iterations/neb0_image03_iter49_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 22:45:31
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 0.468 0.231 0.480- 5 1.64 6 1.65
2 0.531 0.476 0.386- 6 1.64 8 1.66
3 0.333 0.374 0.662- 5 1.63 7 1.64
4 0.315 0.622 0.584- 18 0.95 7 1.67
5 0.330 0.239 0.569- 9 1.48 10 1.49 3 1.63 1 1.64
6 0.591 0.331 0.435- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.273 0.519 0.708- 14 1.48 13 1.48 3 1.64 4 1.67
8 0.527 0.641 0.390- 15 1.48 17 1.50 16 1.50 2 1.66
9 0.328 0.121 0.658- 5 1.48
10 0.213 0.240 0.476- 5 1.49
11 0.660 0.263 0.322- 6 1.49
12 0.686 0.349 0.550- 6 1.50
13 0.125 0.515 0.720- 7 1.48
14 0.339 0.560 0.834- 7 1.48
15 0.389 0.694 0.377- 8 1.48
16 0.602 0.693 0.271- 8 1.50
17 0.587 0.690 0.519- 8 1.50
18 0.312 0.716 0.591- 4 0.95
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)
0.468241020 0.230622050 0.479802760
0.531309920 0.475514160 0.386028460
0.332595350 0.373558210 0.661998050
0.314937140 0.622041630 0.583525320
0.330363840 0.239395240 0.568583290
0.590909070 0.330925970 0.434845080
0.272795950 0.519346580 0.707802470
0.526660740 0.640934490 0.390256900
0.328401460 0.121208780 0.658450600
0.213354020 0.240318090 0.476418440
0.659820680 0.262906300 0.321807840
0.685764870 0.348532620 0.549665280
0.124908940 0.515002170 0.719729750
0.339162560 0.559857910 0.833612760
0.389289630 0.694070420 0.377356450
0.602279320 0.692516090 0.271489760
0.587191550 0.689504320 0.518527190
0.312100050 0.716262930 0.591157580
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)
0.46824102 0.23062205 0.47980276
0.53130992 0.47551416 0.38602846
0.33259535 0.37355821 0.66199805
0.31493714 0.62204163 0.58352532
0.33036384 0.23939524 0.56858329
0.59090907 0.33092597 0.43484508
0.27279595 0.51934658 0.70780247
0.52666074 0.64093449 0.39025690
0.32840146 0.12120878 0.65845060
0.21335402 0.24031809 0.47641844
0.65982068 0.26290630 0.32180784
0.68576487 0.34853262 0.54966528
0.12490894 0.51500217 0.71972975
0.33916256 0.55985791 0.83361276
0.38928963 0.69407042 0.37735645
0.60227932 0.69251609 0.27148976
0.58719155 0.68950432 0.51852719
0.31210005 0.71626293 0.59115758
position of ions in cartesian coordinates (Angst):
4.68241020 2.30622050 4.79802760
5.31309920 4.75514160 3.86028460
3.32595350 3.73558210 6.61998050
3.14937140 6.22041630 5.83525320
3.30363840 2.39395240 5.68583290
5.90909070 3.30925970 4.34845080
2.72795950 5.19346580 7.07802470
5.26660740 6.40934490 3.90256900
3.28401460 1.21208780 6.58450600
2.13354020 2.40318090 4.76418440
6.59820680 2.62906300 3.21807840
6.85764870 3.48532620 5.49665280
1.24908940 5.15002170 7.19729750
3.39162560 5.59857910 8.33612760
3.89289630 6.94070420 3.77356450
6.02279320 6.92516090 2.71489760
5.87191550 6.89504320 5.18527190
3.12100050 7.16262930 5.91157580
--------------------------------------------------------------------------------------------------------
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 1341
Maximum index for augmentation-charges 4060 (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) : 0.3682650E+03 (-0.1432419E+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 = 988.83035594
-Hartree energ DENC = -2781.76088111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07576836
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00677832
eigenvalues EBANDS = -271.59831351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.26496936 eV
energy without entropy = 368.27174767 energy(sigma->0) = 368.26722880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3642006E+03 (-0.3510008E+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 = 988.83035594
-Hartree energ DENC = -2781.76088111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07576836
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144978
eigenvalues EBANDS = -635.80710972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.06440124 eV
energy without entropy = 4.06295147 energy(sigma->0) = 4.06391798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9940255E+02 (-0.9906874E+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 = 988.83035594
-Hartree energ DENC = -2781.76088111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07576836
