.42912945 energy(sigma->0) = -90.41341118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1420677E-02 (-0.4279483E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0497630 magnetization
Broyden mixing:
rms(total) = 0.28121E-02 rms(broyden)= 0.28097E-02
rms(prec ) = 0.39827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8556
5.8640 2.8193 2.5658 1.5755 1.0454 1.0454 1.3065 1.1518 1.1518 0.9691
0.9165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.83860709
-Hartree energ DENC = -2815.02843853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45520885
PAW double counting = 5759.90962667 -5698.48039239
entropy T*S EENTRO = 0.02357968
eigenvalues EBANDS = -562.76031529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40697273 eV
energy without entropy = -90.43055240 energy(sigma->0) = -90.41483262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.6983089E-03 (-0.1388071E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0492006 magnetization
Broyden mixing:
rms(total) = 0.11453E-02 rms(broyden)= 0.11443E-02
rms(prec ) = 0.16382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8806
6.3120 2.9798 2.2982 2.2982 1.0556 1.0556 1.4326 1.1342 1.1342 1.1252
0.9425 0.7986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.83860709
-Hartree energ DENC = -2815.12915516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45875324
PAW double counting = 5763.69194729 -5702.26451057
entropy T*S EENTRO = 0.02357621
eigenvalues EBANDS = -562.66204032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40767104 eV
energy without entropy = -90.43124724 energy(sigma->0) = -90.41552977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2742031E-03 (-0.6476915E-05)
number of electron 50.0000026 magnetization
augmentation part 2.0490182 magnetization
Broyden mixing:
rms(total) = 0.12134E-02 rms(broyden)= 0.12129E-02
rms(prec ) = 0.16001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9356
6.9948 3.6752 2.5581 2.2220 1.4834 1.0480 1.0480 1.0604 1.0604 0.9304
0.9304 1.0763 1.0763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.83860709
-Hartree energ DENC = -2815.08572060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45559516
PAW double counting = 5763.63477943 -5702.20725335
entropy T*S EENTRO = 0.02355511
eigenvalues EBANDS = -562.70265927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40794524 eV
energy without entropy = -90.43150035 energy(sigma->0) = -90.41579694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9594315E-04 (-0.9976351E-06)
number of electron 50.0000026 magnetization
augmentation part 2.0490809 magnetization
Broyden mixing:
rms(total) = 0.61307E-03 rms(broyden)= 0.61299E-03
rms(prec ) = 0.84135E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9326
7.1944 3.8852 2.5311 2.2631 1.4658 1.0760 1.0760 1.2398 1.2398 1.1332
1.1332 1.0439 0.8875 0.8875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.83860709
-Hartree energ DENC = -2815.07860540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45530064
PAW double counting = 5763.66529898 -5702.23756720
entropy T*S EENTRO = 0.02355305
eigenvalues EBANDS = -562.70977954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40804118 eV
energy without entropy = -90.43159423 energy(sigma->0) = -90.41589220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 581
total energy-change (2. order) :-0.6947453E-04 (-0.2976228E-05)
number of electron 50.0000026 magnetization
augmentation part 2.0493194 magnetization
Broyden mixing:
rms(total) = 0.69170E-03 rms(broyden)= 0.69080E-03
rms(prec ) = 0.89083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9414
7.3697 4.2146 2.5801 2.5801 1.5205 1.5205 1.1178 1.1178 1.0765 1.0765
1.1226 1.1226 0.9489 0.9489 0.8042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.83860709
-Hartree energ DENC = -2815.05354813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45405192
PAW double counting = 5762.92140545 -5701.49321723
