./iterations/neb0_image05_iter87_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 00:32:03
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 1.63 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 0.344 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 1.63 3 1.67
6 0.589 0.333 0.445- 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 1.48 16 1.49 15 1.61 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 0.400 0.772 0.435- 8 1.61
16 0.533 0.675 0.285- 8 1.49
17 0.598 0.696 0.529- 8 1.48
18 0.318 0.691 0.525- 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)
0.471200140 0.224649950 0.488651660
0.530223860 0.481157820 0.419855370
0.326885340 0.357059660 0.675345740
0.344273460 0.595880980 0.544347790
0.332666980 0.223748660 0.575412750
0.589414000 0.332824110 0.444504630
0.288033720 0.514993380 0.683139040
0.501999290 0.647327620 0.428541670
0.326252630 0.101358110 0.661646620
0.214908100 0.232031370 0.483608130
0.650791370 0.279529590 0.320127210
0.686717790 0.333653720 0.557119380
0.141993440 0.540946940 0.673468030
0.356156630 0.573971460 0.800973270
0.399813700 0.771737800 0.435308940
0.532848360 0.674618470 0.285009260
0.598232960 0.695970720 0.529330740
0.317674320 0.691057560 0.524667760
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)
0.47120014 0.22464995 0.48865166
0.53022386 0.48115782 0.41985537
0.32688534 0.35705966 0.67534574
0.34427346 0.59588098 0.54434779
0.33266698 0.22374866 0.57541275
0.58941400 0.33282411 0.44450463
0.28803372 0.51499338 0.68313904
0.50199929 0.64732762 0.42854167
0.32625263 0.10135811 0.66164662
0.21490810 0.23203137 0.48360813
0.65079137 0.27952959 0.32012721
0.68671779 0.33365372 0.55711938
0.14199344 0.54094694 0.67346803
0.35615663 0.57397146 0.80097327
0.39981370 0.77173780 0.43530894
0.53284836 0.67461847 0.28500926
0.59823296 0.69597072 0.52933074
0.31767432 0.69105756 0.52466776
position of ions in cartesian coordinates (Angst):
4.71200140 2.24649950 4.88651660
5.30223860 4.81157820 4.19855370
3.26885340 3.57059660 6.75345740
3.44273460 5.95880980 5.44347790
3.32666980 2.23748660 5.75412750
5.89414000 3.32824110 4.44504630
2.88033720 5.14993380 6.83139040
5.01999290 6.47327620 4.28541670
3.26252630 1.01358110 6.61646620
2.14908100 2.32031370 4.83608130
6.50791370 2.79529590 3.20127210
6.86717790 3.33653720 5.57119380
1.41993440 5.40946940 6.73468030
3.56156630 5.73971460 8.00973270
3.99813700 7.71737800 4.35308940
5.32848360 6.74618470 2.85009260
5.98232960 6.95970720 5.29330740
3.17674320 6.91057560 5.24667760
--------------------------------------------------------------------------------------------------------
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) : 0.3733111E+03 (-0.1430701E+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 = 1138.40655393
-Hartree energ DENC = -2930.97212810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64594255
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00183826
eigenvalues EBANDS = -267.49591398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.31111065 eV
energy without entropy = 373.30927239 energy(sigma->0) = 373.31049790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.3698841E+03 (-0.3575523E+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 = 1138.40655393
-Hartree energ DENC = -2930.97212810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64594255
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00434164
eigenvalues EBANDS = -637.38249978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.42702824 eV
energy without entropy = 3.42268659 energy(sigma->0) = 3.42558102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9756252E+02 (-0.9721811E+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 = 1138.40655393
-Hartree energ DENC = -2930.97212810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64594255
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01176885
eigenvalues EBANDS = -734.95244531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.13549009 eV
