iterations/neb0_image03_iter137_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 02:52:23
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 0.464 0.248 0.489- 5 1.64 6 1.65
2 0.525 0.488 0.382- 6 1.63 8 1.64
3 0.316 0.355 0.691- 5 1.64 7 1.64
4 0.325 0.605 0.597- 18 0.98 7 1.66
5 0.327 0.235 0.579- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.585 0.344 0.432- 12 1.49 11 1.49 2 1.63 1 1.65
7 0.267 0.509 0.720- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.546 0.651 0.375- 17 1.48 15 1.48 16 1.49 2 1.64
9 0.333 0.105 0.652- 5 1.49
10 0.209 0.240 0.488- 5 1.49
11 0.647 0.271 0.318- 6 1.49
12 0.682 0.369 0.542- 6 1.49
13 0.118 0.517 0.724- 7 1.49
14 0.327 0.548 0.850- 7 1.49
15 0.416 0.713 0.342- 8 1.48
16 0.644 0.679 0.266- 8 1.49
17 0.601 0.706 0.501- 8 1.48
18 0.277 0.689 0.583- 4 0.98
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.463763060 0.247773720 0.489234750
0.525374950 0.487882620 0.381924740
0.315696980 0.354603830 0.690829910
0.325091680 0.605446190 0.597430750
0.327160910 0.234859670 0.579021250
0.584656710 0.343987410 0.432028770
0.267294470 0.508910150 0.719719810
0.546420070 0.650834270 0.374975770
0.333211210 0.105462760 0.652365020
0.208861330 0.239758100 0.488420610
0.646563150 0.271259040 0.317538540
0.682087250 0.368764890 0.541875860
0.118335140 0.516856260 0.724173730
0.327073150 0.548123680 0.849977230
0.416116320 0.713000540 0.342177930
0.643552080 0.679400910 0.265816910
0.601338400 0.706140040 0.500811740
0.277489290 0.689453930 0.582734560
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)
0.46376306 0.24777372 0.48923475
0.52537495 0.48788262 0.38192474
0.31569698 0.35460383 0.69082991
0.32509168 0.60544619 0.59743075
0.32716091 0.23485967 0.57902125
0.58465671 0.34398741 0.43202877
0.26729447 0.50891015 0.71971981
0.54642007 0.65083427 0.37497577
0.33321121 0.10546276 0.65236502
0.20886133 0.23975810 0.48842061
0.64656315 0.27125904 0.31753854
0.68208725 0.36876489 0.54187586
0.11833514 0.51685626 0.72417373
0.32707315 0.54812368 0.84997723
0.41611632 0.71300054 0.34217793
0.64355208 0.67940091 0.26581691
0.60133840 0.70614004 0.50081174
0.27748929 0.68945393 0.58273456
position of ions in cartesian coordinates (Angst):
4.63763060 2.47773720 4.89234750
5.25374950 4.87882620 3.81924740
3.15696980 3.54603830 6.90829910
3.25091680 6.05446190 5.97430750
3.27160910 2.34859670 5.79021250
5.84656710 3.43987410 4.32028770
2.67294470 5.08910150 7.19719810
5.46420070 6.50834270 3.74975770
3.33211210 1.05462760 6.52365020
2.08861330 2.39758100 4.88420610
6.46563150 2.71259040 3.17538540
6.82087250 3.68764890 5.41875860
1.18335140 5.16856260 7.24173730
3.27073150 5.48123680 8.49977230
4.16116320 7.13000540 3.42177930
6.43552080 6.79400910 2.65816910
6.01338400 7.06140040 5.00811740
2.77489290 6.89453930 5.82734560
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3658106E+03 (-0.1431896E+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 = 930.85313573
-Hartree energ DENC = -2725.32555225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88948324
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00274599
eigenvalues EBANDS = -272.33405157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.81057912 eV
energy without entropy = 365.80783314 energy(sigma->0) = 365.80966379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3635670E+03 (-0.3512382E+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 = 930.85313573
-Hartree energ DENC = -2725.32555225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88948324
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00267066
eigenvalues EBANDS = -635.90099687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.24355851 eV
energy without entropy = 2.24088784 energy(sigma->0) = 2.24266828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9815117E+02 (-0.9782967E+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 = 930.85313573
-Hartree energ DENC = -2725.32555225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88948324
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02599869
eigenvalues EBANDS = -734.07549484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.90761144 eV
