iterations/neb0_image09_iter26_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:40:36
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 0.472 0.215 0.495- 6 1.64 5 1.64
2 0.559 0.451 0.401- 6 1.64 8 1.64
3 0.328 0.356 0.674- 5 1.64 7 1.64
4 0.369 0.586 0.536- 8 1.63 7 1.68
5 0.336 0.218 0.587- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.603 0.299 0.444- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.295 0.517 0.670- 14 1.48 13 1.48 3 1.64 4 1.68
8 0.507 0.599 0.450- 17 1.49 16 1.50 4 1.63 2 1.64
9 0.342 0.105 0.684- 5 1.49
10 0.218 0.208 0.497- 5 1.49
11 0.659 0.228 0.326- 6 1.49
12 0.703 0.307 0.555- 6 1.49
13 0.148 0.534 0.662- 7 1.48
14 0.346 0.573 0.797- 7 1.48
15 0.322 0.881 0.414- 18 0.72
16 0.487 0.675 0.323- 8 1.50
17 0.609 0.665 0.535- 8 1.49
18 0.307 0.856 0.480- 15 0.72
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)
0.471646340 0.214823930 0.494883020
0.558707700 0.451032800 0.400914930
0.328345800 0.356088150 0.674364380
0.368929300 0.586475490 0.536446610
0.336150370 0.217577650 0.587423630
0.603056170 0.298945090 0.444463770
0.294940510 0.517042860 0.670074660
0.506511630 0.598980850 0.450320960
0.342325220 0.104715330 0.684210850
0.217919970 0.207615390 0.496863640
0.658559610 0.228267280 0.326119790
0.702943710 0.307240560 0.554773650
0.148230920 0.533975590 0.661758360
0.346066850 0.572837600 0.797063330
0.322334740 0.880807980 0.414349650
0.487224930 0.674735530 0.322751300
0.609307680 0.665478190 0.534599220
0.306884710 0.855877680 0.479676240
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)
0.47164634 0.21482393 0.49488302
0.55870770 0.45103280 0.40091493
0.32834580 0.35608815 0.67436438
0.36892930 0.58647549 0.53644661
0.33615037 0.21757765 0.58742363
0.60305617 0.29894509 0.44446377
0.29494051 0.51704286 0.67007466
0.50651163 0.59898085 0.45032096
0.34232522 0.10471533 0.68421085
0.21791997 0.20761539 0.49686364
0.65855961 0.22826728 0.32611979
0.70294371 0.30724056 0.55477365
0.14823092 0.53397559 0.66175836
0.34606685 0.57283760 0.79706333
0.32233474 0.88080798 0.41434965
0.48722493 0.67473553 0.32275130
0.60930768 0.66547819 0.53459922
0.30688471 0.85587768 0.47967624
position of ions in cartesian coordinates (Angst):
4.71646340 2.14823930 4.94883020
5.58707700 4.51032800 4.00914930
3.28345800 3.56088150 6.74364380
3.68929300 5.86475490 5.36446610
3.36150370 2.17577650 5.87423630
6.03056170 2.98945090 4.44463770
2.94940510 5.17042860 6.70074660
5.06511630 5.98980850 4.50320960
3.42325220 1.04715330 6.84210850
2.17919970 2.07615390 4.96863640
6.58559610 2.28267280 3.26119790
7.02943710 3.07240560 5.54773650
1.48230920 5.33975590 6.61758360
3.46066850 5.72837600 7.97063330
3.22334740 8.80807980 4.14349650
4.87224930 6.74735530 3.22751300
6.09307680 6.65478190 5.34599220
3.06884710 8.55877680 4.79676240
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1340
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3746544E+03 (-0.1428635E+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 = 1078.40150325
-Hartree energ DENC = -2869.12488089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09195613
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01692543
eigenvalues EBANDS = -267.45589707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.65442484 eV
energy without entropy = 374.63749940 energy(sigma->0) = 374.64878303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.3726601E+03 (-0.3601203E+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 = 1078.40150325
-Hartree energ DENC = -2869.12488089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09195613
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00399608
eigenvalues EBANDS = -640.10302065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.99437190 eV
energy without entropy = 1.99037582 energy(sigma->0) = 1.99303987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9890309E+02 (-0.9858020E+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 = 1078.40150325
-Hartree energ DENC = -2869.12488089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09195613
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01434969
