iterations/neb0_image09_iter288_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 09:56:51
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 0.473 0.210 0.495- 6 1.64 5 1.65
2 0.571 0.449 0.413- 8 1.64 6 1.64
3 0.323 0.353 0.670- 5 1.64 7 1.64
4 0.373 0.584 0.538- 8 1.64 7 1.65
5 0.333 0.214 0.583- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.607 0.293 0.448- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.300 0.516 0.669- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.334 0.101 0.678- 5 1.48
10 0.219 0.207 0.488- 5 1.49
11 0.658 0.229 0.324- 6 1.48
12 0.707 0.288 0.558- 6 1.49
13 0.155 0.546 0.660- 7 1.49
14 0.361 0.569 0.794- 7 1.49
15 0.313 0.919 0.438- 18 0.75
16 0.480 0.669 0.326- 8 1.48
17 0.614 0.669 0.533- 8 1.49
18 0.275 0.859 0.462- 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)
0.472819990 0.210389440 0.495271180
0.571063220 0.448941700 0.413426950
0.322879480 0.352809160 0.670339480
0.373049750 0.583890910 0.538374880
0.333474130 0.214336830 0.582608310
0.606747470 0.292514120 0.447918340
0.300402870 0.515532990 0.669224190
0.512304650 0.596924550 0.452267020
0.334102170 0.100827560 0.678208290
0.219312560 0.207288420 0.487516240
0.657895580 0.229388860 0.323768090
0.707413420 0.288268930 0.557721760
0.155116170 0.546196690 0.660446690
0.361271270 0.569115290 0.793960960
0.312886710 0.919326000 0.438427500
0.480140970 0.668784020 0.326409890
0.614175060 0.669465910 0.533059730
0.275030750 0.858516500 0.462108160
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)
0.47281999 0.21038944 0.49527118
0.57106322 0.44894170 0.41342695
0.32287948 0.35280916 0.67033948
0.37304975 0.58389091 0.53837488
0.33347413 0.21433683 0.58260831
0.60674747 0.29251412 0.44791834
0.30040287 0.51553299 0.66922419
0.51230465 0.59692455 0.45226702
0.33410217 0.10082756 0.67820829
0.21931256 0.20728842 0.48751624
0.65789558 0.22938886 0.32376809
0.70741342 0.28826893 0.55772176
0.15511617 0.54619669 0.66044669
0.36127127 0.56911529 0.79396096
0.31288671 0.91932600 0.43842750
0.48014097 0.66878402 0.32640989
0.61417506 0.66946591 0.53305973
0.27503075 0.85851650 0.46210816
position of ions in cartesian coordinates (Angst):
4.72819990 2.10389440 4.95271180
5.71063220 4.48941700 4.13426950
3.22879480 3.52809160 6.70339480
3.73049750 5.83890910 5.38374880
3.33474130 2.14336830 5.82608310
6.06747470 2.92514120 4.47918340
3.00402870 5.15532990 6.69224190
5.12304650 5.96924550 4.52267020
3.34102170 1.00827560 6.78208290
2.19312560 2.07288420 4.87516240
6.57895580 2.29388860 3.23768090
7.07413420 2.88268930 5.57721760
1.55116170 5.46196690 6.60446690
3.61271270 5.69115290 7.93960960
3.12886710 9.19326000 4.38427500
4.80140970 6.68784020 3.26409890
6.14175060 6.69465910 5.33059730
2.75030750 8.58516500 4.62108160
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1342
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3743132E+03 (-0.1428267E+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 = 1070.54873595
-Hartree energ DENC = -2861.51376743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06474636
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01997369
eigenvalues EBANDS = -267.53132032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.31318624 eV
energy without entropy = 374.29321255 energy(sigma->0) = 374.30652835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3709707E+03 (-0.3583085E+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 = 1070.54873595
-Hartree energ DENC = -2861.51376743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06474636
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146294
eigenvalues EBANDS = -638.48355472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.34244109 eV
energy without entropy = 3.34097815 energy(sigma->0) = 3.34195344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1001050E+03 (-0.9978240E+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 = 1070.54873595
-Hartree energ DENC = -2861.51376743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06474636
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01402373
