iterations/neb0_image07_iter219_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:43:05
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 0.475 0.228 0.496- 6 1.64 5 1.64
2 0.597 0.461 0.425- 8 1.64 6 1.65
3 0.309 0.348 0.676- 5 1.65 7 1.66
4 0.351 0.550 0.501- 7 1.64 8 1.65
5 0.335 0.216 0.581- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.299 0.453- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.291 0.511 0.649- 13 1.49 14 1.49 4 1.64 3 1.66
8 0.496 0.590 0.433- 16 1.48 17 1.48 2 1.64 4 1.65
9 0.344 0.099 0.672- 5 1.48
10 0.223 0.203 0.485- 5 1.49
11 0.660 0.233 0.328- 6 1.49
12 0.716 0.286 0.563- 6 1.49
13 0.147 0.550 0.648- 7 1.49
14 0.367 0.580 0.757- 7 1.49
15 0.342 0.924 0.504- 18 0.75
16 0.469 0.635 0.295- 8 1.48
17 0.558 0.693 0.519- 8 1.48
18 0.313 0.867 0.545- 15 0.75
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)
0.474721510 0.227953420 0.496368510
0.597207640 0.460530800 0.425240130
0.308770900 0.348402230 0.675898780
0.351137080 0.549725820 0.501048820
0.334844250 0.215726120 0.581406110
0.615974010 0.299366880 0.453149840
0.291050450 0.510804890 0.649135400
0.496266690 0.589699980 0.433051830
0.343670960 0.099117980 0.672247360
0.222785250 0.202561240 0.484758440
0.659963550 0.233084270 0.327515770
0.716467420 0.286255620 0.562930990
0.147310540 0.550073530 0.648170300
0.367473890 0.580137280 0.756871230
0.341771270 0.923529640 0.504314430
0.469001550 0.635125650 0.294571710
0.558195220 0.693352560 0.519253670
0.313473710 0.867069900 0.545124440
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)
0.47472151 0.22795342 0.49636851
0.59720764 0.46053080 0.42524013
0.30877090 0.34840223 0.67589878
0.35113708 0.54972582 0.50104882
0.33484425 0.21572612 0.58140611
0.61597401 0.29936688 0.45314984
0.29105045 0.51080489 0.64913540
0.49626669 0.58969998 0.43305183
0.34367096 0.09911798 0.67224736
0.22278525 0.20256124 0.48475844
0.65996355 0.23308427 0.32751577
0.71646742 0.28625562 0.56293099
0.14731054 0.55007353 0.64817030
0.36747389 0.58013728 0.75687123
0.34177127 0.92352964 0.50431443
0.46900155 0.63512565 0.29457171
0.55819522 0.69335256 0.51925367
0.31347371 0.86706990 0.54512444
position of ions in cartesian coordinates (Angst):
4.74721510 2.27953420 4.96368510
5.97207640 4.60530800 4.25240130
3.08770900 3.48402230 6.75898780
3.51137080 5.49725820 5.01048820
3.34844250 2.15726120 5.81406110
6.15974010 2.99366880 4.53149840
2.91050450 5.10804890 6.49135400
4.96266690 5.89699980 4.33051830
3.43670960 0.99117980 6.72247360
2.22785250 2.02561240 4.84758440
6.59963550 2.33084270 3.27515770
7.16467420 2.86255620 5.62930990
1.47310540 5.50073530 6.48170300
3.67473890 5.80137280 7.56871230
3.41771270 9.23529640 5.04314430
4.69001550 6.35125650 2.94571710
5.58195220 6.93352560 5.19253670
3.13473710 8.67069900 5.45124440
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1343
Maximum index for augmentation-charges 4065 (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) : 0.3710580E+03 (-0.1432208E+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 = 1095.16947069
-Hartree energ DENC = -2886.96945198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14061183
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00212944
eigenvalues EBANDS = -270.00530673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.05801236 eV
energy without entropy = 371.06014180 energy(sigma->0) = 371.05872217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3673026E+03 (-0.3553464E+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 = 1095.16947069
-Hartree energ DENC = -2886.96945198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14061183
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01269389
eigenvalues EBANDS = -637.32275852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.75538391 eV
energy without entropy = 3.74269001 energy(sigma->0) = 3.75115261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1002381E+03 (-0.9993809E+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 = 1095.16947069
-Hartree energ DENC = -2886.96945198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14061183