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01897847
eigenvalues EBANDS = -735.22718866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.33814901 eV
energy without entropy = -95.35712748 energy(sigma->0) = -95.34447517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4721196E+01 (-0.4711031E+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 = 988.83035594
-Hartree energ DENC = -2781.76088111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07576836
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02758235
eigenvalues EBANDS = -739.95698850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.05934497 eV
energy without entropy = -100.08692732 energy(sigma->0) = -100.06853909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9153979E-01 (-0.9150088E-01)
number of electron 50.0000039 magnetization
augmentation part 2.6786263 magnetization
Broyden mixing:
rms(total) = 0.22226E+01 rms(broyden)= 0.22214E+01
rms(prec ) = 0.27348E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.83035594
-Hartree energ DENC = -2781.76088111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07576836
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02688406
eigenvalues EBANDS = -740.04783001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15088476 eV
energy without entropy = -100.17776882 energy(sigma->0) = -100.15984612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8625821E+01 (-0.3073992E+01)
number of electron 50.0000035 magnetization
augmentation part 2.1200976 magnetization
Broyden mixing:
rms(total) = 0.11643E+01 rms(broyden)= 0.11639E+01
rms(prec ) = 0.13009E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1751
1.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.83035594
-Hartree energ DENC = -2885.12428702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.78010537
PAW double counting = 3099.96556936 -3038.38587963
entropy T*S EENTRO = 0.02778173
eigenvalues EBANDS = -633.25386068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.52506373 eV
energy without entropy = -91.55284546 energy(sigma->0) = -91.53432430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8424214E+00 (-0.1878631E+00)
number of electron 50.0000036 magnetization
augmentation part 2.0293571 magnetization
Broyden mixing:
rms(total) = 0.48278E+00 rms(broyden)= 0.48271E+00
rms(prec ) = 0.59275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2675
1.1493 1.3856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.83035594
-Hartree energ DENC = -2912.39551686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.90321928
PAW double counting = 4725.96523499 -4664.51105834
entropy T*S EENTRO = 0.02780122
eigenvalues EBANDS = -607.13782976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68264233 eV
energy without entropy = -90.71044356 energy(sigma->0) = -90.69190941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4042078E+00 (-0.5635047E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0528007 magnetization
Broyden mixing:
rms(total) = 0.16605E+00 rms(broyden)= 0.16603E+00
rms(prec ) = 0.23226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
2.1917 1.1065 1.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.83035594
-Hartree energ DENC = -2927.76821110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.13744304
PAW double counting = 5434.37313656 -5372.92110366
entropy T*S EENTRO = 0.02646201
eigenvalues EBANDS = -592.59166850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27843452 eV
energy without entropy = -90.30489652 energy(sigma->0) = -90.28725519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9713436E-01 (-0.1418891E-01)
number of electron 50.0000034 magnetization
augmentation part 2.0558750 magnetization
Broyden mixing:
rms(total) = 0.43410E-01 rms(broyden)= 0.43384E-01
rms(prec ) = 0.91016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5241
2.3795 1.1101 1.1101 1.4966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.83035594
-Hartree energ DENC = -2944.29650537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17079572
PAW double counting = 5729.68804616 -5668.29173772
entropy T*S EENTRO = 0.02631950