eigenvalues EBANDS = -738.60107122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.76251462 eV
energy without entropy = -96.77653835 energy(sigma->0) = -96.76718920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4528640E+01 (-0.4517891E+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 = 1070.54873595
-Hartree energ DENC = -2861.51376743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06474636
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01704972
eigenvalues EBANDS = -743.13273763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29115504 eV
energy without entropy = -101.30820477 energy(sigma->0) = -101.29683828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8920229E-01 (-0.8916289E-01)
number of electron 50.0000013 magnetization
augmentation part 2.7048355 magnetization
Broyden mixing:
rms(total) = 0.22749E+01 rms(broyden)= 0.22740E+01
rms(prec ) = 0.27782E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.54873595
-Hartree energ DENC = -2861.51376743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06474636
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01674218
eigenvalues EBANDS = -743.22163238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.38035733 eV
energy without entropy = -101.39709951 energy(sigma->0) = -101.38593806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8696572E+01 (-0.3100577E+01)
number of electron 50.0000011 magnetization
augmentation part 2.1363613 magnetization
Broyden mixing:
rms(total) = 0.11920E+01 rms(broyden)= 0.11917E+01
rms(prec ) = 0.13243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1908
1.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.54873595
-Hartree energ DENC = -2963.70611998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91654758
PAW double counting = 3162.96866054 -3101.36930372
entropy T*S EENTRO = 0.01729319
eigenvalues EBANDS = -637.69475018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68378543 eV
energy without entropy = -92.70107862 energy(sigma->0) = -92.68954983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8722424E+00 (-0.1718836E+00)
number of electron 50.0000012 magnetization
augmentation part 2.0500395 magnetization
Broyden mixing:
rms(total) = 0.47954E+00 rms(broyden)= 0.47948E+00
rms(prec ) = 0.58299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
1.1147 1.4403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.54873595
-Hartree energ DENC = -2990.21033308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11083254
PAW double counting = 4889.67176816 -4828.20195265
entropy T*S EENTRO = 0.01512369
eigenvalues EBANDS = -612.38086882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81154301 eV
energy without entropy = -91.82666670 energy(sigma->0) = -91.81658424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3757393E+00 (-0.5430060E-01)
number of electron 50.0000011 magnetization
augmentation part 2.0685859 magnetization
Broyden mixing:
rms(total) = 0.16242E+00 rms(broyden)= 0.16241E+00
rms(prec ) = 0.22117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1933 1.1126 1.1126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.54873595
-Hartree energ DENC = -3005.79556688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41719520
PAW double counting = 5664.22670405 -5602.77084823
entropy T*S EENTRO = 0.01380430
eigenvalues EBANDS = -597.71097925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43580367 eV
energy without entropy = -91.44960796 energy(sigma->0) = -91.44040510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8113178E-01 (-0.1318594E-01)
number of electron 50.0000011 magnetization
augmentation part 2.0710214 magnetization
Broyden mixing:
rms(total) = 0.42114E-01 rms(broyden)= 0.42093E-01
rms(prec ) = 0.84800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5777
2.4375 1.0983 1.0983 1.6766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.54873595
-Hartree energ DENC = -3021.48545981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42070630
PAW double counting = 5965.01706559 -5903.61459122
entropy T*S EENTRO = 0.01376525
eigenvalues EBANDS = -582.89004514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35467188 eV