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01545892
eigenvalues EBANDS = -737.56361636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.48270891 eV
energy without entropy = -96.49816783 energy(sigma->0) = -96.48786188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4595301E+01 (-0.4582854E+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 = 1095.16947069
-Hartree energ DENC = -2886.96945198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14061183
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01939032
eigenvalues EBANDS = -742.16284926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.07801040 eV
energy without entropy = -101.09740072 energy(sigma->0) = -101.08447384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9305188E-01 (-0.9299838E-01)
number of electron 50.0000035 magnetization
augmentation part 2.6908031 magnetization
Broyden mixing:
rms(total) = 0.22615E+01 rms(broyden)= 0.22606E+01
rms(prec ) = 0.27634E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.16947069
-Hartree energ DENC = -2886.96945198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14061183
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01906775
eigenvalues EBANDS = -742.25557857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.17106229 eV
energy without entropy = -101.19013003 energy(sigma->0) = -101.17741820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8597869E+01 (-0.3064438E+01)
number of electron 50.0000027 magnetization
augmentation part 2.1224338 magnetization
Broyden mixing:
rms(total) = 0.11841E+01 rms(broyden)= 0.11837E+01
rms(prec ) = 0.13160E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
1.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.16947069
-Hartree energ DENC = -2988.24396247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94373385
PAW double counting = 3147.82053086 -3086.19510067
entropy T*S EENTRO = 0.02044408
eigenvalues EBANDS = -637.72346103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57319349 eV
energy without entropy = -92.59363757 energy(sigma->0) = -92.58000819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8475599E+00 (-0.1737841E+00)
number of electron 50.0000027 magnetization
augmentation part 2.0365048 magnetization
Broyden mixing:
rms(total) = 0.47969E+00 rms(broyden)= 0.47962E+00
rms(prec ) = 0.58322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
1.1167 1.4414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.16947069
-Hartree energ DENC = -3014.50723697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10158648
PAW double counting = 4848.46909211 -4786.96250470
entropy T*S EENTRO = 0.01871241
eigenvalues EBANDS = -612.64990477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72563356 eV
energy without entropy = -91.74434596 energy(sigma->0) = -91.73187102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3725930E+00 (-0.5455534E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0571574 magnetization
Broyden mixing:
rms(total) = 0.16132E+00 rms(broyden)= 0.16131E+00
rms(prec ) = 0.22031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
2.1933 1.1105 1.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.16947069
-Hartree energ DENC = -3029.98061810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38926749
PAW double counting = 5615.30187934 -5553.80324694
entropy T*S EENTRO = 0.01634708
eigenvalues EBANDS = -598.08129132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35304057 eV
energy without entropy = -91.36938764 energy(sigma->0) = -91.35848959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8078196E-01 (-0.1301420E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0579772 magnetization
Broyden mixing:
rms(total) = 0.41969E-01 rms(broyden)= 0.41948E-01
rms(prec ) = 0.84576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5738
2.4373 1.0923 1.0923 1.6733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.16947069
-Hartree energ DENC = -3045.71159291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38896514