energy without entropy = -95.93361013 energy(sigma->0) = -95.91627767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4297121E+01 (-0.4287591E+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 = 930.85313573
-Hartree energ DENC = -2725.32555225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88948324
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02963996
eigenvalues EBANDS = -738.37625701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20473234 eV
energy without entropy = -100.23437230 energy(sigma->0) = -100.21461233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8427165E-01 (-0.8423978E-01)
number of electron 49.9999906 magnetization
augmentation part 2.6669554 magnetization
Broyden mixing:
rms(total) = 0.22213E+01 rms(broyden)= 0.22202E+01
rms(prec ) = 0.27327E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.85313573
-Hartree energ DENC = -2725.32555225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88948324
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02934784
eigenvalues EBANDS = -738.46023654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28900399 eV
energy without entropy = -100.31835183 energy(sigma->0) = -100.29878660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8586069E+01 (-0.3064301E+01)
number of electron 49.9999924 magnetization
augmentation part 2.1055584 magnetization
Broyden mixing:
rms(total) = 0.11648E+01 rms(broyden)= 0.11644E+01
rms(prec ) = 0.13019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1730
1.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.85313573
-Hartree energ DENC = -2828.46187831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60477817
PAW double counting = 3104.41617632 -3042.82476974
entropy T*S EENTRO = 0.02590193
eigenvalues EBANDS = -631.95142992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70293463 eV
energy without entropy = -91.72883656 energy(sigma->0) = -91.71156861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8494894E+00 (-0.1822220E+00)
number of electron 49.9999925 magnetization
augmentation part 2.0199803 magnetization
Broyden mixing:
rms(total) = 0.48341E+00 rms(broyden)= 0.48335E+00
rms(prec ) = 0.59359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2686
1.1381 1.3990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.85313573
-Hartree energ DENC = -2855.24540072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70951140
PAW double counting = 4724.24076063 -4662.76045002
entropy T*S EENTRO = 0.02642995
eigenvalues EBANDS = -606.31258337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85344519 eV
energy without entropy = -90.87987514 energy(sigma->0) = -90.86225518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4037933E+00 (-0.5798203E-01)
number of electron 49.9999925 magnetization
augmentation part 2.0441099 magnetization
Broyden mixing:
rms(total) = 0.16838E+00 rms(broyden)= 0.16836E+00
rms(prec ) = 0.23544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4508
2.1692 1.0916 1.0916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.85313573
-Hartree energ DENC = -2870.82912276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96750601
PAW double counting = 5443.25643482 -5381.78151136
entropy T*S EENTRO = 0.02629710
eigenvalues EBANDS = -591.57754262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44965189 eV
energy without entropy = -90.47594899 energy(sigma->0) = -90.45841759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9489382E-01 (-0.1269235E-01)
number of electron 49.9999925 magnetization
augmentation part 2.0476667 magnetization
Broyden mixing:
rms(total) = 0.47673E-01 rms(broyden)= 0.47645E-01
rms(prec ) = 0.96468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3861
2.2860 1.1459 1.1459 0.9669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.85313573
-Hartree energ DENC = -2886.46618038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95091440
PAW double counting = 5743.90783117 -5682.48917213
entropy T*S EENTRO = 0.02518843
eigenvalues EBANDS = -576.77162649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35475807 eV
energy without entropy = -90.37994650 energy(sigma->0) = -90.36315421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9301375E-02 (-0.3956181E-02)