entropy T*S EENTRO = 0.02355308
eigenvalues EBANDS = -562.73411403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40811066 eV
energy without entropy = -90.43166374 energy(sigma->0) = -90.41596168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.3462398E-04 (-0.6251003E-06)
number of electron 50.0000026 magnetization
augmentation part 2.0492631 magnetization
Broyden mixing:
rms(total) = 0.22719E-03 rms(broyden)= 0.22706E-03
rms(prec ) = 0.29772E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9428
7.5972 4.6772 2.7897 2.4466 1.9282 1.1686 1.1686 1.0708 1.0708 1.2207
1.1064 1.1064 1.0151 1.0151 0.8515 0.8515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.83860709
-Hartree energ DENC = -2815.05900149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45451943
PAW double counting = 5763.37729106 -5701.94938804
entropy T*S EENTRO = 0.02355188
eigenvalues EBANDS = -562.72887640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40814528 eV
energy without entropy = -90.43169716 energy(sigma->0) = -90.41599591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.8132996E-05 (-0.5633520E-06)
number of electron 50.0000026 magnetization
augmentation part 2.0492631 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.83860709
-Hartree energ DENC = -2815.06520690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45493508
PAW double counting = 5763.57974135 -5702.15192651
entropy T*S EENTRO = 0.02355282
eigenvalues EBANDS = -562.72300754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40815341 eV
energy without entropy = -90.43170623 energy(sigma->0) = -90.41600435
--------------------------------------------------------------------------------------------------------
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 -79.7118 2 -79.6386 3 -79.6495 4 -79.6674 5 -93.1065
6 -93.0809 7 -92.9744 8 -92.7189 9 -39.6514 10 -39.6292
11 -39.5961 12 -39.5875 13 -39.5308 14 -39.5721 15 -39.7002
16 -39.7247 17 -39.6586 18 -44.1148
E-fermi : -5.7676 XC(G=0): -2.6704 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2500 2.00000
2 -24.0239 2.00000
3 -23.6594 2.00000
4 -23.3493 2.00000
5 -14.1480 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.769 20.577 0.036 0.023 -0.002 -0.046 -0.029 0.002
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-0.018 0.023 0.024 -10.262 0.067 -0.032 12.677 -0.090
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total augmentation occupancy for first ion, spin component: 1
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-0.002 -0.001 0.066 -0.092 0.405 0.019 -0.026 0.075
------------------------ 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 -65.10003 881.32417 28.61233 46.20912 -104.72508 -600.53296
Hartree 708.42824 1341.50775 765.11956 15.45722 -55.52379 -444.50396
E(xc) -204.43903 -203.69234 -204.22954 0.08910 -0.11821 -0.21886
Local -1233.75702 -2784.21031 -1367.27991 -57.99383 154.45319 1039.85687
n-local 15.99442 15.79010 16.98911 0.23175 -0.35153 -0.09628
augment 8.00992 7.09461 6.80802 -0.17775 0.28541 -0.03300
Kinetic 760.12143 732.33938 743.79871 -3.94010 5.91761 5.62102
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2090083 -2.3135861 -2.6486625 -0.1244823 -0.0623861 0.0928183
in kB -5.1414003 -3.7067752 -4.2436270 -0.1994427 -0.0999536 0.1487113
external PRESSURE = -4.3639341 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
-----------------------------------------------------------------------------------------------
-.315E+02 0.153E+03 0.584E+02 0.320E+02 -.165E+03 -.657E+02 -.573E+00 0.117E+02 0.728E+01 -.852E-04 -.719E-03 -.296E-03
-.223E+02 -.430E+02 0.125E+03 0.796E+01 0.396E+02 -.136E+03 0.144E+02 0.334E+01 0.112E+02 -.580E-03 -.698E-04 -.384E-03
0.447E+02 0.756E+02 -.144E+03 -.388E+02 -.812E+02 0.158E+03 -.591E+01 0.563E+01 -.136E+02 -.343E-03 -.121E-03 0.283E-03
0.810E+01 -.183E+03 -.221E+02 0.178E+02 0.205E+03 0.401E+02 -.257E+02 -.220E+02 -.175E+02 -.425E-03 0.181E-03 -.244E-03