eigenvalues EBANDS = -739.01646194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.90871578 eV
energy without entropy = -96.92306546 energy(sigma->0) = -96.91349901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4355330E+01 (-0.4345662E+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 = 1078.40150325
-Hartree energ DENC = -2869.12488089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09195613
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01808625
eigenvalues EBANDS = -743.37552841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26404568 eV
energy without entropy = -101.28213193 energy(sigma->0) = -101.27007443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8417373E-01 (-0.8413306E-01)
number of electron 49.9999952 magnetization
augmentation part 2.7032947 magnetization
Broyden mixing:
rms(total) = 0.22769E+01 rms(broyden)= 0.22760E+01
rms(prec ) = 0.27820E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40150325
-Hartree energ DENC = -2869.12488089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09195613
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01776366
eigenvalues EBANDS = -743.45937955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34821941 eV
energy without entropy = -101.36598307 energy(sigma->0) = -101.35414063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8722233E+01 (-0.3093272E+01)
number of electron 49.9999957 magnetization
augmentation part 2.1338315 magnetization
Broyden mixing:
rms(total) = 0.11976E+01 rms(broyden)= 0.11973E+01
rms(prec ) = 0.13315E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
1.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40150325
-Hartree energ DENC = -2971.26962448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95070983
PAW double counting = 3156.99433816 -3095.38767990
entropy T*S EENTRO = 0.01589602
eigenvalues EBANDS = -637.96628088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62598681 eV
energy without entropy = -92.64188283 energy(sigma->0) = -92.63128549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8990617E+00 (-0.1697924E+00)
number of electron 49.9999957 magnetization
augmentation part 2.0486279 magnetization
Broyden mixing:
rms(total) = 0.47868E+00 rms(broyden)= 0.47861E+00
rms(prec ) = 0.58329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
1.1033 1.4431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40150325
-Hartree energ DENC = -2997.69815752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14769792
PAW double counting = 4880.09338844 -4818.61114989
entropy T*S EENTRO = 0.01421748
eigenvalues EBANDS = -612.70957602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72692515 eV
energy without entropy = -91.74114263 energy(sigma->0) = -91.73166431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3797668E+00 (-0.5329212E-01)
number of electron 49.9999958 magnetization
augmentation part 2.0660573 magnetization
Broyden mixing:
rms(total) = 0.16551E+00 rms(broyden)= 0.16550E+00
rms(prec ) = 0.22481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4749
2.2019 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40150325
-Hartree energ DENC = -3013.57742392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46622082
PAW double counting = 5641.90147033 -5580.43603958
entropy T*S EENTRO = 0.01335663
eigenvalues EBANDS = -597.75139704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34715831 eV
energy without entropy = -91.36051494 energy(sigma->0) = -91.35161052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8349734E-01 (-0.1379839E-01)
number of electron 49.9999958 magnetization
augmentation part 2.0689775 magnetization
Broyden mixing:
rms(total) = 0.43171E-01 rms(broyden)= 0.43147E-01
rms(prec ) = 0.86442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5754
2.4028 1.0952 1.0952 1.7085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40150325
-Hartree energ DENC = -3029.45365834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47674008
PAW double counting = 5946.73648526 -5885.32319719
entropy T*S EENTRO = 0.01330563
eigenvalues EBANDS = -582.74999086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26366097 eV
