iterations/neb0_image05_iter86_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 00:29:19
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 0.471 0.225 0.489- 5 1.64 6 1.66
2 0.530 0.481 0.420- 6 1.62 8 1.69
3 0.327 0.357 0.675- 7 1.63 5 1.67
4 0.345 0.596 0.544- 18 1.01 7 1.70 8 2.02
5 0.333 0.224 0.575- 10 1.50 9 1.50 1 1.64 3 1.67
6 0.589 0.333 0.444- 11 1.49 12 1.49 2 1.62 1 1.66
7 0.288 0.515 0.683- 14 1.48 13 1.49 3 1.63 4 1.70
8 0.502 0.647 0.429- 17 1.47 16 1.49 15 1.62 2 1.69 4 2.02
9 0.326 0.101 0.662- 5 1.50
10 0.215 0.232 0.484- 5 1.50
11 0.651 0.280 0.320- 6 1.49
12 0.687 0.334 0.557- 6 1.49
13 0.142 0.541 0.673- 7 1.49
14 0.356 0.574 0.801- 7 1.48
15 0.399 0.772 0.435- 8 1.62
16 0.533 0.675 0.285- 8 1.49
17 0.598 0.696 0.529- 8 1.47
18 0.318 0.691 0.524- 4 1.01
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)
0.471219500 0.224632200 0.488564310
0.530143260 0.481120790 0.419840700
0.326908630 0.357054560 0.675400640
0.344510970 0.595951690 0.544351110
0.332654220 0.223757330 0.575455180
0.589358450 0.332669860 0.444429740
0.288061100 0.514972520 0.683238970
0.502165610 0.647209100 0.428510470
0.326241070 0.101411080 0.661699190
0.214948770 0.232101630 0.483608820
0.650889800 0.279502810 0.320049020
0.686581110 0.333826830 0.557054860
0.141952030 0.540972680 0.673471680
0.356066430 0.573928520 0.801227790
0.399389020 0.771601070 0.435337840
0.533046070 0.674628090 0.284959970
0.598137770 0.695907470 0.529358240
0.317812310 0.691269730 0.524499450
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)
0.47121950 0.22463220 0.48856431
0.53014326 0.48112079 0.41984070
0.32690863 0.35705456 0.67540064
0.34451097 0.59595169 0.54435111
0.33265422 0.22375733 0.57545518
0.58935845 0.33266986 0.44442974
0.28806110 0.51497252 0.68323897
0.50216561 0.64720910 0.42851047
0.32624107 0.10141108 0.66169919
0.21494877 0.23210163 0.48360882
0.65088980 0.27950281 0.32004902
0.68658111 0.33382683 0.55705486
0.14195203 0.54097268 0.67347168
0.35606643 0.57392852 0.80122779
0.39938902 0.77160107 0.43533784
0.53304607 0.67462809 0.28495997
0.59813777 0.69590747 0.52935824
0.31781231 0.69126973 0.52449945
position of ions in cartesian coordinates (Angst):
4.71219500 2.24632200 4.88564310
5.30143260 4.81120790 4.19840700
3.26908630 3.57054560 6.75400640
3.44510970 5.95951690 5.44351110
3.32654220 2.23757330 5.75455180
5.89358450 3.32669860 4.44429740
2.88061100 5.14972520 6.83238970
5.02165610 6.47209100 4.28510470
3.26241070 1.01411080 6.61699190
2.14948770 2.32101630 4.83608820
6.50889800 2.79502810 3.20049020
6.86581110 3.33826830 5.57054860
1.41952030 5.40972680 6.73471680
3.56066430 5.73928520 8.01227790
3.99389020 7.71601070 4.35337840
5.33046070 6.74628090 2.84959970
5.98137770 6.95907470 5.29358240
3.17812310 6.91269730 5.24499450
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1347
Maximum index for augmentation-charges 4061 (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) : 0.3732232E+03 (-0.1430631E+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 = 1138.07662229
-Hartree energ DENC = -2930.78670753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64034693
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00181268
eigenvalues EBANDS = -267.43370496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.22318740 eV
energy without entropy = 373.22137472 energy(sigma->0) = 373.22258317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.3698003E+03 (-0.3574724E+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 = 1138.07662229
-Hartree energ DENC = -2930.78670753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64034693
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00453352
eigenvalues EBANDS = -637.23671102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.42290218 eV
energy without entropy = 3.41836866 energy(sigma->0) = 3.42139101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9754575E+02 (-0.9720130E+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 = 1138.07662229
-Hartree energ DENC = -2930.78670753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64034693
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01177119
eigenvalues EBANDS = -734.78969412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.12284325 eV