energy without entropy = -91.36843713 energy(sigma->0) = -91.35926030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8184456E-02 (-0.4505465E-02)
number of electron 50.0000011 magnetization
augmentation part 2.0601978 magnetization
Broyden mixing:
rms(total) = 0.30392E-01 rms(broyden)= 0.30380E-01
rms(prec ) = 0.53009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6494
2.4865 2.4865 0.9493 1.1624 1.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.54873595
-Hartree energ DENC = -3031.35883011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81041496
PAW double counting = 5979.04007529 -5917.65292802
entropy T*S EENTRO = 0.01406837
eigenvalues EBANDS = -573.38317506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34648743 eV
energy without entropy = -91.36055580 energy(sigma->0) = -91.35117688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4697139E-02 (-0.1349324E-02)
number of electron 50.0000011 magnetization
augmentation part 2.0679360 magnetization
Broyden mixing:
rms(total) = 0.14502E-01 rms(broyden)= 0.14493E-01
rms(prec ) = 0.29704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6693
2.8329 1.9708 1.9708 0.9402 1.1506 1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.54873595
-Hartree energ DENC = -3032.47065488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71188811
PAW double counting = 5897.88287262 -5836.44734306
entropy T*S EENTRO = 0.01400295
eigenvalues EBANDS = -572.22583745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35118457 eV
energy without entropy = -91.36518751 energy(sigma->0) = -91.35585222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2953651E-02 (-0.2829882E-03)
number of electron 50.0000011 magnetization
augmentation part 2.0681964 magnetization
Broyden mixing:
rms(total) = 0.11376E-01 rms(broyden)= 0.11375E-01
rms(prec ) = 0.19275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8194
3.7770 2.5450 2.1046 1.1605 1.1605 0.9440 1.0443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.54873595
-Hartree energ DENC = -3035.51525481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81369403
PAW double counting = 5915.77043277 -5854.33269616
entropy T*S EENTRO = 0.01398830
eigenvalues EBANDS = -569.28818950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35413822 eV
energy without entropy = -91.36812652 energy(sigma->0) = -91.35880098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.3863068E-02 (-0.2464990E-03)
number of electron 50.0000011 magnetization
augmentation part 2.0644360 magnetization
Broyden mixing:
rms(total) = 0.51793E-02 rms(broyden)= 0.51737E-02
rms(prec ) = 0.90243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9125
4.6746 2.5630 2.2187 1.6029 1.1428 1.1428 0.9775 0.9775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.54873595
-Hartree energ DENC = -3037.37960110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84307767
PAW double counting = 5921.46275362 -5860.02919001
entropy T*S EENTRO = 0.01404285
eigenvalues EBANDS = -567.45297145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35800129 eV
energy without entropy = -91.37204413 energy(sigma->0) = -91.36268223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3264246E-02 (-0.6092636E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0654933 magnetization
Broyden mixing:
rms(total) = 0.24285E-02 rms(broyden)= 0.24271E-02
rms(prec ) = 0.44486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9818
5.7607 2.7214 2.3592 1.7160 0.9332 1.0626 1.0626 1.1103 1.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.54873595
-Hartree energ DENC = -3037.66685826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83296651
PAW double counting = 5921.52557922 -5860.08992444
entropy T*S EENTRO = 0.01404918
eigenvalues EBANDS = -567.16096488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36126553 eV
energy without entropy = -91.37531471 energy(sigma->0) = -91.36594859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1453668E-02 (-0.1208042E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0652834 magnetization
Broyden mixing:
rms(total) = 0.19089E-02 rms(broyden)= 0.19087E-02
