iterations/neb0_image07_iter31_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:54:39
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 0.224 0.484- 5 1.64 6 1.65
2 0.547 0.464 0.399- 6 1.62 8 1.64
3 0.332 0.362 0.669- 7 1.62 5 1.65
4 0.365 0.591 0.548- 7 1.64 8 1.68
5 0.333 0.229 0.574- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.599 0.316 0.440- 12 1.49 11 1.50 2 1.62 1 1.65
7 0.295 0.520 0.678- 14 1.48 13 1.49 3 1.62 4 1.64
8 0.500 0.613 0.449- 17 1.46 16 1.48 2 1.64 4 1.68
9 0.331 0.110 0.662- 5 1.49
10 0.216 0.232 0.481- 5 1.49
11 0.665 0.242 0.328- 6 1.50
12 0.695 0.327 0.554- 6 1.49
13 0.147 0.525 0.692- 7 1.49
14 0.343 0.562 0.812- 7 1.48
15 0.341 0.807 0.418- 18 0.73
16 0.506 0.680 0.318- 8 1.48
17 0.597 0.679 0.537- 8 1.46
18 0.330 0.791 0.489- 15 0.73
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)
0.469565090 0.224026480 0.483579740
0.546766040 0.463916850 0.398718390
0.331980690 0.362459930 0.669427690
0.365495610 0.590964610 0.547677680
0.332930170 0.228616450 0.573560350
0.599003320 0.315629880 0.439789010
0.294959030 0.520211620 0.678201310
0.500064390 0.613077590 0.449387360
0.330806390 0.109627840 0.662460490
0.216067830 0.231823640 0.481058170
0.665021580 0.241885660 0.327669680
0.694657200 0.327074880 0.553945390
0.146705580 0.524847830 0.691898840
0.342599390 0.561503950 0.811963670
0.340850490 0.806933240 0.418217850
0.505782780 0.679789820 0.317697060
0.596730850 0.678971780 0.536866640
0.330099730 0.791155910 0.488938680
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)
0.46956509 0.22402648 0.48357974
0.54676604 0.46391685 0.39871839
0.33198069 0.36245993 0.66942769
0.36549561 0.59096461 0.54767768
0.33293017 0.22861645 0.57356035
0.59900332 0.31562988 0.43978901
0.29495903 0.52021162 0.67820131
0.50006439 0.61307759 0.44938736
0.33080639 0.10962784 0.66246049
0.21606783 0.23182364 0.48105817
0.66502158 0.24188566 0.32766968
0.69465720 0.32707488 0.55394539
0.14670558 0.52484783 0.69189884
0.34259939 0.56150395 0.81196367
0.34085049 0.80693324 0.41821785
0.50578278 0.67978982 0.31769706
0.59673085 0.67897178 0.53686664
0.33009973 0.79115591 0.48893868
position of ions in cartesian coordinates (Angst):
4.69565090 2.24026480 4.83579740
5.46766040 4.63916850 3.98718390
3.31980690 3.62459930 6.69427690
3.65495610 5.90964610 5.47677680
3.32930170 2.28616450 5.73560350
5.99003320 3.15629880 4.39789010
2.94959030 5.20211620 6.78201310
5.00064390 6.13077590 4.49387360
3.30806390 1.09627840 6.62460490
2.16067830 2.31823640 4.81058170
6.65021580 2.41885660 3.27669680
6.94657200 3.27074880 5.53945390
1.46705580 5.24847830 6.91898840
3.42599390 5.61503950 8.11963670
3.40850490 8.06933240 4.18217850
5.05782780 6.79789820 3.17697060
5.96730850 6.78971780 5.36866640
3.30099730 7.91155910 4.88938680
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1346
Maximum index for augmentation-charges 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3751096E+03 (-0.1432124E+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 = 1133.89209391
-Hartree energ DENC = -2922.58246176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44296243
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00754659
eigenvalues EBANDS = -269.36027823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.10958775 eV
energy without entropy = 375.11713434 energy(sigma->0) = 375.11210328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3714636E+03 (-0.3584294E+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 = 1133.89209391
-Hartree energ DENC = -2922.58246176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44296243
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00471932
eigenvalues EBANDS = -640.83612845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.64600344 eV
energy without entropy = 3.64128412 energy(sigma->0) = 3.64443033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1000147E+03 (-0.9967584E+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 = 1133.89209391
-Hartree energ DENC = -2922.58246176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44296243
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01733234
eigenvalues EBANDS = -740.86348994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.36874503 eV
energy without entropy = -96.38607738 energy(sigma->0) = -96.37452248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4301574E+01 (-0.4290010E+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 = 1133.89209391
-Hartree energ DENC = -2922.58246176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44296243
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02374468
eigenvalues EBANDS = -745.17147601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.67031876 eV
energy without entropy = -100.69406344 energy(sigma->0) = -100.67823366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8172552E-01 (-0.8170201E-01)
number of electron 50.0000008 magnetization
augmentation part 2.7090866 magnetization