energy without entropy = -94.14725894 energy(sigma->0) = -94.13941304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4560785E+01 (-0.4549671E+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 = 1138.40655393
-Hartree energ DENC = -2930.97212810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64594255
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159816
eigenvalues EBANDS = -739.51305941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.69627488 eV
energy without entropy = -98.70787304 energy(sigma->0) = -98.70014093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9925041E-01 (-0.9920758E-01)
number of electron 50.0000014 magnetization
augmentation part 2.6593690 magnetization
Broyden mixing:
rms(total) = 0.21828E+01 rms(broyden)= 0.21819E+01
rms(prec ) = 0.26841E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40655393
-Hartree energ DENC = -2930.97212810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64594255
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159774
eigenvalues EBANDS = -739.61230939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.79552528 eV
energy without entropy = -98.80712302 energy(sigma->0) = -98.79939120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8291655E+01 (-0.2866081E+01)
number of electron 50.0000010 magnetization
augmentation part 2.1121837 magnetization
Broyden mixing:
rms(total) = 0.11179E+01 rms(broyden)= 0.11175E+01
rms(prec ) = 0.12580E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1929
1.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40655393
-Hartree energ DENC = -3029.62796116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.12535388
PAW double counting = 3060.46048709 -2998.78791421
entropy T*S EENTRO = 0.01398187
eigenvalues EBANDS = -637.72952251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50386991 eV
energy without entropy = -90.51785178 energy(sigma->0) = -90.50853054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8690200E+00 (-0.1801828E+00)
number of electron 50.0000008 magnetization
augmentation part 2.0262351 magnetization
Broyden mixing:
rms(total) = 0.46789E+00 rms(broyden)= 0.46783E+00
rms(prec ) = 0.57677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2838
1.1337 1.4338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40655393
-Hartree energ DENC = -3055.55755499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20252273
PAW double counting = 4603.92099236 -4542.35404236
entropy T*S EENTRO = 0.01269512
eigenvalues EBANDS = -612.90116794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.63484995 eV
energy without entropy = -89.64754507 energy(sigma->0) = -89.63908166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3893747E+00 (-0.6235148E-01)
number of electron 50.0000008 magnetization
augmentation part 2.0470274 magnetization
Broyden mixing:
rms(total) = 0.15535E+00 rms(broyden)= 0.15534E+00
rms(prec ) = 0.21919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4521
2.1445 1.1059 1.1059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40655393
-Hartree energ DENC = -3070.45505492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42780874
PAW double counting = 5293.15180506 -5231.57947399
entropy T*S EENTRO = 0.01184051
eigenvalues EBANDS = -598.84410576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.24547523 eV
energy without entropy = -89.25731575 energy(sigma->0) = -89.24942207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8307613E-01 (-0.1228529E-01)
number of electron 50.0000008 magnetization
augmentation part 2.0513136 magnetization
Broyden mixing:
rms(total) = 0.44622E-01 rms(broyden)= 0.44600E-01
rms(prec ) = 0.93150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4879
2.3668 1.1538 1.1538 1.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40655393
-Hartree energ DENC = -3085.45779962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35098593
PAW double counting = 5544.87100026 -5483.34222672
entropy T*S EENTRO = 0.01188250
