./iterations/neb0_image07_iter134_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 02:43:59
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 0.470 0.228 0.492- 6 1.64 5 1.65
2 0.577 0.467 0.410- 8 1.64 6 1.65
3 0.320 0.352 0.679- 7 1.65 5 1.65
4 0.363 0.573 0.530- 7 1.64 8 1.65
5 0.330 0.222 0.578- 9 1.48 10 1.49 1 1.65 3 1.65
6 0.606 0.309 0.448- 11 1.49 12 1.50 1 1.64 2 1.65
7 0.297 0.515 0.668- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.503 0.607 0.448- 16 1.47 17 1.49 2 1.64 4 1.65
9 0.331 0.099 0.661- 5 1.48
10 0.215 0.222 0.483- 5 1.49
11 0.659 0.241 0.326- 6 1.49
12 0.704 0.309 0.562- 6 1.50
13 0.151 0.543 0.662- 7 1.49
14 0.362 0.578 0.786- 7 1.49
15 0.348 0.844 0.448- 18 0.75
16 0.466 0.676 0.323- 8 1.47
17 0.592 0.691 0.533- 8 1.49
18 0.315 0.795 0.494- 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)
0.469838630 0.228047170 0.491755040
0.576907130 0.466527450 0.410099190
0.320432210 0.351994960 0.679443600
0.363281180 0.573464560 0.530136140
0.329902960 0.222217870 0.578046530
0.606105600 0.308837060 0.448144320
0.297013850 0.514677690 0.667776830
0.502675070 0.607415640 0.448249680
0.330931990 0.099447370 0.660513420
0.215346420 0.222469280 0.483285720
0.659114740 0.241200310 0.326052810
0.704087890 0.308501440 0.561676950
0.150827620 0.543218070 0.661687120
0.361827310 0.578052150 0.786373750
0.348465030 0.843866060 0.448005090
0.466208640 0.675889670 0.322909920
0.591859670 0.691286100 0.533062530
0.315260160 0.795405040 0.493839270
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)
0.46983863 0.22804717 0.49175504
0.57690713 0.46652745 0.41009919
0.32043221 0.35199496 0.67944360
0.36328118 0.57346456 0.53013614
0.32990296 0.22221787 0.57804653
0.60610560 0.30883706 0.44814432
0.29701385 0.51467769 0.66777683
0.50267507 0.60741564 0.44824968
0.33093199 0.09944737 0.66051342
0.21534642 0.22246928 0.48328572
0.65911474 0.24120031 0.32605281
0.70408789 0.30850144 0.56167695
0.15082762 0.54321807 0.66168712
0.36182731 0.57805215 0.78637375
0.34846503 0.84386606 0.44800509
0.46620864 0.67588967 0.32290992
0.59185967 0.69128610 0.53306253
0.31526016 0.79540504 0.49383927
position of ions in cartesian coordinates (Angst):
4.69838630 2.28047170 4.91755040
5.76907130 4.66527450 4.10099190
3.20432210 3.51994960 6.79443600
3.63281180 5.73464560 5.30136140
3.29902960 2.22217870 5.78046530
6.06105600 3.08837060 4.48144320
2.97013850 5.14677690 6.67776830
5.02675070 6.07415640 4.48249680
3.30931990 0.99447370 6.60513420
2.15346420 2.22469280 4.83285720
6.59114740 2.41200310 3.26052810
7.04087890 3.08501440 5.61676950
1.50827620 5.43218070 6.61687120
3.61827310 5.78052150 7.86373750
3.48465030 8.43866060 4.48005090
4.66208640 6.75889670 3.22909920
5.91859670 6.91286100 5.33062530
3.15260160 7.95405040 4.93839270
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1351
Maximum index for augmentation-charges 4057 (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) : 0.3761162E+03 (-0.1427971E+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 = 1104.14672673
-Hartree energ DENC = -2895.10309113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25151522
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01250522
eigenvalues EBANDS = -265.89130977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.11615381 eV
energy without entropy = 376.12865903 energy(sigma->0) = 376.12032222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3726170E+03 (-0.3599800E+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 = 1104.14672673
-Hartree energ DENC = -2895.10309113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25151522
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00699338
eigenvalues EBANDS = -638.52780350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.49915869 eV
energy without entropy = 3.49216530 energy(sigma->0) = 3.49682756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1001349E+03 (-0.9981511E+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 = 1104.14672673
-Hartree energ DENC = -2895.10309113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25151522
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01570868