Broyden mixing:
rms(total) = 0.22874E+01 rms(broyden)= 0.22865E+01
rms(prec ) = 0.27932E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.89209391
-Hartree energ DENC = -2922.58246176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44296243
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02331836
eigenvalues EBANDS = -745.25277521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.75204429 eV
energy without entropy = -100.77536265 energy(sigma->0) = -100.75981707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) : 0.8788103E+01 (-0.3065012E+01)
number of electron 50.0000009 magnetization
augmentation part 2.1434881 magnetization
Broyden mixing:
rms(total) = 0.11972E+01 rms(broyden)= 0.11969E+01
rms(prec ) = 0.13318E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1984
1.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.89209391
-Hartree energ DENC = -3025.26678682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.24794425
PAW double counting = 3168.23302096 -3106.63517287
entropy T*S EENTRO = 0.02437120
eigenvalues EBANDS = -639.09456261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.96394079 eV
energy without entropy = -91.98831199 energy(sigma->0) = -91.97206452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9038654E+00 (-0.1727720E+00)
number of electron 50.0000010 magnetization
augmentation part 2.0522827 magnetization
Broyden mixing:
rms(total) = 0.48183E+00 rms(broyden)= 0.48176E+00
rms(prec ) = 0.58728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2736
1.1117 1.4356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.89209391
-Hartree energ DENC = -3052.86629071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.45553084
PAW double counting = 4915.28951520 -4853.83339007
entropy T*S EENTRO = 0.02105434
eigenvalues EBANDS = -612.65374012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06007541 eV
energy without entropy = -91.08112976 energy(sigma->0) = -91.06709353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3831454E+00 (-0.5665582E-01)
number of electron 50.0000009 magnetization
augmentation part 2.0719866 magnetization
Broyden mixing:
rms(total) = 0.16631E+00 rms(broyden)= 0.16629E+00
rms(prec ) = 0.22722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4643
2.1713 1.1108 1.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.89209391
-Hartree energ DENC = -3068.74104961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.73300491
PAW double counting = 5673.89237642 -5612.44799676
entropy T*S EENTRO = 0.01875008
eigenvalues EBANDS = -597.65926019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67693004 eV
energy without entropy = -90.69568012 energy(sigma->0) = -90.68318007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8722126E-01 (-0.1324949E-01)
number of electron 50.0000009 magnetization
augmentation part 2.0741355 magnetization
Broyden mixing:
rms(total) = 0.43774E-01 rms(broyden)= 0.43751E-01
rms(prec ) = 0.88539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5531
2.4180 1.0936 1.0936 1.6072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.89209391
-Hartree energ DENC = -3084.87175054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72893855
PAW double counting = 5975.00542246 -5913.61731527
entropy T*S EENTRO = 0.01863273
eigenvalues EBANDS = -582.38088179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58970878 eV
energy without entropy = -90.60834151 energy(sigma->0) = -90.59591969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1049477E-01 (-0.4193422E-02)
number of electron 50.0000009 magnetization
augmentation part 2.0646032 magnetization
Broyden mixing:
rms(total) = 0.29688E-01 rms(broyden)= 0.29676E-01
rms(prec ) = 0.54350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6579
2.5081 2.5081 0.9538 1.1598 1.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.89209391
-Hartree energ DENC = -3094.64184525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11320096
PAW double counting = 5997.10467216 -5935.73107033
entropy T*S EENTRO = 0.01898879
eigenvalues EBANDS = -572.97040544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57921400 eV
energy without entropy = -90.59820280 energy(sigma->0) = -90.58554360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4811116E-02 (-0.1214499E-02)
number of electron 50.0000009 magnetization
augmentation part 2.0716336 magnetization
Broyden mixing:
rms(total) = 0.16340E-01 rms(broyden)= 0.16332E-01
rms(prec ) = 0.31213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6033
2.6420 2.3603 0.9291 1.1467 1.1467 1.3949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.89209391
-Hartree energ DENC = -3096.65411364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03880094
PAW double counting = 5906.51999421 -5845.09810976
entropy T*S EENTRO = 0.01887112
eigenvalues EBANDS = -570.93671309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58402512 eV