0.933E+02 0.145E+03 0.281E+01 -.957E+02 -.148E+03 -.295E+01 0.236E+01 0.265E+01 0.609E-01 0.935E-04 0.266E-03 0.185E-03
-.155E+03 0.671E+02 0.276E+02 0.159E+03 -.679E+02 -.275E+02 -.374E+01 0.837E+00 -.944E-02 -.595E-03 0.390E-03 -.286E-03
0.945E+02 -.440E+02 -.137E+03 -.961E+02 0.455E+02 0.140E+03 0.163E+01 -.148E+01 -.224E+01 -.226E-03 -.799E-03 0.196E-03
-.479E+02 -.143E+03 0.419E+02 0.486E+02 0.146E+03 -.418E+02 -.857E+00 -.308E+01 0.503E-02 -.287E-03 -.697E-03 -.726E-04
0.289E+01 0.452E+02 -.222E+02 -.251E+01 -.480E+02 0.238E+02 -.376E+00 0.279E+01 -.156E+01 -.632E-04 -.125E-03 0.276E-04
0.433E+02 0.168E+02 0.272E+02 -.457E+02 -.169E+02 -.291E+02 0.246E+01 0.819E-01 0.190E+01 -.993E-04 -.271E-04 -.212E-04
-.298E+02 0.285E+02 0.349E+02 0.311E+02 -.303E+02 -.373E+02 -.129E+01 0.170E+01 0.238E+01 0.639E-04 -.135E-03 -.539E-04
-.431E+02 0.241E+01 -.286E+02 0.451E+02 -.198E+01 0.309E+02 -.200E+01 -.426E+00 -.235E+01 0.995E-04 -.269E-04 0.481E-04
0.481E+02 -.367E+01 -.165E+02 -.511E+02 0.358E+01 0.167E+02 0.309E+01 0.144E+00 -.310E+00 -.710E-04 -.240E-04 0.185E-04
-.911E+01 -.142E+02 -.468E+02 0.105E+02 0.149E+02 0.496E+02 -.144E+01 -.771E+00 -.278E+01 -.276E-04 0.223E-04 0.887E-04
0.248E+02 -.300E+02 0.175E+02 -.275E+02 0.314E+02 -.179E+02 0.274E+01 -.131E+01 0.433E+00 -.117E-03 0.113E-03 -.258E-05
-.263E+02 -.201E+02 0.315E+02 0.283E+02 0.209E+02 -.340E+02 -.190E+01 -.741E+00 0.241E+01 0.544E-04 0.874E-04 -.913E-04
-.252E+02 -.265E+02 -.244E+02 0.265E+02 0.275E+02 0.271E+02 -.125E+01 -.987E+00 -.269E+01 0.522E-06 0.906E-04 0.487E-04
0.460E+02 -.243E+02 0.847E+02 -.493E+02 0.248E+02 -.931E+02 0.310E+01 -.492E+00 0.798E+01 -.224E-03 0.525E-04 -.454E-03
-----------------------------------------------------------------------------------------------
0.152E+02 0.241E+01 0.941E+01 -.639E-13 0.249E-13 0.142E-12 -.152E+02 -.240E+01 -.942E+01 -.283E-02 -.154E-02 -.101E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57339 2.66166 4.85805 -0.046302 -0.020263 -0.000171
5.40378 4.93923 3.69912 0.039089 -0.099465 -0.023773
3.03400 3.58134 6.89948 0.033971 0.041304 0.055595
3.01356 6.25147 6.30699 0.135872 -0.015524 0.413067
3.24509 2.40939 5.78053 -0.094503 -0.067389 -0.086185
5.86855 3.48871 4.30093 0.125516 -0.004379 0.053519
2.51627 5.07435 7.35727 -0.007171 -0.009488 0.073528
5.66335 6.56513 3.65664 -0.237891 0.016407 0.132738
3.41791 1.12149 6.49705 0.011137 -0.029048 0.017051
2.06061 2.37749 4.86882 0.043063 -0.001879 0.024926
6.47010 2.69452 3.19879 -0.006897 -0.021832 0.012886
6.82992 3.69908 5.42641 -0.023308 0.005343 -0.048857
1.02731 5.00953 7.49183 0.081947 0.058329 -0.083499
3.17514 5.42531 8.63929 -0.009148 -0.018692 -0.010672
4.32655 7.19945 3.45305 0.050762 0.072059 0.006024
6.55607 6.91003 2.52413 0.094160 0.030242 -0.132297
6.27158 7.03502 4.93352 0.019651 0.024868 0.015248
2.64768 6.28198 5.41869 -0.209950 0.039406 -0.419128
-----------------------------------------------------------------------------------
total drift: -0.014264 0.007171 -0.006371
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4081534142 eV
energy without entropy= -90.4317062302 energy(sigma->0) = -90.41600435
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.985 0.004 4.222
2 1.234 2.976 0.005 4.215
3 1.234 2.980 0.005 4.219
4 1.245 2.951 0.011 4.206
5 0.670 0.959 0.314 1.942
6 0.669 0.960 0.313 1.942
7 0.674 0.958 0.299 1.932
8 0.688 0.981 0.205 1.874
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 0.152
13 0.151 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.151
18 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.76 1.16 26.09
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.927
User time (sec): 159.023
System time (sec): 0.904
Elapsed time (sec): 160.133
Maximum memory used (kb): 888512.
Average memory used (kb): N/A
Minor page faults: 164016
Major page faults: 0
Voluntary context switches: 4041