energy without entropy = -91.27696661 energy(sigma->0) = -91.26809619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8563317E-02 (-0.4304573E-02)
number of electron 49.9999958 magnetization
augmentation part 2.0585816 magnetization
Broyden mixing:
rms(total) = 0.29535E-01 rms(broyden)= 0.29524E-01
rms(prec ) = 0.53271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6339
2.4563 2.4563 0.9430 1.1569 1.1569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40150325
-Hartree energ DENC = -3039.14155707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84843032
PAW double counting = 5952.40877727 -5891.01047698
entropy T*S EENTRO = 0.01352641
eigenvalues EBANDS = -573.41045205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25509766 eV
energy without entropy = -91.26862407 energy(sigma->0) = -91.25960646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3891472E-02 (-0.1132409E-02)
number of electron 49.9999958 magnetization
augmentation part 2.0648877 magnetization
Broyden mixing:
rms(total) = 0.12857E-01 rms(broyden)= 0.12850E-01
rms(prec ) = 0.29379E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6276
2.7077 2.2847 1.5073 0.9399 1.1628 1.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40150325
-Hartree energ DENC = -3040.68648707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77833697
PAW double counting = 5880.51864354 -5819.07583777
entropy T*S EENTRO = 0.01351279
eigenvalues EBANDS = -571.84381204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25898913 eV
energy without entropy = -91.27250192 energy(sigma->0) = -91.26349339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3191126E-02 (-0.2533832E-03)
number of electron 49.9999958 magnetization
augmentation part 2.0660440 magnetization
Broyden mixing:
rms(total) = 0.11648E-01 rms(broyden)= 0.11647E-01
rms(prec ) = 0.20281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7708
3.5419 2.5003 2.0751 1.1611 1.1611 0.9685 0.9877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40150325
-Hartree energ DENC = -3043.42823323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85980877
PAW double counting = 5889.66310108 -5828.21488675
entropy T*S EENTRO = 0.01349274
eigenvalues EBANDS = -569.19211731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26218026 eV
energy without entropy = -91.27567299 energy(sigma->0) = -91.26667783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3985852E-02 (-0.2027086E-03)
number of electron 49.9999958 magnetization
augmentation part 2.0629675 magnetization
Broyden mixing:
rms(total) = 0.44255E-02 rms(broyden)= 0.44205E-02
rms(prec ) = 0.90033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7882
4.1285 2.5307 2.1249 0.9546 1.1476 1.1178 1.1506 1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40150325
-Hartree energ DENC = -3045.42435279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89381276
PAW double counting = 5896.35748529 -5834.91205890
entropy T*S EENTRO = 0.01353767
eigenvalues EBANDS = -567.23124459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26616611 eV
energy without entropy = -91.27970378 energy(sigma->0) = -91.27067866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2911224E-02 (-0.5082231E-04)
number of electron 49.9999958 magnetization
augmentation part 2.0635670 magnetization
Broyden mixing:
rms(total) = 0.27360E-02 rms(broyden)= 0.27347E-02
rms(prec ) = 0.53778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9406
5.5284 2.6509 2.4400 1.5076 0.9203 1.1079 1.1079 1.1012 1.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40150325
-Hartree energ DENC = -3045.76861642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88634841
PAW double counting = 5895.78753515 -5834.34055838
entropy T*S EENTRO = 0.01357681
eigenvalues EBANDS = -566.88401735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26907733 eV
energy without entropy = -91.28265414 energy(sigma->0) = -91.27360293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2015973E-02 (-0.2213923E-04)
number of electron 49.9999958 magnetization
augmentation part 2.0628580 magnetization