eigenvalues EBANDS = -584.63794658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16239911 eV
energy without entropy = -89.17428161 energy(sigma->0) = -89.16635994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1213953E-01 (-0.4921230E-02)
number of electron 50.0000008 magnetization
augmentation part 2.0393645 magnetization
Broyden mixing:
rms(total) = 0.33684E-01 rms(broyden)= 0.33670E-01
rms(prec ) = 0.61118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5725
2.3525 2.3525 0.9022 1.1275 1.1275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40655393
-Hartree energ DENC = -3094.49228660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73267605
PAW double counting = 5599.36454939 -5537.85496870
entropy T*S EENTRO = 0.01207704
eigenvalues EBANDS = -575.95401188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15025958 eV
energy without entropy = -89.16233662 energy(sigma->0) = -89.15428526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1349287E-02 (-0.9897281E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0443688 magnetization
Broyden mixing:
rms(total) = 0.11724E-01 rms(broyden)= 0.11719E-01
rms(prec ) = 0.33117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5646
2.7430 2.2154 0.9547 1.1666 1.1540 1.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40655393
-Hartree energ DENC = -3096.42945923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68767382
PAW double counting = 5535.81007579 -5474.26086474
entropy T*S EENTRO = 0.01206770
eigenvalues EBANDS = -574.01280733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15160887 eV
energy without entropy = -89.16367657 energy(sigma->0) = -89.15563144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2301116E-02 (-0.3547643E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0454927 magnetization
Broyden mixing:
rms(total) = 0.12349E-01 rms(broyden)= 0.12347E-01
rms(prec ) = 0.23740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5977
2.7294 2.7294 0.9380 1.2724 1.2724 1.1211 1.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40655393
-Hartree energ DENC = -3099.06788330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76260255
PAW double counting = 5537.78363890 -5476.22615152
entropy T*S EENTRO = 0.01207261
eigenvalues EBANDS = -571.45989435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15390999 eV
energy without entropy = -89.16598259 energy(sigma->0) = -89.15793419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.5599529E-02 (-0.1947225E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0441739 magnetization
Broyden mixing:
rms(total) = 0.66146E-02 rms(broyden)= 0.66125E-02
rms(prec ) = 0.12655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7251
3.9834 2.3676 2.2943 0.9248 1.0865 1.0865 1.0286 1.0286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40655393
-Hartree energ DENC = -3100.57397103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76423836
PAW double counting = 5528.96302698 -5467.39999923
entropy T*S EENTRO = 0.01211782
eigenvalues EBANDS = -569.96662754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15950951 eV
energy without entropy = -89.17162734 energy(sigma->0) = -89.16354879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2550261E-02 (-0.7909936E-04)
number of electron 50.0000008 magnetization
augmentation part 2.0433192 magnetization
Broyden mixing:
rms(total) = 0.48035E-02 rms(broyden)= 0.48025E-02
rms(prec ) = 0.82105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7771
4.7091 2.5544 2.3346 1.1817 1.1817 0.9023 1.0694 1.0306 1.0306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40655393
-Hartree energ DENC = -3101.73772023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79913604
PAW double counting = 5538.82783861 -5477.26568678
entropy T*S EENTRO = 0.01211852
eigenvalues EBANDS = -568.83945106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16205978 eV
energy without entropy = -89.17417830 energy(sigma->0) = -89.16609928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.2873689E-02 (-0.6283741E-04)