energy without entropy = -94.13461444 energy(sigma->0) = -94.12676698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4563129E+01 (-0.4551974E+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 = 1138.07662229
-Hartree energ DENC = -2930.78670753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64034693
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159820
eigenvalues EBANDS = -739.35265059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.68597272 eV
energy without entropy = -98.69757091 energy(sigma->0) = -98.68983878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9930114E-01 (-0.9925824E-01)
number of electron 50.0000011 magnetization
augmentation part 2.6590018 magnetization
Broyden mixing:
rms(total) = 0.21819E+01 rms(broyden)= 0.21810E+01
rms(prec ) = 0.26832E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.07662229
-Hartree energ DENC = -2930.78670753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64034693
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159777
eigenvalues EBANDS = -739.45195131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.78527386 eV
energy without entropy = -98.79687163 energy(sigma->0) = -98.78913978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8286338E+01 (-0.2866349E+01)
number of electron 50.0000007 magnetization
augmentation part 2.1115998 magnetization
Broyden mixing:
rms(total) = 0.11173E+01 rms(broyden)= 0.11169E+01
rms(prec ) = 0.12574E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1925
1.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.07662229
-Hartree energ DENC = -3029.43953765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.11769182
PAW double counting = 3059.37957958 -2997.70587214
entropy T*S EENTRO = 0.01372436
eigenvalues EBANDS = -637.57629493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49893548 eV
energy without entropy = -90.51265985 energy(sigma->0) = -90.50351027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8671489E+00 (-0.1802996E+00)
number of electron 50.0000005 magnetization
augmentation part 2.0257951 magnetization
Broyden mixing:
rms(total) = 0.46776E+00 rms(broyden)= 0.46770E+00
rms(prec ) = 0.57661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2834
1.1339 1.4330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.07662229
-Hartree energ DENC = -3055.33287382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19173426
PAW double counting = 4600.48794589 -4538.91873280
entropy T*S EENTRO = 0.01257798
eigenvalues EBANDS = -612.78421163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.63178663 eV
energy without entropy = -89.64436461 energy(sigma->0) = -89.63597929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3889948E+00 (-0.6233145E-01)
number of electron 50.0000006 magnetization
augmentation part 2.0466466 magnetization
Broyden mixing:
rms(total) = 0.15542E+00 rms(broyden)= 0.15540E+00
rms(prec ) = 0.21926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4521
2.1452 1.1056 1.1056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.07662229
-Hartree energ DENC = -3070.23107116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41631240
PAW double counting = 5288.53994060 -5226.96524048
entropy T*S EENTRO = 0.01181001
eigenvalues EBANDS = -598.72631663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.24279178 eV
energy without entropy = -89.25460180 energy(sigma->0) = -89.24672845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8318823E-01 (-0.1229799E-01)
number of electron 50.0000006 magnetization
augmentation part 2.0508428 magnetization
Broyden mixing:
rms(total) = 0.44615E-01 rms(broyden)= 0.44594E-01
rms(prec ) = 0.93108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4874
2.3659 1.1521 1.1521 1.2796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.07662229
-Hartree energ DENC = -3085.25429653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34050704
PAW double counting = 5540.74003126 -5479.20901559
entropy T*S EENTRO = 0.01184996
eigenvalues EBANDS = -584.50045318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15960355 eV
energy without entropy = -89.17145351 energy(sigma->0) = -89.16355354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1211055E-01 (-0.4888483E-02)