eigenvalues EBANDS = -738.67146802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.63579054 eV
energy without entropy = -96.65149922 energy(sigma->0) = -96.64102676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4417028E+01 (-0.4404395E+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 = 1104.14672673
-Hartree energ DENC = -2895.10309113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25151522
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02051142
eigenvalues EBANDS = -743.09329887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.05281864 eV
energy without entropy = -101.07333006 energy(sigma->0) = -101.05965578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8707491E-01 (-0.8704124E-01)
number of electron 50.0000147 magnetization
augmentation part 2.6976021 magnetization
Broyden mixing:
rms(total) = 0.22666E+01 rms(broyden)= 0.22657E+01
rms(prec ) = 0.27682E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.14672673
-Hartree energ DENC = -2895.10309113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25151522
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02012231
eigenvalues EBANDS = -743.17998466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13989354 eV
energy without entropy = -101.16001586 energy(sigma->0) = -101.14660098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8601668E+01 (-0.3074934E+01)
number of electron 50.0000123 magnetization
augmentation part 2.1307595 magnetization
Broyden mixing:
rms(total) = 0.11875E+01 rms(broyden)= 0.11872E+01
rms(prec ) = 0.13195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1915
1.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.14672673
-Hartree energ DENC = -2996.74070319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.03779322
PAW double counting = 3153.05214981 -3091.43728647
entropy T*S EENTRO = 0.02110537
eigenvalues EBANDS = -638.25316227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.53822561 eV
energy without entropy = -92.55933098 energy(sigma->0) = -92.54526073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8582975E+00 (-0.1673690E+00)
number of electron 50.0000121 magnetization
augmentation part 2.0440621 magnetization
Broyden mixing:
rms(total) = 0.48066E+00 rms(broyden)= 0.48060E+00
rms(prec ) = 0.58500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1128 1.4403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.14672673
-Hartree energ DENC = -3023.27439194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19898056
PAW double counting = 4866.63229176 -4805.14404427
entropy T*S EENTRO = 0.01924614
eigenvalues EBANDS = -612.89388830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67992813 eV
energy without entropy = -91.69917427 energy(sigma->0) = -91.68634351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3778361E+00 (-0.5529588E-01)
number of electron 50.0000122 magnetization
augmentation part 2.0631909 magnetization
Broyden mixing:
rms(total) = 0.16319E+00 rms(broyden)= 0.16318E+00
rms(prec ) = 0.22265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
2.1862 1.1109 1.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.14672673
-Hartree energ DENC = -3038.95671021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49116888
PAW double counting = 5629.94255809 -5568.46447495
entropy T*S EENTRO = 0.01697235
eigenvalues EBANDS = -598.11348414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30209206 eV
energy without entropy = -91.31906442 energy(sigma->0) = -91.30774952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8267525E-01 (-0.1299629E-01)
number of electron 50.0000122 magnetization
augmentation part 2.0651521 magnetization
Broyden mixing:
rms(total) = 0.42543E-01 rms(broyden)= 0.42523E-01
rms(prec ) = 0.85905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5861
2.4592 1.0953 1.0953 1.6947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.14672673
-Hartree energ DENC = -3054.77038627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48651054
PAW double counting = 5927.46092998 -5866.03648831
entropy T*S EENTRO = 0.01645711
eigenvalues EBANDS = -583.15831779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21941681 eV