number of electron 49.9999925 magnetization
augmentation part 2.0394859 magnetization
Broyden mixing:
rms(total) = 0.34824E-01 rms(broyden)= 0.34808E-01
rms(prec ) = 0.68085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3731
2.2057 1.6602 0.8796 1.0601 1.0601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.85313573
-Hartree energ DENC = -2893.00732081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24176287
PAW double counting = 5779.21461559 -5717.80950114
entropy T*S EENTRO = 0.02567882
eigenvalues EBANDS = -570.49897896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34545670 eV
energy without entropy = -90.37113552 energy(sigma->0) = -90.35401630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1940389E-02 (-0.7436652E-03)
number of electron 49.9999925 magnetization
augmentation part 2.0402415 magnetization
Broyden mixing:
rms(total) = 0.16649E-01 rms(broyden)= 0.16630E-01
rms(prec ) = 0.43878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
2.4529 2.4529 1.0738 1.0738 0.8772 0.8772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.85313573
-Hartree energ DENC = -2896.11283660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29264954
PAW double counting = 5747.06550589 -5685.63374652
entropy T*S EENTRO = 0.02640949
eigenvalues EBANDS = -567.47366581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34739708 eV
energy without entropy = -90.37380657 energy(sigma->0) = -90.35620025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2085064E-02 (-0.3965996E-03)
number of electron 49.9999925 magnetization
augmentation part 2.0403845 magnetization
Broyden mixing:
rms(total) = 0.11978E-01 rms(broyden)= 0.11976E-01
rms(prec ) = 0.26671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5319
2.8168 2.6427 1.1584 1.1584 1.0459 0.9507 0.9507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.85313573
-Hartree energ DENC = -2899.86840282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39613777
PAW double counting = 5736.51590288 -5675.06900702
entropy T*S EENTRO = 0.02629558
eigenvalues EBANDS = -563.83869547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34948215 eV
energy without entropy = -90.37577773 energy(sigma->0) = -90.35824734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.4651711E-02 (-0.3404888E-03)
number of electron 49.9999925 magnetization
augmentation part 2.0408681 magnetization
Broyden mixing:
rms(total) = 0.86425E-02 rms(broyden)= 0.86352E-02
rms(prec ) = 0.15844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6684
3.4695 2.4500 2.4500 1.1179 1.1179 0.9293 0.9064 0.9064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.85313573
-Hartree energ DENC = -2901.84431534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41141827
PAW double counting = 5720.33416843 -5658.87611183
entropy T*S EENTRO = 0.02617271
eigenvalues EBANDS = -561.89375302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35413386 eV
energy without entropy = -90.38030657 energy(sigma->0) = -90.36285810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.4967111E-02 (-0.1191301E-03)
number of electron 49.9999925 magnetization
augmentation part 2.0389456 magnetization
Broyden mixing:
rms(total) = 0.52951E-02 rms(broyden)= 0.52932E-02
rms(prec ) = 0.84757E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7271
4.4872 2.6008 2.3067 1.1911 1.0793 1.0793 0.9284 0.9356 0.9356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.85313573
-Hartree energ DENC = -2903.24807841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44534591
PAW double counting = 5728.39350213 -5666.93782332
entropy T*S EENTRO = 0.02619143
eigenvalues EBANDS = -560.52652565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35910097 eV
energy without entropy = -90.38529240 energy(sigma->0) = -90.36783145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1485329E-02 (-0.3162927E-04)
number of electron 49.9999925 magnetization
augmentation part 2.0395899 magnetization
Broyden mixing:
rms(total) = 0.25097E-02 rms(broyden)= 0.25076E-02
rms(prec ) = 0.50348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7722