Broyden mixing:
rms(total) = 0.30664E-02 rms(broyden)= 0.30658E-02
rms(prec ) = 0.43880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9145
5.9013 2.6900 2.2383 1.8402 0.9491 0.9491 1.1219 1.1219 1.1663 1.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40150325
-Hartree energ DENC = -3046.08114373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89295459
PAW double counting = 5899.99999956 -5838.55603120
entropy T*S EENTRO = 0.01357796
eigenvalues EBANDS = -566.57710493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27109330 eV
energy without entropy = -91.28467127 energy(sigma->0) = -91.27561929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1050906E-02 (-0.1878981E-04)
number of electron 49.9999958 magnetization
augmentation part 2.0637063 magnetization
Broyden mixing:
rms(total) = 0.11490E-02 rms(broyden)= 0.11471E-02
rms(prec ) = 0.20879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0294
6.9262 3.2219 2.4931 2.0706 1.3478 1.1491 1.1491 0.9387 0.9387 1.0442
1.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40150325
-Hartree energ DENC = -3045.92323905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87927734
PAW double counting = 5893.34441519 -5831.89764843
entropy T*S EENTRO = 0.01356365
eigenvalues EBANDS = -566.72516735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27214421 eV
energy without entropy = -91.28570786 energy(sigma->0) = -91.27666543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 578
total energy-change (2. order) :-0.6163433E-03 (-0.5540118E-05)
number of electron 49.9999958 magnetization
augmentation part 2.0638141 magnetization
Broyden mixing:
rms(total) = 0.13809E-02 rms(broyden)= 0.13807E-02
rms(prec ) = 0.17993E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0013
7.1121 3.3906 2.5045 2.1346 1.6219 1.1134 1.1134 1.1382 1.1382 0.9529
0.9529 0.8433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40150325
-Hartree energ DENC = -3045.91312070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87817603
PAW double counting = 5893.59955153 -5832.15286627
entropy T*S EENTRO = 0.01356701
eigenvalues EBANDS = -566.73472260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27276055 eV
energy without entropy = -91.28632756 energy(sigma->0) = -91.27728289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1814018E-03 (-0.3404943E-05)
number of electron 49.9999958 magnetization
augmentation part 2.0636365 magnetization
Broyden mixing:
rms(total) = 0.80648E-03 rms(broyden)= 0.80586E-03
rms(prec ) = 0.10532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0097
7.3026 3.8213 2.4014 2.4014 1.7992 0.9503 0.9503 1.0723 1.0723 1.1255
1.1255 1.0522 1.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40150325
-Hartree energ DENC = -3045.91957873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87913761
PAW double counting = 5894.39639558 -5832.95000451
entropy T*S EENTRO = 0.01357731
eigenvalues EBANDS = -566.72912364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27294195 eV
energy without entropy = -91.28651926 energy(sigma->0) = -91.27746772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.9397112E-04 (-0.1063144E-05)
number of electron 49.9999958 magnetization
augmentation part 2.0635042 magnetization
Broyden mixing:
rms(total) = 0.32127E-03 rms(broyden)= 0.32105E-03
rms(prec ) = 0.44583E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0070
7.5286 4.2913 2.6410 2.3903 1.8710 1.0433 1.0433 1.1706 1.1706 1.1030
1.1030 0.9546 0.8937 0.8937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40150325
-Hartree energ DENC = -3045.92735558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87983902
PAW double counting = 5894.78002167 -5833.33376513
entropy T*S EENTRO = 0.01357595
eigenvalues EBANDS = -566.72200631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27303593 eV
energy without entropy = -91.28661188 energy(sigma->0) = -91.27756124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3097372E-04 (-0.5754436E-06)
number of electron 49.9999958 magnetization
augmentation part 2.0634325 magnetization
Broyden mixing:
rms(total) = 0.22040E-03 rms(broyden)= 0.22022E-03