energy without entropy = -91.23587392 energy(sigma->0) = -91.22490252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) : 0.9244671E-02 (-0.4550169E-02)
number of electron 50.0000121 magnetization
augmentation part 2.0547811 magnetization
Broyden mixing:
rms(total) = 0.30308E-01 rms(broyden)= 0.30296E-01
rms(prec ) = 0.53114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6445
2.4812 2.4812 0.9486 1.1559 1.1559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.14672673
-Hartree energ DENC = -3064.91552595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88724883
PAW double counting = 5942.57502960 -5881.16481506
entropy T*S EENTRO = 0.01649472
eigenvalues EBANDS = -573.39048220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21017214 eV
energy without entropy = -91.22666687 energy(sigma->0) = -91.21567038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4872114E-02 (-0.1310912E-02)
number of electron 50.0000121 magnetization
augmentation part 2.0622336 magnetization
Broyden mixing:
rms(total) = 0.15063E-01 rms(broyden)= 0.15054E-01
rms(prec ) = 0.30108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6496
2.7816 2.1336 1.7509 0.9393 1.1461 1.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.14672673
-Hartree energ DENC = -3066.11054020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78611191
PAW double counting = 5854.68686092 -5793.22843992
entropy T*S EENTRO = 0.01651023
eigenvalues EBANDS = -572.14742512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21504426 eV
energy without entropy = -91.23155448 energy(sigma->0) = -91.22054767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.2817041E-02 (-0.2851706E-03)
number of electron 50.0000121 magnetization
augmentation part 2.0630713 magnetization
Broyden mixing:
rms(total) = 0.13078E-01 rms(broyden)= 0.13077E-01
rms(prec ) = 0.21223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7643
3.5147 2.6270 1.8719 0.9839 1.0655 1.1436 1.1436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.14672673
-Hartree energ DENC = -3068.91000421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87669914
PAW double counting = 5872.61726881 -5811.15563459
entropy T*S EENTRO = 0.01645319
eigenvalues EBANDS = -569.44452156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21786130 eV
energy without entropy = -91.23431449 energy(sigma->0) = -91.22334569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3737576E-02 (-0.2109342E-03)
number of electron 50.0000121 magnetization
augmentation part 2.0595775 magnetization
Broyden mixing:
rms(total) = 0.48640E-02 rms(broyden)= 0.48583E-02
rms(prec ) = 0.93223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8033
4.2128 2.5135 2.2224 0.9572 1.1288 1.1288 1.1314 1.1314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.14672673
-Hartree energ DENC = -3070.69142631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90375935
PAW double counting = 5879.12522266 -5817.66678993
entropy T*S EENTRO = 0.01642753
eigenvalues EBANDS = -567.69067011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22159887 eV
energy without entropy = -91.23802640 energy(sigma->0) = -91.22707472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2588587E-02 (-0.5016235E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0590624 magnetization
Broyden mixing:
rms(total) = 0.43433E-02 rms(broyden)= 0.43422E-02
rms(prec ) = 0.67326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9449
5.5078 2.6082 2.5549 1.5068 0.9141 1.1095 1.1095 1.0966 1.0966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.14672673
-Hartree energ DENC = -3071.40362360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92048966
PAW double counting = 5886.46180958 -5825.00434345
entropy T*S EENTRO = 0.01645881
eigenvalues EBANDS = -566.99685639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22418746 eV
energy without entropy = -91.24064627 energy(sigma->0) = -91.22967373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2506628E-02 (-0.2440113E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0589622 magnetization
Broyden mixing:
rms(total) = 0.35415E-02 rms(broyden)= 0.35412E-02
rms(prec ) = 0.47923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9826