number of electron 50.0000005 magnetization
augmentation part 2.0389422 magnetization
Broyden mixing:
rms(total) = 0.33592E-01 rms(broyden)= 0.33579E-01
rms(prec ) = 0.61066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5721
2.3529 2.3529 0.9018 1.1266 1.1266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.07662229
-Hartree energ DENC = -3094.26082279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72062540
PAW double counting = 5594.75277291 -5533.24076314
entropy T*S EENTRO = 0.01202799
eigenvalues EBANDS = -575.84310687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14749300 eV
energy without entropy = -89.15952100 energy(sigma->0) = -89.15150233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1337565E-02 (-0.9796854E-03)
number of electron 50.0000005 magnetization
augmentation part 2.0438848 magnetization
Broyden mixing:
rms(total) = 0.11747E-01 rms(broyden)= 0.11742E-01
rms(prec ) = 0.33133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5638
2.7402 2.2136 0.9555 1.1660 1.1537 1.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.07662229
-Hartree energ DENC = -3096.22850324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67740698
PAW double counting = 5531.44862713 -5469.89720431
entropy T*S EENTRO = 0.01201839
eigenvalues EBANDS = -573.87294900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14883057 eV
energy without entropy = -89.16084896 energy(sigma->0) = -89.15283670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2312278E-02 (-0.3529426E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0450039 magnetization
Broyden mixing:
rms(total) = 0.12271E-01 rms(broyden)= 0.12270E-01
rms(prec ) = 0.23698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5972
2.7291 2.7291 0.9383 1.2716 1.2716 1.1204 1.1204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.07662229
-Hartree energ DENC = -3098.85998577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75200946
PAW double counting = 5533.33151222 -5471.77180517
entropy T*S EENTRO = 0.01202195
eigenvalues EBANDS = -571.32666901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15114284 eV
energy without entropy = -89.16316479 energy(sigma->0) = -89.15515016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.5556072E-02 (-0.1869752E-03)
number of electron 50.0000005 magnetization
augmentation part 2.0437838 magnetization
Broyden mixing:
rms(total) = 0.65384E-02 rms(broyden)= 0.65364E-02
rms(prec ) = 0.12620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7256
3.9824 2.3300 2.3300 0.9250 1.0803 1.0803 1.0385 1.0385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.07662229
-Hartree energ DENC = -3100.36019575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75332649
PAW double counting = 5524.29526688 -5462.72976904
entropy T*S EENTRO = 0.01206231
eigenvalues EBANDS = -569.83916328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15669892 eV
energy without entropy = -89.16876122 energy(sigma->0) = -89.16071969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2591574E-02 (-0.7921853E-04)
number of electron 50.0000005 magnetization
augmentation part 2.0428918 magnetization
Broyden mixing:
rms(total) = 0.46826E-02 rms(broyden)= 0.46816E-02
rms(prec ) = 0.81056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7800
4.7120 2.5525 2.3367 1.1825 1.1825 0.9025 1.0730 1.0393 1.0393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.07662229
-Hartree energ DENC = -3101.53271295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78833252
PAW double counting = 5534.28845634 -5472.72392373
entropy T*S EENTRO = 0.01206344
eigenvalues EBANDS = -568.70327961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15929049 eV
energy without entropy = -89.17135393 energy(sigma->0) = -89.16331164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.2930363E-02 (-0.6279244E-04)
number of electron 50.0000005 magnetization
augmentation part 2.0427399 magnetization
Broyden mixing:
rms(total) = 0.31610E-02 rms(broyden)= 0.31592E-02
rms(prec ) = 0.50203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7978
5.5516 2.6495 2.1749 1.6072 1.0599 1.0599 1.1201 1.1201 0.9024 0.7325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.07662229