PAW double counting = 5913.55415299 -5852.11127893
entropy T*S EENTRO = 0.01578370
eigenvalues EBANDS = -583.21291048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27225860 eV
energy without entropy = -91.28804231 energy(sigma->0) = -91.27751984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8669378E-02 (-0.3961203E-02)
number of electron 50.0000028 magnetization
augmentation part 2.0484927 magnetization
Broyden mixing:
rms(total) = 0.28441E-01 rms(broyden)= 0.28431E-01
rms(prec ) = 0.51891E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6507
2.4885 2.4885 0.9604 1.1581 1.1581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.16947069
-Hartree energ DENC = -3055.24585410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76050923
PAW double counting = 5927.09076018 -5865.65900335
entropy T*S EENTRO = 0.01630334
eigenvalues EBANDS = -574.03092642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26358923 eV
energy without entropy = -91.27989256 energy(sigma->0) = -91.26902367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4385277E-02 (-0.1107132E-02)
number of electron 50.0000028 magnetization
augmentation part 2.0549883 magnetization
Broyden mixing:
rms(total) = 0.14134E-01 rms(broyden)= 0.14126E-01
rms(prec ) = 0.29580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6256
2.7479 1.9208 1.7862 0.9696 1.1644 1.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.16947069
-Hartree energ DENC = -3056.89165126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68575366
PAW double counting = 5848.00321324 -5786.52740259
entropy T*S EENTRO = 0.01657409
eigenvalues EBANDS = -572.35908354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26797450 eV
energy without entropy = -91.28454860 energy(sigma->0) = -91.27349920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2975570E-02 (-0.2445969E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0542395 magnetization
Broyden mixing:
rms(total) = 0.87948E-02 rms(broyden)= 0.87940E-02
rms(prec ) = 0.18229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7949
3.6600 2.5590 2.0524 1.1469 1.1469 0.9687 1.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.16947069
-Hartree energ DENC = -3059.75245293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78731958
PAW double counting = 5870.23161530 -5808.75612043
entropy T*S EENTRO = 0.01640005
eigenvalues EBANDS = -569.60233352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27095007 eV
energy without entropy = -91.28735013 energy(sigma->0) = -91.27641676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3800036E-02 (-0.1425085E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0534709 magnetization
Broyden mixing:
rms(total) = 0.53918E-02 rms(broyden)= 0.53900E-02
rms(prec ) = 0.97449E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7434
3.7272 2.3972 2.1921 0.9384 1.1446 1.1446 1.2017 1.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.16947069
-Hartree energ DENC = -3061.42677032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79423980
PAW double counting = 5863.09699569 -5801.61680273
entropy T*S EENTRO = 0.01640263
eigenvalues EBANDS = -567.94343708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27475011 eV
energy without entropy = -91.29115274 energy(sigma->0) = -91.28021765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 813
total energy-change (2. order) :-0.3001597E-02 (-0.8208447E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0538498 magnetization
Broyden mixing:
rms(total) = 0.43536E-02 rms(broyden)= 0.43514E-02
rms(prec ) = 0.70245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8422
5.0804 2.5565 2.3293 1.1281 1.1281 0.9216 1.0859 1.1749 1.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.16947069
-Hartree energ DENC = -3061.84075116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79510917
PAW double counting = 5866.67670826 -5805.19770400
entropy T*S EENTRO = 0.01674219
eigenvalues EBANDS = -567.53247805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27775171 eV