rms(prec ) = 0.31048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0167
6.2886 2.7885 2.1901 2.1901 1.1526 1.1526 0.9609 0.9609 1.2415 1.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.54873595
-Hartree energ DENC = -3037.83202039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83587771
PAW double counting = 5921.88666228 -5860.45264689
entropy T*S EENTRO = 0.01404602
eigenvalues EBANDS = -566.99852509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36271920 eV
energy without entropy = -91.37676522 energy(sigma->0) = -91.36740121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1155959E-02 (-0.1839774E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0658742 magnetization
Broyden mixing:
rms(total) = 0.14109E-02 rms(broyden)= 0.14098E-02
rms(prec ) = 0.19858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0297
6.8901 3.2643 2.5365 2.0273 1.3101 0.9405 0.9405 1.1536 1.1536 1.0550
1.0550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.54873595
-Hartree energ DENC = -3037.71187213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82555413
PAW double counting = 5916.83243080 -5855.39644802
entropy T*S EENTRO = 0.01403193
eigenvalues EBANDS = -567.11145901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36387516 eV
energy without entropy = -91.37790709 energy(sigma->0) = -91.36855247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1871173E-03 (-0.1342977E-05)
number of electron 50.0000011 magnetization
augmentation part 2.0658382 magnetization
Broyden mixing:
rms(total) = 0.10796E-02 rms(broyden)= 0.10795E-02
rms(prec ) = 0.14514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0630
7.1461 3.4631 2.5505 2.1700 1.6457 1.3345 1.3345 1.1469 1.1469 0.9599
0.9599 0.8982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.54873595
-Hartree energ DENC = -3037.74102316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82708569
PAW double counting = 5918.35860639 -5856.92310070
entropy T*S EENTRO = 0.01403842
eigenvalues EBANDS = -567.08355607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36406228 eV
energy without entropy = -91.37810069 energy(sigma->0) = -91.36874175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.2442935E-03 (-0.7267555E-05)
number of electron 50.0000011 magnetization
augmentation part 2.0656035 magnetization
Broyden mixing:
rms(total) = 0.10843E-02 rms(broyden)= 0.10834E-02
rms(prec ) = 0.14066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0591
7.4244 4.1748 2.5337 2.5337 1.8162 1.1398 1.1398 1.0533 1.0533 0.9315
0.9315 1.0182 1.0182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.54873595
-Hartree energ DENC = -3037.72171634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82682643
PAW double counting = 5918.68338373 -5857.24795420
entropy T*S EENTRO = 0.01404908
eigenvalues EBANDS = -567.10278242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36430657 eV
energy without entropy = -91.37835565 energy(sigma->0) = -91.36898960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3013929E-04 (-0.8733086E-06)
number of electron 50.0000011 magnetization
augmentation part 2.0656109 magnetization
Broyden mixing:
rms(total) = 0.48629E-03 rms(broyden)= 0.48622E-03
rms(prec ) = 0.63304E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0213
7.5760 4.3047 2.5872 2.5144 1.8868 1.0647 1.0647 1.1532 1.1532 1.0607
1.0607 0.9571 0.9571 0.9581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.54873595
-Hartree energ DENC = -3037.71004585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82626255
PAW double counting = 5918.44870531 -5857.01317919
entropy T*S EENTRO = 0.01404200
eigenvalues EBANDS = -567.11400867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36433671 eV
energy without entropy = -91.37837871 energy(sigma->0) = -91.36901737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.2681726E-04 (-0.1379240E-05)
number of electron 50.0000011 magnetization
augmentation part 2.0655385 magnetization
Broyden mixing:
rms(total) = 0.28296E-03 rms(broyden)= 0.28224E-03
rms(prec ) = 0.37496E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0451
7.8199 4.6388 2.6638 2.6127 1.8446 1.8446 0.9984 0.9984 1.1415 1.1415