5.3117 2.6079 2.3834 1.2103 1.2103 0.9391 1.0813 1.0813 0.9482 0.9482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.85313573
-Hartree energ DENC = -2903.34831775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43423239
PAW double counting = 5721.33574112 -5659.87755679
entropy T*S EENTRO = 0.02622720
eigenvalues EBANDS = -560.41919940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36058630 eV
energy without entropy = -90.38681350 energy(sigma->0) = -90.36932870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1646680E-02 (-0.1435937E-04)
number of electron 49.9999925 magnetization
augmentation part 2.0399255 magnetization
Broyden mixing:
rms(total) = 0.12908E-02 rms(broyden)= 0.12902E-02
rms(prec ) = 0.29082E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8478
5.8848 2.8371 2.4435 1.9180 0.9539 0.9539 1.1591 1.1591 0.9176 1.0496
1.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.85313573
-Hartree energ DENC = -2903.37877967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42713369
PAW double counting = 5720.58260255 -5659.12437866
entropy T*S EENTRO = 0.02622070
eigenvalues EBANDS = -560.38331852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36223298 eV
energy without entropy = -90.38845368 energy(sigma->0) = -90.37097321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.1141258E-02 (-0.1062860E-04)
number of electron 49.9999925 magnetization
augmentation part 2.0399291 magnetization
Broyden mixing:
rms(total) = 0.87297E-03 rms(broyden)= 0.87276E-03
rms(prec ) = 0.14836E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9631
6.7567 3.3885 2.4419 2.4419 1.2727 1.2727 0.9450 0.9450 1.1076 1.1076
0.9190 0.9586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.85313573
-Hartree energ DENC = -2903.41471072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42328313
PAW double counting = 5721.30136842 -5659.84346065
entropy T*S EENTRO = 0.02623698
eigenvalues EBANDS = -560.34437833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36337424 eV
energy without entropy = -90.38961122 energy(sigma->0) = -90.37211990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.3726295E-03 (-0.4425637E-05)
number of electron 49.9999925 magnetization
augmentation part 2.0399432 magnetization
Broyden mixing:
rms(total) = 0.68704E-03 rms(broyden)= 0.68684E-03
rms(prec ) = 0.94137E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9714
7.2183 3.6974 2.4650 2.3480 1.6463 1.1997 1.1997 0.9493 0.9493 1.0674
1.0674 0.9103 0.9103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.85313573
-Hartree energ DENC = -2903.39541059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42113350
PAW double counting = 5721.57678960 -5660.11862092
entropy T*S EENTRO = 0.02623253
eigenvalues EBANDS = -560.36215791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36374687 eV
energy without entropy = -90.38997940 energy(sigma->0) = -90.37249105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.9897758E-04 (-0.8360490E-06)
number of electron 49.9999925 magnetization
augmentation part 2.0398778 magnetization
Broyden mixing:
rms(total) = 0.30107E-03 rms(broyden)= 0.30069E-03
rms(prec ) = 0.48479E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0044
7.4738 4.0798 2.5593 2.3747 1.4999 1.4999 1.3005 1.3005 0.9488 0.9488
1.0767 1.0767 0.9258 0.9969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.85313573
-Hartree energ DENC = -2903.39163271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42193184
PAW double counting = 5722.50381986 -5661.04580163
entropy T*S EENTRO = 0.02622455
eigenvalues EBANDS = -560.36667468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36384585 eV
energy without entropy = -90.39007040 energy(sigma->0) = -90.37258736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.6760162E-04 (-0.9883040E-06)
number of electron 49.9999925 magnetization
augmentation part 2.0398361 magnetization
Broyden mixing:
rms(total) = 0.31640E-03 rms(broyden)= 0.31619E-03
rms(prec ) = 0.42761E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0177
7.6332 4.6157 2.6014 2.6014 1.7415 1.7415 1.1722 1.1722 0.9472 0.9472
1.0822 1.0822 0.9976 0.9976 0.9325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.85313573