energy without entropy = -91.29449390 energy(sigma->0) = -91.28333244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1547937E-02 (-0.3347996E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0528550 magnetization
Broyden mixing:
rms(total) = 0.34472E-02 rms(broyden)= 0.34461E-02
rms(prec ) = 0.50699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8646
5.7564 2.7310 2.1775 1.9440 1.1267 1.1267 0.9447 0.9447 0.9468 0.9468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.16947069
-Hartree energ DENC = -3062.22113611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80466397
PAW double counting = 5872.23787818 -5810.76212652
entropy T*S EENTRO = 0.01668289
eigenvalues EBANDS = -567.15988395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27929964 eV
energy without entropy = -91.29598254 energy(sigma->0) = -91.28486061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1075156E-02 (-0.1945250E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0527977 magnetization
Broyden mixing:
rms(total) = 0.15703E-02 rms(broyden)= 0.15688E-02
rms(prec ) = 0.26046E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9894
6.8260 3.1088 2.5381 1.9919 1.1701 1.1701 1.1119 0.9332 1.0254 1.0040
1.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.16947069
-Hartree energ DENC = -3062.21268887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79819035
PAW double counting = 5869.78635556 -5808.31008327
entropy T*S EENTRO = 0.01659438
eigenvalues EBANDS = -567.16336485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28037480 eV
energy without entropy = -91.29696918 energy(sigma->0) = -91.28590626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.7988820E-03 (-0.1132871E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0533018 magnetization
Broyden mixing:
rms(total) = 0.12475E-02 rms(broyden)= 0.12468E-02
rms(prec ) = 0.17037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9914
7.0235 3.3952 2.4878 2.2310 1.6035 1.1504 1.1504 0.9876 0.9876 0.9127
0.9833 0.9833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.16947069
-Hartree energ DENC = -3062.13767033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79315016
PAW double counting = 5868.61150679 -5807.13386214
entropy T*S EENTRO = 0.01657040
eigenvalues EBANDS = -567.23549045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28117368 eV
energy without entropy = -91.29774408 energy(sigma->0) = -91.28669715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2689968E-03 (-0.2104550E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0532545 magnetization
Broyden mixing:
rms(total) = 0.69014E-03 rms(broyden)= 0.69008E-03
rms(prec ) = 0.90890E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1071
7.6013 4.2836 2.7647 2.4486 1.8270 1.0211 1.0211 1.1763 1.1763 1.1043
1.1043 0.9544 0.9088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.16947069
-Hartree energ DENC = -3062.12210656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79201738
PAW double counting = 5867.15457686 -5805.67669824
entropy T*S EENTRO = 0.01659316
eigenvalues EBANDS = -567.25044716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28144268 eV
energy without entropy = -91.29803584 energy(sigma->0) = -91.28697373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 546
total energy-change (2. order) :-0.1325024E-03 (-0.2553259E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0530683 magnetization
Broyden mixing:
rms(total) = 0.39140E-03 rms(broyden)= 0.39085E-03
rms(prec ) = 0.51690E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0440
7.6200 4.4530 2.6068 2.4739 1.9092 1.0310 1.0310 1.3582 1.1649 1.1649
1.0062 1.0062 0.8950 0.8950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.16947069
-Hartree energ DENC = -3062.11925862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79244436
PAW double counting = 5867.80573718 -5806.32793490
entropy T*S EENTRO = 0.01661758
eigenvalues EBANDS = -567.25380267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28157518 eV