number of electron 50.0000008 magnetization
augmentation part 2.0431725 magnetization
Broyden mixing:
rms(total) = 0.31809E-02 rms(broyden)= 0.31790E-02
rms(prec ) = 0.50693E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7908
5.5185 2.6462 2.1742 1.5685 1.0566 1.0566 1.1248 1.1248 0.9020 0.7354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40655393
-Hartree energ DENC = -3101.97586870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79415961
PAW double counting = 5536.20779798 -5474.64721308
entropy T*S EENTRO = 0.01211167
eigenvalues EBANDS = -568.59762608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16493346 eV
energy without entropy = -89.17704513 energy(sigma->0) = -89.16897069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1149765E-02 (-0.1155926E-04)
number of electron 50.0000008 magnetization
augmentation part 2.0436510 magnetization
Broyden mixing:
rms(total) = 0.22347E-02 rms(broyden)= 0.22342E-02
rms(prec ) = 0.35294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9007
6.1672 2.9589 2.4024 2.0343 0.9317 1.0283 1.0283 1.1353 1.1353 1.0433
1.0433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40655393
-Hartree energ DENC = -3101.92753221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78556548
PAW double counting = 5534.88614847 -5473.32458388
entropy T*S EENTRO = 0.01211190
eigenvalues EBANDS = -568.63949811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16608323 eV
energy without entropy = -89.17819513 energy(sigma->0) = -89.17012053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1096217E-02 (-0.1579278E-04)
number of electron 50.0000008 magnetization
augmentation part 2.0440520 magnetization
Broyden mixing:
rms(total) = 0.10383E-02 rms(broyden)= 0.10371E-02
rms(prec ) = 0.16789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9410
6.7059 3.1246 2.3449 2.3449 1.6542 1.0201 1.0201 1.1022 1.1022 0.9062
0.9830 0.9830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40655393
-Hartree energ DENC = -3101.94504506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78218270
PAW double counting = 5535.93362220 -5474.37204598
entropy T*S EENTRO = 0.01211460
eigenvalues EBANDS = -568.61971303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16717945 eV
energy without entropy = -89.17929404 energy(sigma->0) = -89.17121765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4403641E-03 (-0.5223260E-05)
number of electron 50.0000008 magnetization
augmentation part 2.0438023 magnetization
Broyden mixing:
rms(total) = 0.83280E-03 rms(broyden)= 0.83239E-03
rms(prec ) = 0.11478E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9422
7.1296 3.5747 2.5635 2.1790 1.0550 1.0550 1.4459 1.0891 1.0891 0.9256
0.9644 1.0888 1.0888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40655393
-Hartree energ DENC = -3101.92685613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78180968
PAW double counting = 5537.11264110 -5475.55145039
entropy T*S EENTRO = 0.01211559
eigenvalues EBANDS = -568.63758478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16761981 eV
energy without entropy = -89.17973540 energy(sigma->0) = -89.17165834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.8906550E-04 (-0.9410722E-06)
number of electron 50.0000008 magnetization
augmentation part 2.0438015 magnetization
Broyden mixing:
rms(total) = 0.39189E-03 rms(broyden)= 0.39175E-03
rms(prec ) = 0.57831E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9860
7.2533 3.9466 2.5501 2.0901 1.8218 1.8218 1.0422 1.0422 1.1238 1.1238
1.1481 0.9202 0.9601 0.9601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40655393
-Hartree energ DENC = -3101.93540776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78191288
PAW double counting = 5537.11922288 -5475.55798679
entropy T*S EENTRO = 0.01211277
eigenvalues EBANDS = -568.62926798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16770888 eV
energy without entropy = -89.17982165 energy(sigma->0) = -89.17174647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 481