-Hartree energ DENC = -2903.39115415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42222499
PAW double counting = 5722.40626235 -5660.94819970
entropy T*S EENTRO = 0.02622550
eigenvalues EBANDS = -560.36755936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36391345 eV
energy without entropy = -90.39013894 energy(sigma->0) = -90.37265528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2686587E-04 (-0.3651282E-06)
number of electron 49.9999925 magnetization
augmentation part 2.0398491 magnetization
Broyden mixing:
rms(total) = 0.18684E-03 rms(broyden)= 0.18679E-03
rms(prec ) = 0.25057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0026
7.7960 4.7316 2.7396 2.6010 2.2301 1.2771 1.2771 0.9490 0.9490 1.1727
1.1727 1.1164 1.1164 1.0608 0.9261 0.9261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.85313573
-Hartree energ DENC = -2903.38615474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42211362
PAW double counting = 5722.18437363 -5660.72622104
entropy T*S EENTRO = 0.02622809
eigenvalues EBANDS = -560.37256680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36394031 eV
energy without entropy = -90.39016840 energy(sigma->0) = -90.37268301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8051195E-05 (-0.2593399E-06)
number of electron 49.9999925 magnetization
augmentation part 2.0398491 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.85313573
-Hartree energ DENC = -2903.38834186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42230991
PAW double counting = 5722.17874863 -5660.72063992
entropy T*S EENTRO = 0.02622920
eigenvalues EBANDS = -560.37054127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36394836 eV
energy without entropy = -90.39017757 energy(sigma->0) = -90.37269143
--------------------------------------------------------------------------------------------------------
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 -79.6482 2 -79.5462 3 -79.6768 4 -79.6593 5 -93.1145
6 -93.0542 7 -92.9951 8 -92.5553 9 -39.6723 10 -39.6581
11 -39.6066 12 -39.5934 13 -39.5460 14 -39.4696 15 -39.6133
16 -39.4471 17 -39.6085 18 -43.9771
E-fermi : -5.7269 XC(G=0): -2.6500 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2300 2.00000
2 -23.9444 2.00000
3 -23.6309 2.00000
4 -23.3000 2.00000
5 -14.0283 2.00000
6 -13.3058 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.674 -16.754 -0.039 -0.016 0.009 0.050 0.020 -0.011
-16.754 20.558 0.050 0.021 -0.011 -0.063 -0.026 0.014
-0.039 0.050 -10.245 0.022 -0.045 12.655 -0.030 0.060
-0.016 0.021 0.022 -10.250 0.065 -0.030 12.661 -0.087
0.009 -0.011 -0.045 0.065 -10.325 0.060 -0.087 12.762
0.050 -0.063 12.655 -0.030 0.060 -15.550 0.040 -0.080
0.020 -0.026 -0.030 12.661 -0.087 0.040 -15.558 0.117
-0.011 0.014 0.060 -0.087 12.762 -0.080 0.117 -15.694
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.136 0.057 -0.031 0.055 0.023 -0.012
0.573 0.139 0.128 0.052 -0.028 0.025 0.010 -0.006
0.136 0.128 2.279 -0.044 0.089 0.287 -0.030 0.061
0.057 0.052 -0.044 2.298 -0.131 -0.030 0.294 -0.090
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-0.012 -0.006 0.061 -0.090 0.396 0.018 -0.025 0.073
------------------------ 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 -91.72534 1055.88299 -33.30661 -23.89760 -126.92599 -656.66145
Hartree 684.58545 1450.85765 767.94831 -10.68220 -70.81809 -474.01149
E(xc) -204.34398 -203.39478 -204.45991 -0.08931 -0.17952 -0.39503
Local -1181.35736 -3049.26092 -1329.72298 26.17373 189.54782 1118.13740
n-local 16.17291 16.97487 16.61156 -0.47589 0.06892 0.62127
augment 7.81647 5.83023 8.05596 0.60845 0.41093 0.40306
Kinetic 758.29926 712.46632 764.81805 8.24446 7.88629 11.97018
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0195289 -3.1105837 -2.5225770 -0.1183662 -0.0096548 0.0639583
in kB -4.8378207 -4.9837067 -4.0416158 -0.1896436 -0.0154686 0.1024726
external PRESSURE = -4.6210477 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
-----------------------------------------------------------------------------------------------
-.462E+02 0.177E+03 0.568E+02 0.498E+02 -.193E+03 -.635E+02 -.359E+01 0.162E+02 0.660E+01 0.234E-03 -.290E-03 0.165E-03