energy without entropy = -91.29819276 energy(sigma->0) = -91.28711438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1794802E-04 (-0.2229402E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0530966 magnetization
Broyden mixing:
rms(total) = 0.19801E-03 rms(broyden)= 0.19797E-03
rms(prec ) = 0.27214E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0491
7.8451 4.5874 2.7590 2.3681 1.9956 1.4337 1.4337 1.0395 1.0395 1.1740
1.1740 1.0011 1.0011 0.9268 0.9574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.16947069
-Hartree energ DENC = -3062.11475015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79231925
PAW double counting = 5868.05032697 -5806.57252628
entropy T*S EENTRO = 0.01659981
eigenvalues EBANDS = -567.25818461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28159313 eV
energy without entropy = -91.29819294 energy(sigma->0) = -91.28712640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.1631526E-04 (-0.3485835E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0531357 magnetization
Broyden mixing:
rms(total) = 0.15860E-03 rms(broyden)= 0.15831E-03
rms(prec ) = 0.20971E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0509
7.9114 4.8430 2.7833 2.6232 1.8814 1.5703 1.5703 1.0569 1.0569 1.1929
1.1929 1.1850 1.0488 1.0488 0.9098 0.9392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.16947069
-Hartree energ DENC = -3062.11599721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79244205
PAW double counting = 5868.01793803 -5806.54018553
entropy T*S EENTRO = 0.01658836
eigenvalues EBANDS = -567.25701703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28160944 eV
energy without entropy = -91.29819780 energy(sigma->0) = -91.28713890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.6143606E-05 (-0.9256314E-07)
number of electron 50.0000028 magnetization
augmentation part 2.0531357 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.16947069
-Hartree energ DENC = -3062.11819785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79250487
PAW double counting = 5868.06565808 -5806.58803749
entropy T*S EENTRO = 0.01659764
eigenvalues EBANDS = -567.25476273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28161559 eV
energy without entropy = -91.29821323 energy(sigma->0) = -91.28714813
--------------------------------------------------------------------------------------------------------
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 -79.7607 2 -79.7345 3 -79.6506 4 -79.7615 5 -93.1084
6 -93.1901 7 -93.1676 8 -93.1631 9 -39.6588 10 -39.6517
11 -39.6822 12 -39.6547 13 -39.7267 14 -39.7101 15 -40.5611
16 -39.7455 17 -39.7215 18 -40.5454
E-fermi : -5.7272 XC(G=0): -2.5790 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3428 2.00000
2 -23.8216 2.00000
3 -23.7826 2.00000
4 -23.2606 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.694 -16.779 -0.029 -0.021 -0.001 0.036 0.026 0.001
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total augmentation occupancy for first ion, spin component: 1
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0.001 0.000 0.055 -0.084 0.426 0.016 -0.024 0.081
------------------------ 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 330.51276 1147.88578 -383.23119 -72.84724 -141.99518 -684.28957
Hartree 983.47291 1621.74514 456.90090 -53.81965 -91.60042 -444.74066
E(xc) -204.42737 -204.00034 -204.82536 0.03632 -0.18115 -0.61246
Local -1888.86859 -3330.53443 -664.14125 127.74022 226.24790 1105.61232
n-local 14.87673 14.65981 15.89654 -0.76153 0.79629 1.03591
augment 7.39570 6.97151 7.87979 0.07520 0.13719 0.71557
Kinetic 746.42000 733.22990 761.03976 -0.29581 6.64866 22.00561
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0848058 -2.5095753 -2.9477543 0.1275105 0.0532951 -0.2732890
in kB -4.9424060 -4.0207847 -4.7228252 0.2042944 0.0853881 -0.4378575
external PRESSURE = -4.5620053 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
-----------------------------------------------------------------------------------------------
-.372E+02 0.175E+03 0.591E+02 0.368E+02 -.186E+03 -.676E+02 0.388E+00 0.118E+02 0.854E+01 0.953E-04 -.161E-03 -.129E-03