1.1169 1.1169 0.9310 0.9310 0.8762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.54873595
-Hartree energ DENC = -3037.72202082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82705250
PAW double counting = 5918.87610840 -5857.44076158
entropy T*S EENTRO = 0.01403914
eigenvalues EBANDS = -567.10266831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36436353 eV
energy without entropy = -91.37840267 energy(sigma->0) = -91.36904324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.2192618E-04 (-0.4413218E-06)
number of electron 50.0000011 magnetization
augmentation part 2.0655495 magnetization
Broyden mixing:
rms(total) = 0.37271E-03 rms(broyden)= 0.37265E-03
rms(prec ) = 0.47300E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0353
7.9511 4.9575 3.0225 2.5883 2.0039 2.0039 0.9916 0.9916 1.1510 1.1510
1.1180 1.1180 0.9395 0.9395 0.8182 0.8182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.54873595
-Hartree energ DENC = -3037.72074122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82697008
PAW double counting = 5918.91960595 -5857.48429144
entropy T*S EENTRO = 0.01403877
eigenvalues EBANDS = -567.10385474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36438545 eV
energy without entropy = -91.37842422 energy(sigma->0) = -91.36906504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2658379E-05 (-0.6220339E-07)
number of electron 50.0000011 magnetization
augmentation part 2.0655495 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.54873595
-Hartree energ DENC = -3037.71952378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82692105
PAW double counting = 5918.94301620 -5857.50768472
entropy T*S EENTRO = 0.01404025
eigenvalues EBANDS = -567.10504425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36438811 eV
energy without entropy = -91.37842836 energy(sigma->0) = -91.36906819
--------------------------------------------------------------------------------------------------------
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 -79.7015 2 -79.7253 3 -79.7506 4 -79.7423 5 -93.1498
6 -93.1388 7 -93.1751 8 -93.1362 9 -39.6885 10 -39.6677
11 -39.6742 12 -39.6351 13 -39.7159 14 -39.6879 15 -40.3828
16 -39.6610 17 -39.6513 18 -40.3833
E-fermi : -5.7011 XC(G=0): -2.6030 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3349 2.00000
2 -23.8096 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
13.682 -16.765 -0.041 -0.019 0.002 0.051 0.024 -0.002
-16.765 20.571 0.052 0.024 -0.002 -0.066 -0.031 0.003
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-0.019 0.024 0.011 -10.254 0.064 -0.015 12.667 -0.085
0.002 -0.002 -0.036 0.064 -10.350 0.048 -0.085 12.795
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0.024 -0.031 -0.015 12.667 -0.085 0.020 -15.567 0.115
-0.002 0.003 0.048 -0.085 12.795 -0.064 0.115 -15.739
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.144 0.065 -0.007 0.058 0.026 -0.003
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0.144 0.133 2.261 -0.027 0.070 0.277 -0.016 0.049
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-0.003 -0.001 0.049 -0.086 0.416 0.014 -0.024 0.078
------------------------ 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 149.02746 1270.99094 -349.47173 -48.64586 -36.89013 -720.53312
Hartree 841.03418 1706.05567 490.62493 -39.92198 -24.59740 -466.00149
E(xc) -204.58135 -203.92754 -204.92512 0.04634 -0.06308 -0.63335
Local -1568.34672 -3532.09613 -733.55543 90.51621 59.02061 1161.94798
n-local 14.96857 13.63934 15.44891 -0.34372 0.07824 0.81550
augment 7.62251 6.96375 8.05167 0.01231 0.05473 0.77816
Kinetic 749.80248 728.12383 763.32497 -1.67034 2.56732 23.48502
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9398322 -2.7170828 -2.9687465 -0.0070448 0.1702852 -0.1412941
in kB -4.7101325 -4.3532484 -4.7564584 -0.0112870 0.2728271 -0.2263782
external PRESSURE = -4.6066131 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
-----------------------------------------------------------------------------------------------
-.343E+02 0.186E+03 0.574E+02 0.351E+02 -.202E+03 -.652E+02 -.888E+00 0.167E+02 0.783E+01 0.275E-04 0.634E-03 0.358E-03