eigenvalues EBANDS = -576.94372559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18130016 eV
energy without entropy = -90.20761966 energy(sigma->0) = -90.19007333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8616434E-02 (-0.4923605E-02)
number of electron 50.0000035 magnetization
augmentation part 2.0445973 magnetization
Broyden mixing:
rms(total) = 0.33209E-01 rms(broyden)= 0.33194E-01
rms(prec ) = 0.57840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5839
2.3573 2.3573 0.9293 1.1379 1.1379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.83035594
-Hartree energ DENC = -2953.80622068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55820299
PAW double counting = 5763.28580549 -5701.90286683
entropy T*S EENTRO = 0.02603374
eigenvalues EBANDS = -567.79914557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17268373 eV
energy without entropy = -90.19871747 energy(sigma->0) = -90.18136164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3786249E-02 (-0.8909198E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0489343 magnetization
Broyden mixing:
rms(total) = 0.12232E-01 rms(broyden)= 0.12227E-01
rms(prec ) = 0.31816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5750
2.6677 2.2115 0.9656 1.2311 1.1870 1.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.83035594
-Hartree energ DENC = -2955.13454744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49781009
PAW double counting = 5701.60324113 -5640.17895746
entropy T*S EENTRO = 0.02633800
eigenvalues EBANDS = -566.45586143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17646997 eV
energy without entropy = -90.20280797 energy(sigma->0) = -90.18524931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2934637E-02 (-0.5162598E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0515265 magnetization
Broyden mixing:
rms(total) = 0.13327E-01 rms(broyden)= 0.13322E-01
rms(prec ) = 0.23952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5449
2.7500 2.6219 0.9701 1.1752 1.1752 1.0609 1.0609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.83035594
-Hartree energ DENC = -2957.67196602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57021251
PAW double counting = 5702.86790695 -5641.43310454
entropy T*S EENTRO = 0.02649353
eigenvalues EBANDS = -564.00445418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17940461 eV
energy without entropy = -90.20589814 energy(sigma->0) = -90.18823579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2896119E-02 (-0.1597025E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0495337 magnetization
Broyden mixing:
rms(total) = 0.71349E-02 rms(broyden)= 0.71325E-02
rms(prec ) = 0.14978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7105
3.8385 2.4598 2.2070 0.9296 1.0833 1.0833 1.0411 1.0411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.83035594
-Hartree energ DENC = -2958.68839814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57131137
PAW double counting = 5694.52429707 -5633.08800490
entropy T*S EENTRO = 0.02572934
eigenvalues EBANDS = -562.99274261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18230073 eV
energy without entropy = -90.20803007 energy(sigma->0) = -90.19087718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3617087E-02 (-0.1179215E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0485632 magnetization
Broyden mixing:
rms(total) = 0.54609E-02 rms(broyden)= 0.54590E-02
rms(prec ) = 0.89779E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6859
4.3074 2.4294 2.4294 1.1484 1.1484 0.9311 0.9311 1.0165 0.8317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.83035594
-Hartree energ DENC = -2960.22668886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60857008
PAW double counting = 5705.37183452 -5643.93473324
entropy T*S EENTRO = 0.02500636
eigenvalues EBANDS = -561.49541382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18591782 eV
energy without entropy = -90.21092417 energy(sigma->0) = -90.19425327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2324846E-02 (-0.3165596E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0482148 magnetization
Broyden mixing:
rms(total) = 0.38954E-02 rms(broyden)= 0.38946E-02