total energy-change (2. order) :-0.1055107E-03 (-0.2174296E-05)
number of electron 50.0000008 magnetization
augmentation part 2.0438246 magnetization
Broyden mixing:
rms(total) = 0.60074E-03 rms(broyden)= 0.60037E-03
rms(prec ) = 0.77014E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0037
7.5878 4.6027 2.6389 2.6389 1.9541 1.5018 1.0643 1.0643 1.1186 1.1186
0.9026 0.9522 0.9522 0.9795 0.9795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40655393
-Hartree energ DENC = -3101.92497600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78161812
PAW double counting = 5536.81817940 -5475.25684820
entropy T*S EENTRO = 0.01211111
eigenvalues EBANDS = -568.63960394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16781439 eV
energy without entropy = -89.17992550 energy(sigma->0) = -89.17185142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1875909E-04 (-0.2852631E-06)
number of electron 50.0000008 magnetization
augmentation part 2.0437843 magnetization
Broyden mixing:
rms(total) = 0.38507E-03 rms(broyden)= 0.38503E-03
rms(prec ) = 0.49095E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9763
7.7222 4.7159 2.8196 2.5255 2.0056 1.5287 1.1396 1.1396 1.0040 1.0040
1.1086 1.1086 0.9399 0.9399 0.9596 0.9596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40655393
-Hartree energ DENC = -3101.92529004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78171849
PAW double counting = 5536.93657363 -5475.37531448
entropy T*S EENTRO = 0.01211258
eigenvalues EBANDS = -568.63933845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16783315 eV
energy without entropy = -89.17994573 energy(sigma->0) = -89.17187067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.6490684E-05 (-0.4654295E-06)
number of electron 50.0000008 magnetization
augmentation part 2.0437843 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40655393
-Hartree energ DENC = -3101.92861111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78190140
PAW double counting = 5536.99420133 -5475.43300001
entropy T*S EENTRO = 0.01211374
eigenvalues EBANDS = -568.63615011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16783964 eV
energy without entropy = -89.17995338 energy(sigma->0) = -89.17187755
--------------------------------------------------------------------------------------------------------
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 -79.5381 2 -79.0744 3 -80.0778 4 -80.8654 5 -93.2721
6 -92.7847 7 -93.7324 8 -92.7713 9 -39.7953 10 -39.6871
11 -39.3776 12 -39.2975 13 -40.2262 14 -40.2318 15 -38.7550
16 -38.8909 17 -39.3092 18 -44.1910
E-fermi : -5.0908 XC(G=0): -2.5877 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2473 2.00000
2 -24.2141 2.00000
3 -23.6205 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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-0.021 -0.010 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 9.82464 1358.93897 -230.35922 -91.98134 -123.29197 -698.61466
Hartree 770.99051 1726.34219 604.58598 -52.27424 -76.48704 -481.46050
E(xc) -204.30705 -203.27692 -204.54787 -0.02029 -0.28353 -0.68976
Local -1366.70287 -3628.10826 -969.95433 138.65047 193.43759 1163.02264
n-local 13.24327 15.36615 15.39676 -2.64237 0.89314 2.36564
augment 8.07568 5.82569 8.17991 0.74581 0.24226 0.41137
Kinetic 759.57748 713.03529 766.77013 8.36432 5.55952 13.96134
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7652819 -4.3438298 -2.3955808 0.8423611 0.0699695 -1.0039209
in kB -2.8282946 -6.9595856 -3.8381452 1.3496118 0.1121035 -1.6084594
external PRESSURE = -4.5420085 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
-----------------------------------------------------------------------------------------------
-.534E+02 0.200E+03 0.693E+02 0.596E+02 -.220E+03 -.785E+02 -.635E+01 0.195E+02 0.925E+01 0.249E-03 -.135E-02 -.687E-03
-.965E+02 -.357E+02 0.134E+03 0.907E+02 0.384E+02 -.141E+03 0.568E+01 -.270E+01 0.762E+01 -.259E-03 0.578E-03 -.811E-03