-Hartree energ DENC = -3101.76699409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78274874
PAW double counting = 5531.58665054 -5470.02370834
entropy T*S EENTRO = 0.01205715
eigenvalues EBANDS = -568.46474833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16222085 eV
energy without entropy = -89.17427800 energy(sigma->0) = -89.16623990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1115023E-02 (-0.1095509E-04)
number of electron 50.0000005 magnetization
augmentation part 2.0431905 magnetization
Broyden mixing:
rms(total) = 0.22583E-02 rms(broyden)= 0.22580E-02
rms(prec ) = 0.35373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9023
6.1827 2.9535 2.3874 2.0429 0.9305 1.0267 1.0267 1.1358 1.1358 1.0516
1.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.07662229
-Hartree energ DENC = -3101.72411923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77462689
PAW double counting = 5530.40037027 -5468.83650054
entropy T*S EENTRO = 0.01205744
eigenvalues EBANDS = -568.50154419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16333588 eV
energy without entropy = -89.17539332 energy(sigma->0) = -89.16735502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.1071729E-02 (-0.1640272E-04)
number of electron 50.0000005 magnetization
augmentation part 2.0435962 magnetization
Broyden mixing:
rms(total) = 0.10304E-02 rms(broyden)= 0.10289E-02
rms(prec ) = 0.16823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9419
6.7103 3.1162 2.3349 2.3349 1.6753 1.0236 1.0236 1.1072 1.1072 0.9053
0.9821 0.9821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.07662229
-Hartree energ DENC = -3101.73705200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77119484
PAW double counting = 5531.44216362 -5469.87823867
entropy T*S EENTRO = 0.01206019
eigenvalues EBANDS = -568.48630906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16440761 eV
energy without entropy = -89.17646780 energy(sigma->0) = -89.16842767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.4419493E-03 (-0.5084641E-05)
number of electron 50.0000005 magnetization
augmentation part 2.0433450 magnetization
Broyden mixing:
rms(total) = 0.81238E-03 rms(broyden)= 0.81201E-03
rms(prec ) = 0.11221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9454
7.1297 3.5929 2.5771 2.1721 1.4608 1.0534 1.0534 1.0901 1.0901 0.9268
0.9484 1.0976 1.0976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.07662229
-Hartree energ DENC = -3101.72204118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77099445
PAW double counting = 5532.54724621 -5470.98375476
entropy T*S EENTRO = 0.01206049
eigenvalues EBANDS = -568.50112825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16484955 eV
energy without entropy = -89.17691004 energy(sigma->0) = -89.16886972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.8774274E-04 (-0.9671479E-06)
number of electron 50.0000005 magnetization
augmentation part 2.0433509 magnetization
Broyden mixing:
rms(total) = 0.40138E-03 rms(broyden)= 0.40123E-03
rms(prec ) = 0.58694E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9855
7.2644 3.9739 2.5444 2.1193 1.7702 1.7702 1.0443 1.0443 1.1290 1.1290
1.1674 0.9192 0.9604 0.9604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.07662229
-Hartree energ DENC = -3101.72927031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77098785
PAW double counting = 5532.54267171 -5470.97909019
entropy T*S EENTRO = 0.01205803
eigenvalues EBANDS = -568.49406787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16493730 eV
energy without entropy = -89.17699533 energy(sigma->0) = -89.16895664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 481
total energy-change (2. order) :-0.1035987E-03 (-0.2065877E-05)
number of electron 50.0000005 magnetization
augmentation part 2.0433714 magnetization
Broyden mixing:
rms(total) = 0.56993E-03 rms(broyden)= 0.56957E-03
rms(prec ) = 0.73482E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0031
7.5716 4.5894 2.6498 2.6498 1.9555 1.4813 1.0638 1.0638 1.1173 1.1173
0.9017 0.9490 0.9490 0.9936 0.9936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.07662229
-Hartree energ DENC = -3101.71719967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77061695