rms(prec ) = 0.30768E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0183
7.6714 4.6230 2.6615 2.6615 1.8752 1.4206 1.1437 1.1437 0.9535 0.9489
0.9489 1.1231 1.1231 0.9884 0.9884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40150325
-Hartree energ DENC = -3045.93005592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88009210
PAW double counting = 5894.83456853 -5833.38832658
entropy T*S EENTRO = 0.01357469
eigenvalues EBANDS = -566.71957417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27306690 eV
energy without entropy = -91.28664159 energy(sigma->0) = -91.27759180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.2634556E-04 (-0.2798739E-06)
number of electron 49.9999958 magnetization
augmentation part 2.0634477 magnetization
Broyden mixing:
rms(total) = 0.11928E-03 rms(broyden)= 0.11923E-03
rms(prec ) = 0.15899E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0567
7.9360 4.9412 2.9643 2.6204 2.1068 1.8549 1.0544 1.0544 1.1727 1.1727
1.1150 1.1150 0.9562 0.9562 0.9437 0.9437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40150325
-Hartree energ DENC = -3045.91804569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87953320
PAW double counting = 5894.58842604 -5833.14211125
entropy T*S EENTRO = 0.01357338
eigenvalues EBANDS = -566.73112337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27309325 eV
energy without entropy = -91.28666663 energy(sigma->0) = -91.27761771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6297820E-05 (-0.1289750E-06)
number of electron 49.9999958 magnetization
augmentation part 2.0634477 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40150325
-Hartree energ DENC = -3045.91867513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87957466
PAW double counting = 5894.59069251 -5833.14437826
entropy T*S EENTRO = 0.01357350
eigenvalues EBANDS = -566.73054127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27309954 eV
energy without entropy = -91.28667304 energy(sigma->0) = -91.27762404
--------------------------------------------------------------------------------------------------------
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 -79.6517 2 -79.6349 3 -79.7717 4 -79.7909 5 -93.1169
6 -93.0901 7 -93.3112 8 -93.0837 9 -39.6406 10 -39.6293
11 -39.6654 12 -39.6170 13 -39.8701 14 -39.8518 15 -40.6382
16 -39.5388 17 -39.6060 18 -40.6480
E-fermi : -5.7051 XC(G=0): -2.5964 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3280 2.00000
2 -23.8007 2.00000
3 -23.7802 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.754 20.558 0.052 0.026 -0.002 -0.066 -0.033 0.003
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0.002 -0.002 -0.036 0.066 -10.335 0.049 -0.088 12.774
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total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.146 0.070 -0.006 0.059 0.028 -0.003
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-0.003 -0.001 0.050 -0.090 0.410 0.014 -0.025 0.077
------------------------ 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 80.63800 1249.12093 -251.35956 -82.17121 -57.57715 -734.80620
Hartree 786.79952 1701.02818 558.09782 -59.12986 -41.60564 -474.59615
E(xc) -204.72185 -204.10942 -204.76580 -0.05880 -0.12440 -0.63116
Local -1447.72239 -3510.65885 -891.32517 139.91945 95.64177 1184.70923
n-local 15.24653 13.76758 14.51768 0.16302 0.96510 0.23758
augment 7.62561 7.05788 7.88815 0.04625 0.00828 0.81578
Kinetic 752.27144 734.10990 756.00431 0.91385 3.10170 24.65171
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3300864 -2.1507370 -3.4095015 -0.3172951 0.4096754 0.3808000
in kB -3.7332116 -3.4458621 -5.4626260 -0.5083631 0.6563726 0.6101091
external PRESSURE = -4.2138999 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
-----------------------------------------------------------------------------------------------
-.344E+02 0.189E+03 0.577E+02 0.351E+02 -.206E+03 -.662E+02 -.677E+00 0.168E+02 0.847E+01 0.760E-04 -.988E-04 0.452E-04
-.117E+03 -.396E+02 0.168E+03 0.118E+03 0.408E+02 -.186E+03 -.110E+01 -.122E+01 0.188E+02 0.191E-03 0.189E-03 -.126E-03