0.621E+02 0.717E+02 -.190E+03 -.548E+02 -.800E+02 0.207E+03 -.727E+01 0.832E+01 -.172E+02 -.105E-03 -.232E-03 0.621E-03
0.966E+02 -.105E+03 0.688E+01 -.873E+02 0.876E+02 -.194E+02 -.968E+01 0.177E+02 0.127E+02 -.233E-04 -.106E-03 -.520E-03
0.116E+03 0.145E+03 -.153E+02 -.118E+03 -.148E+03 0.137E+02 0.203E+01 0.236E+01 0.156E+01 0.170E-03 -.340E-04 -.126E-03
-.172E+03 0.667E+02 0.497E+02 0.176E+03 -.663E+02 -.496E+02 -.372E+01 -.475E+00 0.656E-01 -.398E-03 0.482E-03 -.359E-03
0.103E+03 -.791E+02 -.143E+03 -.105E+03 0.801E+02 0.146E+03 0.226E+01 -.104E+01 -.317E+01 0.350E-04 -.631E-04 -.564E-04
-.538E+02 -.150E+03 0.678E+02 0.625E+02 0.156E+03 -.712E+02 -.863E+01 -.656E+01 0.312E+01 0.118E-03 -.666E-03 -.208E-03
0.112E+02 0.415E+02 -.274E+02 -.112E+02 -.438E+02 0.291E+02 0.135E+00 0.257E+01 -.180E+01 -.154E-04 -.124E-03 0.163E-04
0.460E+02 0.154E+02 0.271E+02 -.483E+02 -.153E+02 -.290E+02 0.245E+01 -.166E+00 0.193E+01 -.100E-03 -.263E-04 -.919E-04
-.318E+02 0.205E+02 0.413E+02 0.331E+02 -.217E+02 -.440E+02 -.132E+01 0.114E+01 0.267E+01 0.863E-04 -.105E-03 -.145E-03
-.471E+02 0.707E+01 -.282E+02 0.492E+02 -.700E+01 0.306E+02 -.203E+01 -.257E-02 -.238E+01 0.128E-03 -.258E-04 0.491E-04
0.520E+02 -.131E+02 -.122E+02 -.552E+02 0.136E+02 0.122E+02 0.315E+01 -.561E+00 0.260E+00 -.122E-03 0.985E-05 0.236E-04
-.922E+01 -.232E+02 -.487E+02 0.107E+02 0.245E+02 0.513E+02 -.153E+01 -.128E+01 -.258E+01 0.412E-04 0.729E-04 0.123E-03
0.107E+02 -.448E+02 0.171E+02 -.115E+02 0.466E+02 -.176E+02 0.105E+01 -.200E+01 0.218E+00 0.193E-04 0.107E-03 -.422E-04
-.131E+02 -.229E+02 0.460E+02 0.139E+02 0.235E+02 -.490E+02 -.593E+00 -.554E+00 0.292E+01 0.746E-04 0.280E-04 -.838E-04
-.390E+02 -.302E+02 -.217E+02 0.413E+02 0.314E+02 0.240E+02 -.205E+01 -.107E+01 -.216E+01 0.216E-04 0.713E-04 -.219E-04
0.431E+02 -.934E+02 0.127E+02 -.451E+02 0.997E+02 -.140E+02 0.182E+01 -.667E+01 0.152E+01 0.124E-04 -.804E-04 0.193E-04
-----------------------------------------------------------------------------------------------
0.246E+02 -.286E+02 -.146E+02 -.284E-13 0.711E-13 0.112E-12 -.246E+02 0.286E+02 0.146E+02 -.654E-04 -.146E-02 -.230E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71200 2.24650 4.88652 -0.122904 0.077627 0.010301
5.30224 4.81158 4.19855 -0.145380 0.011016 -0.063592
3.26885 3.57060 6.75346 -0.020066 0.023180 -0.088008
3.44273 5.95881 5.44348 -0.311279 0.120048 0.248330
3.32667 2.23749 5.75413 -0.145229 0.012645 -0.023423
5.89414 3.32824 4.44505 0.069185 -0.160422 0.110783
2.88034 5.14993 6.83139 0.018347 -0.005190 -0.145139
5.01999 6.47328 4.28542 0.071557 0.183011 -0.286299
3.26253 1.01358 6.61647 0.076674 0.223599 -0.110905
2.14908 2.32031 4.83608 0.072518 -0.050587 0.042171
6.50791 2.79530 3.20127 -0.025439 -0.004085 -0.032267
6.86718 3.33654 5.57119 0.120827 0.073872 0.013095
1.41993 5.40947 6.73468 -0.056817 -0.107111 0.260390
3.56157 5.73971 8.00973 -0.095246 -0.025240 0.061929
3.99814 7.71738 4.35309 0.241918 -0.204517 -0.231097
5.32848 6.74618 2.85009 0.184547 0.076370 -0.078748
5.98233 6.95971 5.29331 0.250242 0.109543 0.083188
3.17674 6.91058 5.24668 -0.183455 -0.353757 0.229292
-----------------------------------------------------------------------------------
total drift: 0.002451 -0.006055 0.011896
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.1678396366 eV
energy without entropy= -89.1799533765 energy(sigma->0) = -89.17187755
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.968 0.005 4.210
4 1.250 2.954 0.009 4.212
5 0.672 0.947 0.297 1.916
6 0.670 0.959 0.315 1.944
7 0.678 0.950 0.284 1.912
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 0.150
16 0.152 0.001 0.000 0.153
17 0.153 0.001 0.000 0.154
18 0.138 0.006 0.000 0.144
--------------------------------------------------
tot 9.14 15.64 1.15 25.93
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): 159.162
User time (sec): 158.374
System time (sec): 0.788
Elapsed time (sec): 159.214
Maximum memory used (kb): 894620.
Average memory used (kb): N/A
Minor page faults: 135772
Major page faults: 0
Voluntary context switches: 2271