6.2910 2.8167 2.3538 2.0244 1.1410 1.1410 0.9402 0.9402 1.0890 1.0890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.14672673
-Hartree energ DENC = -3071.64942777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92035878
PAW double counting = 5885.27153894 -5823.81588393
entropy T*S EENTRO = 0.01646729
eigenvalues EBANDS = -566.75162533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22669409 eV
energy without entropy = -91.24316138 energy(sigma->0) = -91.23218318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9600780E-03 (-0.3085807E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0605197 magnetization
Broyden mixing:
rms(total) = 0.20950E-02 rms(broyden)= 0.20928E-02
rms(prec ) = 0.28718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0448
6.8553 3.2421 2.5789 1.9732 1.1606 1.1606 1.3417 0.9399 0.9399 1.1504
1.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.14672673
-Hartree energ DENC = -3071.40590198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90144305
PAW double counting = 5876.31404933 -5814.85490064
entropy T*S EENTRO = 0.01643996
eigenvalues EBANDS = -566.98066181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22765417 eV
energy without entropy = -91.24409412 energy(sigma->0) = -91.23313415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.5465135E-03 (-0.8819286E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0600716 magnetization
Broyden mixing:
rms(total) = 0.10603E-02 rms(broyden)= 0.10596E-02
rms(prec ) = 0.13862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0465
7.1579 3.6698 2.6098 2.2723 1.7986 1.1492 1.1492 1.1013 1.1013 0.9331
0.9331 0.6829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.14672673
-Hartree energ DENC = -3071.46765102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90531885
PAW double counting = 5879.57781999 -5818.11995654
entropy T*S EENTRO = 0.01643833
eigenvalues EBANDS = -566.92204822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22820068 eV
energy without entropy = -91.24463901 energy(sigma->0) = -91.23368012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1611920E-03 (-0.2297436E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0599826 magnetization
Broyden mixing:
rms(total) = 0.86132E-03 rms(broyden)= 0.86121E-03
rms(prec ) = 0.11067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0194
7.3428 4.0823 2.6746 2.2710 1.8438 1.1120 1.1120 1.0637 1.0637 0.9203
0.8870 0.9395 0.9395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.14672673
-Hartree energ DENC = -3071.43782625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90396381
PAW double counting = 5879.68283404 -5818.22481247
entropy T*S EENTRO = 0.01642715
eigenvalues EBANDS = -566.95082607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22836187 eV
energy without entropy = -91.24478902 energy(sigma->0) = -91.23383759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4665093E-04 (-0.1014676E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0599374 magnetization
Broyden mixing:
rms(total) = 0.41337E-03 rms(broyden)= 0.41298E-03
rms(prec ) = 0.53755E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9477
7.4609 4.0918 2.6430 2.3212 1.7665 1.0137 1.0137 1.1064 1.1064 1.0718
1.0718 0.9252 0.8376 0.8376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.14672673
-Hartree energ DENC = -3071.43109223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90370419
PAW double counting = 5879.65855455 -5818.20056774
entropy T*S EENTRO = 0.01642131
eigenvalues EBANDS = -566.95730652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22840852 eV
energy without entropy = -91.24482983 energy(sigma->0) = -91.23388229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1874477E-04 (-0.6851029E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0599997 magnetization
Broyden mixing:
rms(total) = 0.41384E-03 rms(broyden)= 0.41368E-03
rms(prec ) = 0.52291E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9814
7.7030 4.3494 2.5754 2.5754 1.6240 1.6240 1.0004 1.0004 1.1503 1.1503
1.1287 1.1287 0.9330 0.9330 0.8445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.14672673
-Hartree energ DENC = -3071.41729104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90281484