rms(prec ) = 0.62703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7598
5.1674 2.6830 2.1462 1.0609 1.0609 1.3675 1.1429 1.1429 0.9800 0.8464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.83035594
-Hartree energ DENC = -2960.50103696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60924569
PAW double counting = 5704.29389321 -5642.85872566
entropy T*S EENTRO = 0.02465402
eigenvalues EBANDS = -561.22178008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18824266 eV
energy without entropy = -90.21289668 energy(sigma->0) = -90.19646067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1478718E-02 (-0.3829168E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0495484 magnetization
Broyden mixing:
rms(total) = 0.21965E-02 rms(broyden)= 0.21934E-02
rms(prec ) = 0.37366E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8785
6.1911 2.9431 2.5070 1.7678 1.0465 1.0465 1.1119 1.1119 0.8946 1.0217
1.0217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.83035594
-Hartree energ DENC = -2960.38494825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59274234
PAW double counting = 5698.71883923 -5637.28104796
entropy T*S EENTRO = 0.02446720
eigenvalues EBANDS = -561.32528108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18972138 eV
energy without entropy = -90.21418858 energy(sigma->0) = -90.19787712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1011581E-02 (-0.9507940E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0493157 magnetization
Broyden mixing:
rms(total) = 0.18165E-02 rms(broyden)= 0.18153E-02
rms(prec ) = 0.25471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9062
6.5360 3.1418 2.4078 2.2171 1.1032 1.1032 1.2098 1.2098 1.0880 1.0880
0.9007 0.8695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.83035594
-Hartree energ DENC = -2960.54402483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59774367
PAW double counting = 5702.56667659 -5641.13070836
entropy T*S EENTRO = 0.02399576
eigenvalues EBANDS = -561.16992293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19073296 eV
energy without entropy = -90.21472872 energy(sigma->0) = -90.19873155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.4273484E-03 (-0.1134773E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0492757 magnetization
Broyden mixing:
rms(total) = 0.82735E-03 rms(broyden)= 0.82444E-03
rms(prec ) = 0.13744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9792
7.1449 4.0208 2.5824 2.1718 1.6249 1.0728 1.0728 1.1064 1.1064 0.9236
0.9099 0.9968 0.9968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.83035594
-Hartree energ DENC = -2960.47086411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59296978
PAW double counting = 5702.21598122 -5640.77932045
entropy T*S EENTRO = 0.02351481
eigenvalues EBANDS = -561.23894871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19116031 eV
energy without entropy = -90.21467513 energy(sigma->0) = -90.19899858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1098815E-03 (-0.1643978E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0491936 magnetization
Broyden mixing:
rms(total) = 0.59270E-03 rms(broyden)= 0.59177E-03
rms(prec ) = 0.10575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9940
7.3646 4.3517 2.6754 2.0981 2.0981 1.1425 1.1425 1.1349 1.1349 1.0781
1.0781 0.9551 0.8310 0.8310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.83035594
-Hartree energ DENC = -2960.47073947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59361049
PAW double counting = 5703.24895192 -5641.81246259
entropy T*S EENTRO = 0.02335008
eigenvalues EBANDS = -561.23948775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19127019 eV
energy without entropy = -90.21462028 energy(sigma->0) = -90.19905355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 487
total energy-change (2. order) :-0.7321298E-04 (-0.1958742E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0491483 magnetization
Broyden mixing:
rms(total) = 0.57866E-03 rms(broyden)= 0.57754E-03
rms(prec ) = 0.93442E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0379
7.9152 4.9309 2.7773 2.5652 2.1068 1.1023 1.1023 1.2364 1.1442 1.1442