-.242E+02 -.390E+02 0.132E+03 0.805E+01 0.356E+02 -.140E+03 0.162E+02 0.318E+01 0.858E+01 0.141E-03 0.204E-03 0.856E-04
0.450E+02 0.777E+02 -.167E+03 -.375E+02 -.847E+02 0.184E+03 -.747E+01 0.710E+01 -.167E+02 -.118E-03 -.535E-03 0.205E-03
0.158E+02 -.138E+03 0.176E+02 0.139E+02 0.122E+03 -.346E+02 -.300E+02 0.156E+02 0.171E+02 0.628E-03 0.223E-03 -.423E-03
0.104E+03 0.143E+03 -.149E+00 -.107E+03 -.146E+03 -.289E+00 0.262E+01 0.226E+01 0.433E+00 -.787E-03 -.195E-03 0.628E-03
-.162E+03 0.638E+02 0.383E+02 0.166E+03 -.639E+02 -.382E+02 -.398E+01 0.491E-02 -.687E-01 0.990E-03 0.172E-03 -.189E-03
0.990E+02 -.610E+02 -.140E+03 -.101E+03 0.630E+02 0.142E+03 0.205E+01 -.201E+01 -.247E+01 0.239E-03 0.147E-03 -.343E-03
-.498E+02 -.146E+03 0.518E+02 0.509E+02 0.149E+03 -.525E+02 -.106E+01 -.351E+01 0.482E+00 0.225E-04 0.452E-03 0.115E-03
0.700E+01 0.447E+02 -.229E+02 -.685E+01 -.474E+02 0.245E+02 -.137E+00 0.275E+01 -.157E+01 -.571E-04 -.107E-03 0.150E-04
0.449E+02 0.153E+02 0.271E+02 -.474E+02 -.152E+02 -.290E+02 0.249E+01 -.101E+00 0.192E+01 -.108E-03 -.599E-04 0.112E-04
-.308E+02 0.259E+02 0.368E+02 0.320E+02 -.274E+02 -.392E+02 -.131E+01 0.155E+01 0.243E+01 0.107E-03 -.823E-04 0.401E-05
-.455E+02 0.128E+01 -.275E+02 0.476E+02 -.789E+00 0.299E+02 -.205E+01 -.525E+00 -.233E+01 0.872E-04 -.340E-04 -.227E-04
0.495E+02 -.798E+01 -.145E+02 -.526E+02 0.812E+01 0.146E+02 0.312E+01 -.149E+00 -.106E+00 -.102E-03 -.200E-05 0.458E-05
-.727E+01 -.171E+02 -.472E+02 0.857E+01 0.179E+02 0.501E+02 -.130E+01 -.837E+00 -.279E+01 0.393E-04 0.509E-04 0.672E-04
0.252E+02 -.305E+02 0.231E+02 -.281E+02 0.319E+02 -.239E+02 0.279E+01 -.130E+01 0.712E+00 0.597E-04 0.810E-04 0.580E-04
-.288E+02 -.197E+02 0.319E+02 0.309E+02 0.204E+02 -.343E+02 -.202E+01 -.587E+00 0.228E+01 -.740E-05 0.958E-04 0.181E-04
-.266E+02 -.294E+02 -.233E+02 0.278E+02 0.306E+02 0.262E+02 -.116E+01 -.119E+01 -.270E+01 -.606E-04 0.672E-04 -.453E-04
0.513E+02 -.923E+02 0.137E+02 -.549E+02 0.990E+02 -.152E+02 0.378E+01 -.702E+01 0.141E+01 0.259E-03 -.303E-03 0.526E-04
-----------------------------------------------------------------------------------------------
0.210E+02 -.315E+02 -.132E+02 0.107E-12 0.284E-13 0.000E+00 -.210E+02 0.315E+02 0.132E+02 0.157E-02 -.115E-03 0.406E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63763 2.47774 4.89235 0.058987 0.103989 -0.054628
5.25375 4.87883 3.81925 0.037814 -0.239250 -0.044829
3.15697 3.54604 6.90830 0.019203 0.094486 -0.061868
3.25092 6.05446 5.97431 -0.191290 0.238043 0.032389
3.27161 2.34860 5.79021 0.019534 -0.032409 -0.003372
5.84657 3.43987 4.32029 -0.111741 -0.107748 0.069827
2.67294 5.08910 7.19720 -0.016988 -0.016159 0.111444
5.46420 6.50834 3.74976 0.001047 -0.042105 -0.187972
3.33211 1.05463 6.52365 0.014728 0.028373 -0.012567
2.08861 2.39758 4.88421 0.007658 0.006676 -0.021037
6.46563 2.71259 3.17539 -0.038764 0.057891 0.050069
6.82087 3.68765 5.41876 0.064775 -0.034462 0.028975
1.18335 5.16856 7.24174 -0.002451 -0.005212 -0.015157
3.27073 5.48124 8.49977 0.000160 -0.018081 0.029626
4.16116 7.13001 3.42178 -0.112981 0.113383 -0.024469
6.43552 6.79401 2.65817 0.056657 0.074293 -0.093449
6.01338 7.06140 5.00812 0.045818 0.040763 0.208374
2.77489 6.89454 5.82735 0.147834 -0.262471 -0.011357
-----------------------------------------------------------------------------------
total drift: 0.006142 0.007891 -0.011884
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3639483638 eV
energy without entropy= -90.3901775683 energy(sigma->0) = -90.37269143
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.974 0.005 4.214
2 1.234 2.978 0.005 4.216
3 1.236 2.974 0.005 4.215
4 1.245 2.943 0.010 4.198
5 0.671 0.957 0.308 1.935
6 0.670 0.956 0.308 1.934
7 0.674 0.960 0.298 1.932
8 0.688 0.984 0.207 1.880
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.153
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.153
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.018
User time (sec): 157.270
System time (sec): 0.748
Elapsed time (sec): 158.341
Maximum memory used (kb): 882760.
Average memory used (kb): N/A
Minor page faults: 104823
Major page faults: 0
Voluntary context switches: 4068