PAW double counting = 5532.22301913 -5470.65932208
entropy T*S EENTRO = 0.01205669
eigenvalues EBANDS = -568.50598541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16504090 eV
energy without entropy = -89.17709759 energy(sigma->0) = -89.16905979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2010910E-04 (-0.2931269E-06)
number of electron 50.0000005 magnetization
augmentation part 2.0433319 magnetization
Broyden mixing:
rms(total) = 0.37834E-03 rms(broyden)= 0.37830E-03
rms(prec ) = 0.48321E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9787
7.7185 4.7131 2.8056 2.5454 2.0155 1.5372 1.1349 1.1349 1.0111 1.0111
1.1083 1.1083 0.9387 0.9387 0.9687 0.9687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.07662229
-Hartree energ DENC = -3101.71836453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77077372
PAW double counting = 5532.34787534 -5470.78425384
entropy T*S EENTRO = 0.01205797
eigenvalues EBANDS = -568.50492315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16506101 eV
energy without entropy = -89.17711898 energy(sigma->0) = -89.16908033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.6210264E-05 (-0.4157909E-06)
number of electron 50.0000005 magnetization
augmentation part 2.0433319 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.07662229
-Hartree energ DENC = -3101.72208534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77097554
PAW double counting = 5532.41758469 -5470.85402989
entropy T*S EENTRO = 0.01205889
eigenvalues EBANDS = -568.50134460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16506722 eV
energy without entropy = -89.17712611 energy(sigma->0) = -89.16908685
--------------------------------------------------------------------------------------------------------
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 -79.5440 2 -79.0722 3 -80.0804 4 -80.8458 5 -93.2781
6 -92.7860 7 -93.7326 8 -92.7705 9 -39.8019 10 -39.6915
11 -39.3810 12 -39.2986 13 -40.2220 14 -40.2292 15 -38.7441
16 -38.8910 17 -39.3163 18 -44.1498
E-fermi : -5.0853 XC(G=0): -2.5881 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2192 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
13.655 -16.729 -0.048 -0.022 0.015 0.060 0.028 -0.019
-16.729 20.526 0.061 0.029 -0.019 -0.077 -0.036 0.024
-0.048 0.061 -10.233 0.015 -0.042 12.637 -0.020 0.056
-0.022 0.029 0.015 -10.224 0.061 -0.020 12.626 -0.081
0.015 -0.019 -0.042 0.061 -10.305 0.056 -0.081 12.734
0.060 -0.077 12.637 -0.020 0.056 -15.525 0.027 -0.075
0.028 -0.036 -0.020 12.626 -0.081 0.027 -15.510 0.109
-0.019 0.024 0.056 -0.081 12.734 -0.075 0.109 -15.655
total augmentation occupancy for first ion, spin component: 1
2.998 0.566 0.167 0.078 -0.052 0.068 0.032 -0.021
0.566 0.140 0.156 0.073 -0.049 0.032 0.015 -0.009
0.167 0.156 2.281 -0.032 0.079 0.295 -0.022 0.057
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-0.052 -0.049 0.079 -0.112 2.433 0.057 -0.082 0.394
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0.032 0.015 -0.022 0.286 -0.082 -0.006 0.042 -0.023
-0.021 -0.009 0.057 -0.082 0.394 0.016 -0.023 0.072
------------------------ 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 9.05209 1358.68958 -229.66721 -91.52702 -122.81307 -698.89957
Hartree 770.28543 1726.28719 605.13946 -52.20626 -76.29229 -481.60828
E(xc) -204.29224 -203.26328 -204.53343 -0.02287 -0.28496 -0.69197
Local -1365.17400 -3627.87164 -971.19334 138.16474 192.80720 1163.45882
n-local 13.22515 15.36968 15.41687 -2.58932 0.90795 2.37255
augment 8.07316 5.82752 8.17436 0.73999 0.24048 0.41196
Kinetic 759.47697 713.05604 766.65691 8.34548 5.51919 14.00514
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8203990 -4.3718600 -2.4733146 0.9047324 0.0844973 -0.9513638
in kB -2.9166019 -7.0044950 -3.9626886 1.4495417 0.1353797 -1.5242535
external PRESSURE = -4.6279285 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
-----------------------------------------------------------------------------------------------
-.531E+02 0.201E+03 0.692E+02 0.592E+02 -.220E+03 -.784E+02 -.627E+01 0.196E+02 0.923E+01 0.286E-03 -.139E-02 -.713E-03
-.965E+02 -.354E+02 0.134E+03 0.906E+02 0.380E+02 -.141E+03 0.572E+01 -.261E+01 0.756E+01 -.264E-03 0.534E-03 -.761E-03