PAW double counting = 5879.40511792 -5817.94695367
entropy T*S EENTRO = 0.01642858
eigenvalues EBANDS = -566.97042183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22842727 eV
energy without entropy = -91.24485584 energy(sigma->0) = -91.23390346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.4002769E-04 (-0.5019165E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0599804 magnetization
Broyden mixing:
rms(total) = 0.22399E-03 rms(broyden)= 0.22394E-03
rms(prec ) = 0.29090E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0157
7.9478 4.8200 2.9416 2.5773 1.9804 1.9804 0.9999 0.9999 1.0966 1.0966
1.1050 1.1050 0.9351 0.9351 0.8653 0.8653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.14672673
-Hartree energ DENC = -3071.42206667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90329205
PAW double counting = 5880.06942987 -5818.61141415
entropy T*S EENTRO = 0.01643471
eigenvalues EBANDS = -566.96602102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22846729 eV
energy without entropy = -91.24490200 energy(sigma->0) = -91.23394553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.9371196E-05 (-0.2000442E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0599804 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.14672673
-Hartree energ DENC = -3071.42940043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90376151
PAW double counting = 5880.41154855 -5818.95365692
entropy T*S EENTRO = 0.01643208
eigenvalues EBANDS = -566.95903938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22847667 eV
energy without entropy = -91.24490874 energy(sigma->0) = -91.23395402
--------------------------------------------------------------------------------------------------------
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 -79.7121 2 -79.6977 3 -79.7012 4 -79.7431 5 -93.1504
6 -93.1723 7 -93.1384 8 -93.1589 9 -39.7266 10 -39.7066
11 -39.6423 12 -39.6037 13 -39.6489 14 -39.6672 15 -40.4734
16 -39.7347 17 -39.7385 18 -40.5539
E-fermi : -5.7407 XC(G=0): -2.5781 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3333 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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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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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
13.685 -16.768 -0.036 -0.021 0.002 0.045 0.026 -0.002
-16.768 20.576 0.046 0.026 -0.002 -0.058 -0.033 0.003
-0.036 0.046 -10.251 0.013 -0.040 12.663 -0.018 0.054
-0.021 0.026 0.013 -10.254 0.061 -0.018 12.667 -0.081
0.002 -0.002 -0.040 0.061 -10.354 0.054 -0.081 12.801
0.045 -0.058 12.663 -0.018 0.054 -15.562 0.024 -0.072
0.026 -0.033 -0.018 12.667 -0.081 0.024 -15.567 0.109
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total augmentation occupancy for first ion, spin component: 1
3.013 0.575 0.126 0.070 -0.005 0.051 0.028 -0.002
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0.126 0.118 2.258 -0.028 0.078 0.275 -0.018 0.055
0.070 0.066 -0.028 2.290 -0.121 -0.018 0.284 -0.083
-0.005 -0.005 0.078 -0.121 2.471 0.055 -0.084 0.418
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0.028 0.013 -0.018 0.284 -0.084 -0.005 0.041 -0.023
-0.002 -0.001 0.055 -0.083 0.418 0.016 -0.023 0.079
------------------------ 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 177.58590 1222.13482 -295.57603 -56.35059 -91.45249 -724.55871
Hartree 868.15314 1673.67021 529.60478 -50.27781 -59.52730 -471.99767
E(xc) -204.58612 -204.02619 -204.87831 -0.01050 -0.13849 -0.66699
Local -1623.74367 -3455.43967 -822.28898 108.81045 145.47884 1171.75387
n-local 14.47538 14.90756 14.98500 0.14292 0.38269 1.19535
augment 7.61585 6.91365 7.92319 -0.09548 0.12107 0.71880
Kinetic 749.88821 732.12598 759.94048 -2.99936 4.73681 23.15650
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0782617 -2.1805826 -2.7568131 -0.7803631 -0.3988662 -0.3988598
in kB -4.9319211 -3.4936801 -4.4169034 -1.2502801 -0.6390544 -0.6390441
external PRESSURE = -4.2808349 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
-----------------------------------------------------------------------------------------------