0.8961 0.9081 0.9081 0.9160 0.9160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.83035594
-Hartree energ DENC = -2960.45732492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59355628
PAW double counting = 5703.31004435 -5641.87340789
entropy T*S EENTRO = 0.02315085
eigenvalues EBANDS = -561.25286920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19134341 eV
energy without entropy = -90.21449425 energy(sigma->0) = -90.19906036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.2145474E-04 (-0.9882528E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0492266 magnetization
Broyden mixing:
rms(total) = 0.73799E-03 rms(broyden)= 0.73710E-03
rms(prec ) = 0.10555E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1110
8.5159 5.6584 3.1859 2.6004 2.2475 1.5816 1.0565 1.0565 1.0353 1.0353
1.1129 1.1129 0.9301 0.9301 0.8589 0.8589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.83035594
-Hartree energ DENC = -2960.43467015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59252373
PAW double counting = 5702.71064408 -5641.27377189
entropy T*S EENTRO = 0.02292348
eigenvalues EBANDS = -561.27452125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19136486 eV
energy without entropy = -90.21428834 energy(sigma->0) = -90.19900602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.2402252E-05 (-0.1065997E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0492266 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.83035594
-Hartree energ DENC = -2960.43781763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59271656
PAW double counting = 5702.60697632 -5641.17015799
entropy T*S EENTRO = 0.02267902
eigenvalues EBANDS = -561.27126588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19136246 eV
energy without entropy = -90.21404148 energy(sigma->0) = -90.19892213
--------------------------------------------------------------------------------------------------------
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 -79.6122 2 -79.5140 3 -79.7779 4 -79.6982 5 -93.1276
6 -93.0275 7 -93.1341 8 -92.4708 9 -39.6909 10 -39.6987
11 -39.5526 12 -39.5438 13 -39.7400 14 -39.7649 15 -39.3372
16 -39.2476 17 -39.4559 18 -44.4014
E-fermi : -5.6731 XC(G=0): -2.6254 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3623 2.00000
2 -24.0060 2.00000
3 -23.6331 2.00000
4 -23.2779 2.00000
5 -14.0992 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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-16.742 20.543 0.065 0.027 -0.011 -0.081 -0.034 0.013
-0.051 0.065 -10.242 0.012 -0.037 12.650 -0.016 0.050
-0.021 0.027 0.012 -10.238 0.060 -0.016 12.645 -0.081
0.008 -0.011 -0.037 0.060 -10.323 0.050 -0.081 12.758
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0.027 -0.034 -0.016 12.645 -0.081 0.022 -15.536 0.108
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total augmentation occupancy for first ion, spin component: 1
3.004 0.569 0.177 0.074 -0.029 0.072 0.030 -0.012
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-0.012 -0.005 0.051 -0.083 0.401 0.015 -0.023 0.074
------------------------ 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 -75.12861 1192.97918 -129.02232 -72.94974 -52.41010 -652.62856
Hartree 712.53657 1555.49722 692.42376 -53.02777 -38.93850 -468.64548
E(xc) -204.60679 -203.36920 -204.55675 -0.01158 -0.04017 -0.42954
Local -1232.23546 -3281.72190 -1160.25955 123.89532 92.55021 1108.29851
n-local 16.83566 15.47252 15.79057 -0.69489 0.01894 0.43974
augment 8.12302 5.52585 8.23591 0.15356 -0.05319 0.47967
Kinetic 764.53525 705.73686 767.45432 3.28077 -1.02696 11.54327
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4072934 -2.3464190 -2.4010183 0.6456606 0.1002158 -0.9423884
in kB -3.8569109 -3.7593794 -3.8468570 1.0344627 0.1605636 -1.5098733
external PRESSURE = -3.8210491 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
-----------------------------------------------------------------------------------------------
-.424E+02 0.199E+03 0.637E+02 0.458E+02 -.219E+03 -.724E+02 -.342E+01 0.208E+02 0.875E+01 -.284E-02 -.170E-02 0.834E-03
-.503E+02 -.401E+02 0.140E+03 0.395E+02 0.367E+02 -.151E+03 0.109E+02 0.329E+01 0.108E+02 -.324E-02 0.781E-02 0.124E-02