-.134E+03 -.432E+02 0.147E+03 0.138E+03 0.447E+02 -.161E+03 -.453E+01 -.150E+01 0.148E+02 0.341E-03 0.179E-03 -.696E-03
0.855E+02 0.528E+02 -.182E+03 -.831E+02 -.577E+02 0.199E+03 -.238E+01 0.491E+01 -.176E+02 -.664E-04 -.599E-04 0.671E-03
0.938E+02 -.160E+03 0.235E+02 -.107E+03 0.171E+03 -.323E+02 0.132E+02 -.107E+02 0.890E+01 0.215E-03 -.436E-04 0.838E-04
0.114E+03 0.138E+03 -.218E+02 -.116E+03 -.141E+03 0.218E+02 0.269E+01 0.229E+01 -.137E-01 -.988E-03 0.602E-03 0.106E-02
-.166E+03 0.809E+02 0.428E+02 0.169E+03 -.823E+02 -.428E+02 -.322E+01 0.144E+01 0.269E-01 0.635E-03 0.176E-02 -.596E-03
0.106E+03 -.911E+02 -.132E+03 -.107E+03 0.928E+02 0.134E+03 0.153E+01 -.170E+01 -.237E+01 0.107E-03 -.675E-03 0.234E-03
-.786E+02 -.153E+03 0.635E+02 0.802E+02 0.156E+03 -.641E+02 -.152E+01 -.299E+01 0.600E+00 0.497E-03 -.102E-02 -.382E-03
0.932E+01 0.399E+02 -.329E+02 -.930E+01 -.424E+02 0.350E+02 -.154E-01 0.246E+01 -.208E+01 -.759E-04 -.138E-04 0.904E-04
0.451E+02 0.158E+02 0.266E+02 -.475E+02 -.160E+02 -.287E+02 0.243E+01 0.156E+00 0.203E+01 -.803E-04 0.294E-04 0.507E-04
-.286E+02 0.246E+02 0.409E+02 0.297E+02 -.260E+02 -.436E+02 -.111E+01 0.137E+01 0.270E+01 0.550E-04 0.818E-04 -.922E-04
-.453E+02 0.102E+02 -.278E+02 0.474E+02 -.103E+02 0.301E+02 -.213E+01 0.984E-01 -.232E+01 0.513E-04 0.106E-03 0.147E-04
0.504E+02 -.167E+02 -.100E+02 -.535E+02 0.173E+02 0.984E+01 0.311E+01 -.659E+00 0.186E+00 -.146E-04 -.390E-04 0.668E-04
-.726E+01 -.233E+02 -.490E+02 0.855E+01 0.245E+02 0.517E+02 -.130E+01 -.114E+01 -.267E+01 0.101E-04 -.175E-04 0.547E-04
-.250E+00 -.132E+02 0.156E+02 0.270E+01 0.172E+02 -.171E+02 -.251E+01 -.401E+01 0.159E+01 0.653E-05 -.429E-04 0.205E-04
0.159E+01 -.308E+02 0.442E+02 -.228E+01 0.323E+02 -.469E+02 0.705E+00 -.156E+01 0.273E+01 0.574E-04 -.346E-04 -.504E-04
-.386E+02 -.334E+02 -.179E+02 0.408E+02 0.350E+02 0.196E+02 -.217E+01 -.155E+01 -.171E+01 -.440E-05 -.515E-04 -.239E-04
0.228E+02 0.891E+01 0.850E+00 -.253E+02 -.129E+02 0.681E+00 0.251E+01 0.405E+01 -.156E+01 0.391E-04 0.123E-04 0.195E-04
-----------------------------------------------------------------------------------------------
-.439E+01 -.762E+01 -.111E+02 0.711E-14 -.533E-14 0.296E-13 0.438E+01 0.762E+01 0.111E+02 0.811E-03 0.140E-02 0.886E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72820 2.10389 4.95271 -0.092718 -0.024314 0.046124
5.71063 4.48942 4.13427 0.021559 -0.032147 -0.032322
3.22879 3.52809 6.70339 0.003339 0.028730 0.039524
3.73050 5.83891 5.38375 -0.094805 -0.029292 0.074141
3.33474 2.14337 5.82608 0.048634 -0.017222 -0.032355
6.06747 2.92514 4.47918 0.049288 0.033720 -0.020278
3.00403 5.15533 6.69224 0.005660 0.039062 0.009644
5.12305 5.96925 4.52267 0.047204 0.050461 -0.059432
3.34102 1.00828 6.78208 0.005733 -0.008430 -0.000423
2.19313 2.07288 4.87516 -0.026932 -0.024761 -0.018199
6.57896 2.29389 3.23768 -0.005501 -0.018639 -0.006799
7.07413 2.88269 5.57722 0.006815 0.013350 0.001851
1.55116 5.46197 6.60447 0.015674 -0.003526 -0.014892
3.61271 5.69115 7.93961 -0.007886 -0.001736 -0.000617
3.12887 9.19326 4.38428 -0.056282 -0.082337 0.015954
4.80141 6.68784 3.26410 0.012205 -0.018298 0.002858
6.14175 6.69466 5.33060 0.010774 0.008056 0.027728
2.75031 8.58517 4.62108 0.057240 0.087324 -0.032507
-----------------------------------------------------------------------------------
total drift: -0.015116 -0.000117 0.008287
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3643881106 eV
energy without entropy= -91.3784283562 energy(sigma->0) = -91.36906819
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.976 0.005 4.216
2 1.234 2.981 0.004 4.219
3 1.236 2.976 0.005 4.216
4 1.236 2.974 0.005 4.215
5 0.673 0.956 0.306 1.935
6 0.671 0.956 0.309 1.936
7 0.673 0.956 0.306 1.934
8 0.672 0.958 0.309 1.939
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.74 1.25 26.15
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 156.389
User time (sec): 155.701
System time (sec): 0.688
Elapsed time (sec): 156.578
Maximum memory used (kb): 889992.
Average memory used (kb): N/A
Minor page faults: 156338
Major page faults: 0
Voluntary context switches: 3345