0.620E+02 0.717E+02 -.190E+03 -.548E+02 -.800E+02 0.207E+03 -.727E+01 0.831E+01 -.172E+02 -.102E-03 -.251E-03 0.624E-03
0.966E+02 -.105E+03 0.636E+01 -.873E+02 0.878E+02 -.188E+02 -.968E+01 0.176E+02 0.127E+02 -.254E-04 -.111E-03 -.531E-03
0.116E+03 0.145E+03 -.152E+02 -.118E+03 -.148E+03 0.137E+02 0.209E+01 0.237E+01 0.153E+01 0.259E-03 -.347E-04 -.168E-03
-.172E+03 0.665E+02 0.499E+02 0.176E+03 -.662E+02 -.499E+02 -.371E+01 -.407E+00 0.108E-01 -.416E-03 0.272E-03 -.306E-03
0.103E+03 -.793E+02 -.143E+03 -.105E+03 0.803E+02 0.146E+03 0.226E+01 -.994E+00 -.320E+01 0.474E-04 -.613E-04 -.753E-04
-.540E+02 -.150E+03 0.679E+02 0.627E+02 0.157E+03 -.713E+02 -.868E+01 -.645E+01 0.308E+01 0.874E-04 -.529E-03 -.193E-03
0.112E+02 0.415E+02 -.274E+02 -.112E+02 -.438E+02 0.291E+02 0.136E+00 0.257E+01 -.180E+01 -.100E-04 -.123E-03 0.150E-04
0.460E+02 0.154E+02 0.271E+02 -.483E+02 -.153E+02 -.290E+02 0.245E+01 -.168E+00 0.194E+01 -.951E-04 -.271E-04 -.935E-04
-.318E+02 0.205E+02 0.412E+02 0.331E+02 -.216E+02 -.439E+02 -.132E+01 0.113E+01 0.267E+01 0.829E-04 -.115E-03 -.141E-03
-.471E+02 0.702E+01 -.282E+02 0.493E+02 -.694E+01 0.306E+02 -.203E+01 -.111E-01 -.238E+01 0.124E-03 -.348E-04 0.509E-04
0.519E+02 -.131E+02 -.122E+02 -.551E+02 0.136E+02 0.122E+02 0.315E+01 -.561E+00 0.261E+00 -.123E-03 0.107E-04 0.226E-04
-.917E+01 -.232E+02 -.486E+02 0.106E+02 0.245E+02 0.513E+02 -.152E+01 -.128E+01 -.258E+01 0.427E-04 0.737E-04 0.125E-03
0.108E+02 -.448E+02 0.172E+02 -.115E+02 0.465E+02 -.177E+02 0.105E+01 -.198E+01 0.220E+00 0.267E-04 0.104E-03 -.432E-04
-.131E+02 -.229E+02 0.460E+02 0.139E+02 0.235E+02 -.490E+02 -.592E+00 -.555E+00 0.292E+01 0.730E-04 0.403E-04 -.835E-04
-.390E+02 -.303E+02 -.217E+02 0.413E+02 0.315E+02 0.240E+02 -.205E+01 -.107E+01 -.217E+01 0.209E-04 0.789E-04 -.227E-04
0.431E+02 -.931E+02 0.127E+02 -.450E+02 0.993E+02 -.140E+02 0.181E+01 -.660E+01 0.151E+01 0.197E-04 -.107E-03 0.253E-04
-----------------------------------------------------------------------------------------------
0.245E+02 -.288E+02 -.143E+02 -.355E-13 0.142E-13 0.140E-12 -.245E+02 0.288E+02 0.143E+02 0.344E-04 -.167E-02 -.227E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71219 2.24632 4.88564 -0.162451 0.055915 0.030344
5.30143 4.81121 4.19841 -0.124765 -0.031989 -0.070053
3.26909 3.57055 6.75401 -0.016923 0.013444 -0.088817
3.44511 5.95952 5.44351 -0.351206 0.133853 0.290894
3.32654 2.23757 5.75455 -0.127951 0.019098 -0.037475
5.89358 3.32670 4.44430 0.079632 -0.104796 0.098722
2.88061 5.14973 6.83239 0.023559 0.031137 -0.178414
5.02166 6.47209 4.28510 0.019462 0.202998 -0.290442
3.26241 1.01411 6.61699 0.077715 0.219305 -0.110295
2.14949 2.32102 4.83609 0.071057 -0.051925 0.042230
6.50890 2.79503 3.20049 -0.029272 -0.004953 -0.029073
6.86581 3.33827 5.57055 0.127351 0.067974 0.017588
1.41952 5.40973 6.73472 -0.042355 -0.109878 0.259053
3.56066 5.73929 8.01228 -0.098849 -0.029786 0.051878
3.99389 7.71601 4.35338 0.270402 -0.205596 -0.245940
5.33046 6.74628 2.84960 0.182279 0.078612 -0.069032
5.98138 6.95907 5.29358 0.263757 0.118599 0.093318
3.17812 6.91270 5.24499 -0.161441 -0.402012 0.235515
-----------------------------------------------------------------------------------
total drift: 0.003872 -0.002174 0.012835
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.1650672154 eV
energy without entropy= -89.1771261083 energy(sigma->0) = -89.16908685
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.965 0.005 4.209
2 1.233 2.981 0.004 4.218
3 1.236 2.969 0.005 4.210
4 1.250 2.952 0.009 4.210
5 0.672 0.947 0.297 1.915
6 0.670 0.960 0.315 1.944
7 0.678 0.949 0.283 1.911
8 0.660 0.902 0.233 1.794
9 0.150 0.001 0.000 0.151
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.149 0.000 0.000 0.149
16 0.152 0.001 0.000 0.153
17 0.153 0.001 0.000 0.154
18 0.137 0.006 0.000 0.143
--------------------------------------------------
tot 9.14 15.64 1.15 25.92
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.463
User time (sec): 156.643
System time (sec): 0.820
Elapsed time (sec): 157.655
Maximum memory used (kb): 894144.
Average memory used (kb): N/A
Minor page faults: 179891
Major page faults: 0
Voluntary context switches: 3206