-.186E+03 -.661E+02 0.986E+02 0.202E+03 0.719E+02 -.106E+03 -.162E+02 -.597E+01 0.694E+01 0.177E-03 0.556E-04 -.135E-03
0.965E+02 0.532E+02 -.207E+03 -.978E+02 -.587E+02 0.230E+03 0.121E+01 0.578E+01 -.232E+02 -.224E-03 0.805E-04 -.150E-03
0.129E+03 -.123E+03 0.843E+02 -.145E+03 0.123E+03 -.100E+03 0.163E+02 -.333E+00 0.157E+02 -.669E-05 0.227E-03 -.790E-04
0.102E+03 0.147E+03 -.182E+02 -.104E+03 -.150E+03 0.185E+02 0.268E+01 0.271E+01 -.171E+00 -.908E-04 -.311E-03 -.714E-04
-.164E+03 0.885E+02 0.379E+02 0.167E+03 -.903E+02 -.382E+02 -.301E+01 0.176E+01 0.298E+00 0.103E-03 0.324E-03 -.120E-03
0.102E+03 -.107E+03 -.126E+03 -.102E+03 0.109E+03 0.128E+03 0.711E+00 -.250E+01 -.156E+01 -.333E-05 0.376E-03 -.383E-04
-.517E+02 -.159E+03 0.793E+02 0.523E+02 0.163E+03 -.799E+02 -.681E+00 -.322E+01 0.622E+00 0.971E-04 -.159E-03 -.102E-04
0.608E+01 0.405E+02 -.322E+02 -.587E+01 -.430E+02 0.343E+02 -.186E+00 0.256E+01 -.199E+01 -.147E-04 -.730E-04 0.134E-04
0.439E+02 0.195E+02 0.279E+02 -.463E+02 -.198E+02 -.300E+02 0.241E+01 0.277E+00 0.206E+01 -.181E-04 -.231E-04 -.377E-05
-.269E+02 0.261E+02 0.413E+02 0.279E+02 -.275E+02 -.440E+02 -.930E+00 0.143E+01 0.271E+01 0.131E-04 -.595E-06 -.288E-04
-.435E+02 0.127E+02 -.285E+02 0.456E+02 -.130E+02 0.308E+02 -.212E+01 0.255E+00 -.230E+01 0.161E-04 0.199E-04 0.160E-05
0.490E+02 -.197E+02 -.115E+02 -.520E+02 0.204E+02 0.115E+02 0.307E+01 -.854E+00 0.353E-01 -.641E-05 0.241E-04 0.313E-04
-.111E+02 -.289E+02 -.459E+02 0.127E+02 0.304E+02 0.482E+02 -.161E+01 -.145E+01 -.229E+01 0.247E-06 0.626E-04 0.346E-04
-.635E+00 -.930E+01 0.148E+02 0.252E+01 0.130E+02 -.175E+02 -.190E+01 -.377E+01 0.273E+01 0.165E-04 -.218E-04 0.307E-04
0.312E+01 -.260E+02 0.488E+02 -.372E+01 0.271E+02 -.519E+02 0.598E+00 -.971E+00 0.302E+01 0.176E-04 0.155E-04 -.185E-04
-.275E+02 -.414E+02 -.173E+02 0.289E+02 0.437E+02 0.191E+02 -.132E+01 -.224E+01 -.187E+01 -.288E-04 0.149E-04 -.778E-05
0.164E+02 0.942E+01 -.119E+02 -.182E+02 -.132E+02 0.146E+02 0.190E+01 0.377E+01 -.274E+01 0.368E-04 0.168E-04 0.142E-04
-----------------------------------------------------------------------------------------------
-.134E+01 -.905E+01 -.647E+01 0.462E-13 -.355E-13 0.409E-13 0.132E+01 0.907E+01 0.648E+01 0.180E-03 0.468E-03 -.666E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74722 2.27953 4.96369 0.018768 0.015572 0.039897
5.97208 4.60531 4.25240 -0.075628 -0.133329 0.038252
3.08771 3.48402 6.75899 -0.027946 0.263066 -0.109343
3.51137 5.49726 5.01049 0.108853 0.033123 -0.100720
3.34844 2.15726 5.81406 -0.026919 0.055095 0.138318
6.15974 2.99367 4.53150 0.054584 0.028711 -0.001315
2.91050 5.10805 6.49135 -0.075291 -0.149836 0.194329
4.96267 5.89700 4.33052 -0.102779 -0.031481 -0.000474
3.43671 0.99118 6.72247 0.026516 0.019397 0.052181
2.22785 2.02561 4.84758 -0.008972 -0.053012 -0.085302
6.59964 2.33084 3.27516 0.044602 0.045566 0.021693
7.16467 2.86256 5.62931 -0.073753 -0.066119 -0.061506
1.47311 5.50074 6.48170 0.053689 -0.101727 0.041900
3.67474 5.80137 7.56871 -0.033549 0.023249 -0.044719
3.41771 9.23530 5.04314 -0.016993 -0.109752 -0.013289
4.69002 6.35126 2.94572 -0.003055 0.073934 -0.012699
5.58195 6.93353 5.19254 0.131599 0.078883 -0.034893
3.13474 8.67070 5.45124 0.006274 0.008661 -0.062310
-----------------------------------------------------------------------------------
total drift: -0.010126 0.020850 0.014107
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2816155878 eV
energy without entropy= -91.2982132271 energy(sigma->0) = -91.28714813
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.981 0.004 4.218
2 1.236 2.974 0.005 4.215
3 1.240 2.960 0.006 4.206
4 1.240 2.965 0.006 4.210
5 0.674 0.957 0.306 1.937
6 0.671 0.951 0.306 1.928
7 0.675 0.956 0.299 1.930
8 0.675 0.958 0.304 1.937
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.71 1.24 26.12
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.901
User time (sec): 159.045
System time (sec): 0.856
Elapsed time (sec): 160.099
Maximum memory used (kb): 891544.
Average memory used (kb): N/A
Minor page faults: 121447
Major page faults: 0
Voluntary context switches: 3944