-.339E+02 0.183E+03 0.655E+02 0.346E+02 -.198E+03 -.739E+02 -.692E+00 0.149E+02 0.838E+01 0.167E-03 -.623E-04 0.175E-03
-.153E+03 -.484E+02 0.144E+03 0.162E+03 0.508E+02 -.160E+03 -.884E+01 -.265E+01 0.152E+02 0.496E-04 0.728E-04 0.116E-03
0.787E+02 0.645E+02 -.202E+03 -.757E+02 -.709E+02 0.224E+03 -.297E+01 0.642E+01 -.217E+02 -.102E-04 -.292E-03 0.924E-03
0.107E+03 -.132E+03 0.362E+02 -.121E+03 0.137E+03 -.479E+02 0.139E+02 -.500E+01 0.116E+02 0.495E-03 0.265E-03 0.321E-03
0.115E+03 0.144E+03 -.104E+02 -.117E+03 -.147E+03 0.103E+02 0.270E+01 0.242E+01 0.974E-01 -.265E-04 0.534E-03 0.687E-03
-.165E+03 0.827E+02 0.381E+02 0.168E+03 -.841E+02 -.380E+02 -.320E+01 0.144E+01 -.894E-01 -.210E-04 -.206E-03 0.886E-04
0.104E+03 -.927E+02 -.135E+03 -.106E+03 0.946E+02 0.137E+03 0.130E+01 -.192E+01 -.171E+01 0.503E-04 -.884E-03 0.481E-03
-.695E+02 -.158E+03 0.610E+02 0.708E+02 0.161E+03 -.621E+02 -.140E+01 -.298E+01 0.119E+01 0.939E-04 0.280E-03 -.361E-04
0.964E+01 0.425E+02 -.279E+02 -.960E+01 -.452E+02 0.298E+02 -.248E-01 0.270E+01 -.181E+01 -.260E-04 -.344E-04 0.699E-04
0.450E+02 0.161E+02 0.276E+02 -.475E+02 -.161E+02 -.297E+02 0.245E+01 0.123E-01 0.203E+01 -.450E-04 0.131E-05 0.330E-04
-.289E+02 0.258E+02 0.398E+02 0.300E+02 -.271E+02 -.422E+02 -.111E+01 0.144E+01 0.260E+01 0.286E-04 -.446E-04 -.522E-04
-.445E+02 0.956E+01 -.291E+02 0.464E+02 -.963E+01 0.314E+02 -.203E+01 -.995E-02 -.234E+01 0.392E-04 0.424E-05 0.575E-04
0.509E+02 -.162E+02 -.112E+02 -.539E+02 0.168E+02 0.111E+02 0.311E+01 -.603E+00 0.131E+00 -.656E-04 -.405E-04 0.954E-04
-.827E+01 -.258E+02 -.480E+02 0.959E+01 0.270E+02 0.505E+02 -.137E+01 -.134E+01 -.251E+01 0.111E-04 -.750E-05 0.103E-03
0.439E+00 -.282E+02 0.205E+02 0.184E+01 0.319E+02 -.238E+02 -.225E+01 -.335E+01 0.318E+01 0.274E-04 0.312E-04 0.366E-04
0.319E+01 -.302E+02 0.457E+02 -.400E+01 0.318E+02 -.487E+02 0.827E+00 -.153E+01 0.279E+01 0.268E-04 0.723E-04 -.653E-04
-.356E+02 -.361E+02 -.191E+02 0.375E+02 0.378E+02 0.209E+02 -.189E+01 -.179E+01 -.179E+01 0.333E-05 0.533E-04 0.151E-04
0.239E+02 -.125E+02 -.754E+01 -.264E+02 0.920E+01 0.108E+02 0.235E+01 0.337E+01 -.316E+01 0.400E-04 0.900E-04 0.220E-04
-----------------------------------------------------------------------------------------------
-.847E+00 -.115E+02 -.120E+02 0.426E-13 0.302E-13 0.817E-13 0.850E+00 0.115E+02 0.120E+02 0.838E-03 -.167E-03 0.307E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69839 2.28047 4.91755 -0.006401 0.058851 -0.019642
5.76907 4.66527 4.10099 0.098343 -0.236328 -0.024950
3.20432 3.51995 6.79444 -0.033133 -0.042640 -0.051774
3.63281 5.73465 5.30136 0.158625 -0.028841 -0.112496
3.29903 2.22218 5.78047 0.171185 0.065585 0.009910
6.06106 3.08837 4.48144 0.141586 0.054123 -0.046904
2.97014 5.14678 6.67777 -0.166786 0.012887 0.265840
5.02675 6.07416 4.48250 -0.153018 -0.166455 0.111486
3.30932 0.99447 6.60513 0.010140 -0.062463 0.085124
2.15346 2.22469 4.83286 -0.024210 0.034055 -0.052615
6.59115 2.41200 3.26053 -0.019912 0.088844 0.133856
7.04088 3.08501 5.61677 -0.112226 -0.085510 -0.111673
1.50828 5.43218 6.61687 0.064224 -0.002536 0.008415
3.61827 5.78052 7.86374 -0.039919 -0.057580 -0.049069
3.48465 8.43866 4.48005 0.024126 0.325592 -0.111891
4.66209 6.75890 3.22910 0.019783 0.012767 -0.157712
5.91860 6.91286 5.33063 0.016113 -0.028976 0.019809
3.15260 7.95405 4.93839 -0.148519 0.058625 0.104286
-----------------------------------------------------------------------------------
total drift: 0.003343 -0.011404 0.009727
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2284766656 eV
energy without entropy= -91.2449087427 energy(sigma->0) = -91.23395402
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.976 0.005 4.215
2 1.235 2.976 0.005 4.216
3 1.239 2.965 0.006 4.209
4 1.236 2.977 0.005 4.218
5 0.673 0.957 0.303 1.933
6 0.670 0.947 0.303 1.920
7 0.673 0.959 0.307 1.939
8 0.675 0.957 0.306 1.937
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.160 0.001 0.000 0.161
16 0.154 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 157.726
User time (sec): 156.918
System time (sec): 0.808
Elapsed time (sec): 158.040
Maximum memory used (kb): 890016.
Average memory used (kb): N/A
Minor page faults: 135816
Major page faults: 0
Voluntary context switches: 3509