energy without entropy = -90.60289624 energy(sigma->0) = -90.59031549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.2278625E-02 (-0.2010999E-03)
number of electron 50.0000009 magnetization
augmentation part 2.0710846 magnetization
Broyden mixing:
rms(total) = 0.11453E-01 rms(broyden)= 0.11453E-01
rms(prec ) = 0.21169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7951
3.6203 2.5503 2.0637 1.1563 1.1563 0.9378 1.0810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.89209391
-Hartree energ DENC = -3099.10514017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12585579
PAW double counting = 5926.02090189 -5864.59930857
entropy T*S EENTRO = 0.01881430
eigenvalues EBANDS = -568.57467209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58630375 eV
energy without entropy = -90.60511805 energy(sigma->0) = -90.59257518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.4862089E-02 (-0.3092459E-03)
number of electron 50.0000009 magnetization
augmentation part 2.0674757 magnetization
Broyden mixing:
rms(total) = 0.64318E-02 rms(broyden)= 0.64258E-02
rms(prec ) = 0.10555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7331
3.8779 2.4264 2.2976 0.9565 1.1264 1.1264 1.0270 1.0270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.89209391
-Hartree energ DENC = -3101.53170794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17289033
PAW double counting = 5936.56875111 -5875.14714727
entropy T*S EENTRO = 0.01879254
eigenvalues EBANDS = -566.19998970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59116583 eV
energy without entropy = -90.60995837 energy(sigma->0) = -90.59743001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1724034E-02 (-0.3446581E-04)
number of electron 50.0000009 magnetization
augmentation part 2.0683058 magnetization
Broyden mixing:
rms(total) = 0.34610E-02 rms(broyden)= 0.34605E-02
rms(prec ) = 0.67724E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9186
5.2967 2.6704 2.3614 0.9441 1.2335 1.2259 1.2259 1.1546 1.1546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.89209391
-Hartree energ DENC = -3101.70918045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16762951
PAW double counting = 5933.41922719 -5871.99561642
entropy T*S EENTRO = 0.01876666
eigenvalues EBANDS = -566.02096146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59288987 eV
energy without entropy = -90.61165653 energy(sigma->0) = -90.59914542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.3284455E-02 (-0.7056191E-04)
number of electron 50.0000009 magnetization
augmentation part 2.0690100 magnetization
Broyden mixing:
rms(total) = 0.30268E-02 rms(broyden)= 0.30242E-02
rms(prec ) = 0.45499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8610
5.8209 2.7274 2.3185 1.6997 1.0341 1.0341 1.0745 1.0745 0.9130 0.9130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.89209391
-Hartree energ DENC = -3101.96493082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16043992
PAW double counting = 5931.18952383 -5869.76702571
entropy T*S EENTRO = 0.01873597
eigenvalues EBANDS = -565.76016261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59617432 eV
energy without entropy = -90.61491029 energy(sigma->0) = -90.60241965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4812496E-03 (-0.5373023E-05)
number of electron 50.0000009 magnetization
augmentation part 2.0688464 magnetization
Broyden mixing:
rms(total) = 0.19114E-02 rms(broyden)= 0.19112E-02
rms(prec ) = 0.30922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8786
6.1467 2.6768 2.5677 1.8177 1.1358 1.1358 1.1293 1.1293 1.0226 1.0226
0.8798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.89209391
-Hartree energ DENC = -3101.99338289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15912071
PAW double counting = 5930.72716067 -5869.30464034
entropy T*S EENTRO = 0.01872515
eigenvalues EBANDS = -565.73088397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59665557 eV
energy without entropy = -90.61538072 energy(sigma->0) = -90.60289729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 651
total energy-change (2. order) :-0.9035724E-03 (-0.2070544E-04)
number of electron 50.0000009 magnetization
augmentation part 2.0686882 magnetization
Broyden mixing:
rms(total) = 0.16081E-02 rms(broyden)= 0.16060E-02
rms(prec ) = 0.22633E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9751
7.0225 3.3335 2.5325 2.0982 1.0834 1.0834 1.4215 1.1222 1.1222 0.9184
0.9819 0.9819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.89209391
-Hartree energ DENC = -3101.99855568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15775872
PAW double counting = 5932.36522700 -5870.94244868
entropy T*S EENTRO = 0.01869626
eigenvalues EBANDS = -565.72548187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59755915 eV
energy without entropy = -90.61625540 energy(sigma->0) = -90.60379123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3275985E-03 (-0.3712805E-05)
number of electron 50.0000009 magnetization
augmentation part 2.0687681 magnetization