0.714E+02 0.510E+02 -.188E+03 -.664E+02 -.552E+02 0.207E+03 -.500E+01 0.437E+01 -.182E+02 -.142E-03 0.115E-03 0.129E-03
0.100E+03 -.157E+03 0.177E+02 -.114E+03 0.167E+03 -.248E+02 0.134E+02 -.101E+02 0.795E+01 0.144E-03 0.495E-05 0.303E-03
0.113E+03 0.143E+03 -.270E+02 -.115E+03 -.145E+03 0.271E+02 0.231E+01 0.186E+01 -.235E+00 -.979E-04 0.501E-04 0.176E-03
-.171E+03 0.775E+02 0.418E+02 0.174E+03 -.785E+02 -.415E+02 -.307E+01 0.103E+01 -.344E+00 0.135E-03 0.124E-05 -.489E-04
0.109E+03 -.943E+02 -.123E+03 -.111E+03 0.947E+02 0.127E+03 0.284E+01 -.433E+00 -.425E+01 -.141E-03 -.263E-03 0.478E-03
-.816E+02 -.152E+03 0.592E+02 0.840E+02 0.155E+03 -.598E+02 -.187E+01 -.268E+01 -.418E-02 0.454E-03 0.136E-03 -.246E-03
0.752E+01 0.401E+02 -.333E+02 -.739E+01 -.425E+02 0.353E+02 -.140E+00 0.242E+01 -.208E+01 -.216E-04 -.286E-04 0.935E-05
0.458E+02 0.174E+02 0.245E+02 -.483E+02 -.176E+02 -.264E+02 0.248E+01 0.223E+00 0.192E+01 -.153E-04 -.596E-05 0.180E-04
-.299E+02 0.259E+02 0.389E+02 0.311E+02 -.274E+02 -.415E+02 -.120E+01 0.154E+01 0.255E+01 0.249E-04 -.225E-04 -.348E-04
-.461E+02 0.695E+01 -.279E+02 0.482E+02 -.679E+01 0.302E+02 -.211E+01 -.171E+00 -.232E+01 0.274E-04 0.980E-05 0.182E-04
0.513E+02 -.136E+02 -.973E+01 -.546E+02 0.141E+02 0.939E+01 0.322E+01 -.339E+00 0.140E+00 -.278E-06 -.151E-04 0.552E-04
-.416E+01 -.241E+02 -.487E+02 0.542E+01 0.255E+02 0.515E+02 -.110E+01 -.119E+01 -.282E+01 -.686E-05 0.539E-05 0.238E-04
0.515E+01 -.125E+02 0.293E+02 -.368E+01 0.149E+02 -.356E+02 -.119E+01 -.192E+01 0.509E+01 0.362E-04 0.676E-05 0.361E-04
-.178E+01 -.315E+02 0.433E+02 0.123E+01 0.331E+02 -.458E+02 0.351E+00 -.157E+01 0.271E+01 0.482E-04 0.370E-04 -.310E-04
-.398E+02 -.323E+02 -.192E+02 0.420E+02 0.337E+02 0.211E+02 -.219E+01 -.144E+01 -.178E+01 -.769E-05 0.115E-04 -.156E-04
0.160E+02 -.307E+01 -.134E+02 -.175E+02 0.671E+00 0.197E+02 0.121E+01 0.196E+01 -.507E+01 0.462E-04 0.398E-04 -.156E-04
-----------------------------------------------------------------------------------------------
-.619E+01 -.916E+01 -.105E+02 -.320E-13 -.541E-13 -.110E-12 0.618E+01 0.915E+01 0.104E+02 0.750E-03 0.173E-03 0.774E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71646 2.14824 4.94883 -0.021132 -0.114579 0.035627
5.58708 4.51033 4.00915 0.122663 -0.080239 0.049635
3.28346 3.56088 6.74364 -0.008718 0.218666 0.109193
3.68929 5.86475 5.36447 -0.900142 -0.282532 0.927562
3.36150 2.17578 5.87424 -0.016221 -0.281227 -0.108312
6.03056 2.98945 4.44464 -0.001091 0.032630 -0.026835
2.94941 5.17043 6.70075 0.403331 -0.020110 -0.597297
5.06512 5.98981 4.50321 0.490771 0.086206 -0.575518
3.42325 1.04715 6.84211 -0.011538 0.027958 -0.040643
2.17920 2.07615 4.96864 0.030190 -0.000787 0.042850
6.58560 2.28267 3.26120 -0.024312 0.064972 -0.003757
7.02944 3.07241 5.54774 0.008353 -0.009044 0.024871
1.48231 5.33976 6.61758 -0.096104 0.147859 -0.198309
3.46067 5.72838 7.97063 0.158027 0.182538 0.019595
3.22335 8.80808 4.14350 0.279500 0.510688 -1.215999
4.87225 6.74736 3.22751 -0.198130 -0.020206 0.261587
6.09308 6.65478 5.34599 0.087909 -0.025833 0.085158
3.06885 8.55878 4.79676 -0.303355 -0.436962 1.210591
-----------------------------------------------------------------------------------
total drift: -0.005597 -0.012586 -0.009058
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2730995430 eV
energy without entropy= -91.2866730406 energy(sigma->0) = -91.27762404
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.218
2 1.236 2.974 0.005 4.215
3 1.237 2.976 0.005 4.218
4 1.235 2.968 0.005 4.207
5 0.673 0.959 0.309 1.941
6 0.672 0.958 0.308 1.938
7 0.672 0.945 0.292 1.910
8 0.672 0.961 0.312 1.945
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.164 0.001 0.000 0.166
16 0.151 0.001 0.000 0.152
17 0.153 0.001 0.000 0.153
18 0.164 0.001 0.000 0.166
--------------------------------------------------
tot 9.18 15.73 1.24 26.15
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.891
User time (sec): 158.103
System time (sec): 0.788
Elapsed time (sec): 159.036
Maximum memory used (kb): 888252.
Average memory used (kb): N/A
Minor page faults: 142130
Major page faults: 0
Voluntary context switches: 2263