0.326E+02 0.591E+02 -.152E+03 -.199E+02 -.612E+02 0.162E+03 -.129E+02 0.234E+01 -.940E+01 -.280E-02 0.609E-02 0.233E-02
0.644E+02 -.130E+03 0.272E+02 -.555E+02 0.107E+03 -.545E+02 -.906E+01 0.215E+02 0.277E+02 -.257E-02 0.745E-03 -.696E-03
0.119E+03 0.140E+03 -.108E+02 -.121E+03 -.142E+03 0.107E+02 0.224E+01 0.215E+01 0.519E-01 -.119E-02 0.645E-03 0.805E-03
-.169E+03 0.600E+02 0.327E+02 0.173E+03 -.609E+02 -.327E+02 -.353E+01 0.100E+01 -.537E-01 -.283E-03 -.165E-02 0.150E-02
0.100E+03 -.521E+02 -.153E+03 -.102E+03 0.540E+02 0.155E+03 0.190E+01 -.174E+01 -.309E+01 -.531E-03 0.449E-02 -.314E-03
-.449E+02 -.144E+03 0.542E+02 0.448E+02 0.148E+03 -.549E+02 0.325E+00 -.462E+01 0.492E+00 -.362E-02 0.594E-02 0.409E-03
0.103E+02 0.421E+02 -.288E+02 -.103E+02 -.447E+02 0.308E+02 0.203E-01 0.252E+01 -.194E+01 -.247E-03 -.458E-03 0.301E-03
0.454E+02 0.156E+02 0.268E+02 -.479E+02 -.156E+02 -.288E+02 0.247E+01 -.117E-01 0.197E+01 -.274E-03 0.210E-03 0.320E-04
-.332E+02 0.244E+02 0.364E+02 0.347E+02 -.258E+02 -.388E+02 -.147E+01 0.147E+01 0.240E+01 0.157E-03 -.164E-03 -.381E-03
-.448E+02 0.305E+01 -.288E+02 0.467E+02 -.265E+01 0.311E+02 -.196E+01 -.342E+00 -.236E+01 0.357E-03 0.378E-03 0.623E-03
0.497E+02 -.441E+01 -.174E+02 -.530E+02 0.424E+01 0.177E+02 0.318E+01 0.704E-01 -.230E+00 0.498E-03 0.663E-03 0.578E-04
-.916E+01 -.166E+02 -.481E+02 0.106E+02 0.175E+02 0.510E+02 -.147E+01 -.880E+00 -.274E+01 -.381E-03 0.427E-03 -.194E-03
0.258E+02 -.307E+02 0.262E+02 -.288E+02 0.318E+02 -.267E+02 0.299E+01 -.110E+01 0.236E+00 -.302E-03 0.144E-07 0.309E-03
-.228E+02 -.242E+02 0.342E+02 0.245E+02 0.252E+02 -.365E+02 -.149E+01 -.106E+01 0.243E+01 -.498E-03 0.296E-03 0.495E-04
-.300E+02 -.288E+02 -.241E+02 0.313E+02 0.297E+02 0.265E+02 -.120E+01 -.971E+00 -.262E+01 -.602E-03 0.311E-03 0.893E-04
0.123E+02 -.107E+03 -.101E+02 -.126E+02 0.118E+03 0.107E+02 0.183E+00 -.906E+01 -.475E+00 -.139E-03 -.203E-02 -.185E-03
-----------------------------------------------------------------------------------------------
0.123E+02 -.354E+02 -.319E+02 -.622E-13 -.426E-13 0.639E-13 -.123E+02 0.354E+02 0.319E+02 -.185E-01 0.220E-01 0.680E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68241 2.30622 4.79803 0.004304 0.075774 0.017033
5.31310 4.75514 3.86028 0.027317 -0.059356 0.015122
3.32595 3.73558 6.61998 -0.203954 0.199324 0.247728
3.14937 6.22042 5.83525 -0.183948 -1.544357 0.371330
3.30364 2.39395 5.68583 0.054269 -0.160232 -0.077918
5.90909 3.30926 4.34845 0.089331 0.060348 -0.055903
2.72796 5.19347 7.07802 0.249335 0.166678 -0.536272
5.26661 6.40934 3.90257 0.155617 0.094632 -0.150226
3.28401 1.21209 6.58451 -0.042440 -0.068443 0.020365
2.13354 2.40318 4.76418 -0.020314 0.031692 0.023979
6.59821 2.62906 3.21808 -0.030382 0.071836 -0.029887
6.85765 3.48533 5.49665 -0.127108 0.061841 -0.063252
1.24909 5.15002 7.19730 -0.095123 -0.091612 0.087494
3.39163 5.59858 8.33613 0.011254 -0.001009 0.185946
3.89290 6.94070 3.77356 -0.004954 -0.004669 -0.251372
6.02279 6.92516 2.71490 0.156210 -0.080763 0.140153
5.87192 6.89504 5.18527 0.065001 0.017702 -0.156937
3.12100 7.16263 5.91158 -0.104414 1.230613 0.212617
-----------------------------------------------------------------------------------
total drift: 0.008969 -0.001932 -0.028543
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1913624593 eV
energy without entropy= -90.2140414816 energy(sigma->0) = -90.19892213
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.968 0.006 4.212
2 1.231 2.975 0.005 4.211
3 1.233 2.983 0.005 4.221
4 1.244 2.965 0.011 4.220
5 0.672 0.962 0.311 1.945
6 0.669 0.954 0.306 1.929
7 0.673 0.959 0.296 1.928
8 0.686 0.970 0.202 1.858
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.151
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.153 0.001 0.000 0.154
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.161 0.007 0.000 0.168
--------------------------------------------------
tot 9.18 15.75 1.14 26.07
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): 155.463
User time (sec): 154.623
System time (sec): 0.840
Elapsed time (sec): 155.697
Maximum memory used (kb): 890236.
Average memory used (kb): N/A
Minor page faults: 171803
Major page faults: 0
Voluntary context switches: 2733