Broyden mixing:
rms(total) = 0.10782E-02 rms(broyden)= 0.10781E-02
rms(prec ) = 0.14236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0184
7.4127 3.8442 2.6364 2.3006 1.6337 1.0642 1.0642 1.1151 1.1151 1.0983
1.0983 0.9172 0.9396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.89209391
-Hartree energ DENC = -3101.93510524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15406183
PAW double counting = 5931.38060253 -5869.95752023
entropy T*S EENTRO = 0.01869807
eigenvalues EBANDS = -565.78586881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59788674 eV
energy without entropy = -90.61658482 energy(sigma->0) = -90.60411944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 511
total energy-change (2. order) :-0.1477088E-03 (-0.2494319E-05)
number of electron 50.0000009 magnetization
augmentation part 2.0687966 magnetization
Broyden mixing:
rms(total) = 0.36821E-03 rms(broyden)= 0.36748E-03
rms(prec ) = 0.51076E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0207
7.5033 4.3082 2.5139 2.5139 1.8314 1.1030 1.1030 1.1249 1.1249 1.1516
1.0611 1.0611 0.9742 0.9146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.89209391
-Hartree energ DENC = -3101.91681446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15334650
PAW double counting = 5931.33594370 -5869.91276349
entropy T*S EENTRO = 0.01870078
eigenvalues EBANDS = -565.80369258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59803445 eV
energy without entropy = -90.61673523 energy(sigma->0) = -90.60426805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 484
total energy-change (2. order) :-0.5649035E-04 (-0.8973503E-06)
number of electron 50.0000009 magnetization
augmentation part 2.0687414 magnetization
Broyden mixing:
rms(total) = 0.30590E-03 rms(broyden)= 0.30561E-03
rms(prec ) = 0.40184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0340
7.7534 4.5739 2.6296 2.6296 1.9096 1.0820 1.0820 1.5209 1.1293 1.1293
1.1588 1.1588 0.9483 0.9483 0.8564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.89209391
-Hartree energ DENC = -3101.91654926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15385520
PAW double counting = 5931.64441360 -5870.22158174
entropy T*S EENTRO = 0.01870337
eigenvalues EBANDS = -565.80417722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59809094 eV
energy without entropy = -90.61679432 energy(sigma->0) = -90.60432540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.2461550E-04 (-0.3723078E-06)
number of electron 50.0000009 magnetization
augmentation part 2.0687462 magnetization
Broyden mixing:
rms(total) = 0.32952E-03 rms(broyden)= 0.32949E-03
rms(prec ) = 0.41531E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0191
7.8577 4.8314 2.8416 2.6817 1.9407 1.8138 1.1089 1.1089 1.1487 1.1487
1.1292 1.1292 0.9054 0.9054 0.8768 0.8768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.89209391
-Hartree energ DENC = -3101.92076454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15412803
PAW double counting = 5931.65266695 -5870.22992035
entropy T*S EENTRO = 0.01870244
eigenvalues EBANDS = -565.80017319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59811556 eV
energy without entropy = -90.61681800 energy(sigma->0) = -90.60434971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.6902890E-05 (-0.9509386E-07)
number of electron 50.0000009 magnetization
augmentation part 2.0687462 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.89209391
-Hartree energ DENC = -3101.92245938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15416047
PAW double counting = 5931.61720421 -5870.19444285
entropy T*S EENTRO = 0.01870159
eigenvalues EBANDS = -565.79853161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59812246 eV
energy without entropy = -90.61682406 energy(sigma->0) = -90.60435633
--------------------------------------------------------------------------------------------------------
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 -79.5627 2 -79.7134 3 -79.5443 4 -79.8045 5 -93.0309
6 -93.0405 7 -93.1017 8 -93.3665 9 -39.6266 10 -39.6177
11 -39.5969 12 -39.5059 13 -39.6257 14 -39.5975 15 -40.7579
16 -39.9343 17 -39.8295 18 -40.8736
E-fermi : -5.6895 XC(G=0): -2.5750 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3375 2.00000
2 -23.7990 2.00000
3 -23.7238 2.00000
4 -23.1609 2.00000
5 -14.3161 2.00000
6 -13.0598 2.00000
7 -13.0025 2.00000
8 -11.0380 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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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.734 20.532 0.057 0.029 -0.006 -0.072 -0.037 0.007
-0.045 0.057 -10.224 0.012 -0.038 12.625 -0.016 0.051
-0.023 0.029 0.012 -10.227 0.061 -0.016 12.629 -0.082
0.005 -0.006 -0.038 0.061 -10.317 0.051 -0.082 12.749
0.056 -0.072 12.625 -0.016 0.051 -15.508 0.021 -0.068
0.029 -0.037 -0.016 12.629 -0.082 0.021 -15.514 0.110
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total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.158 0.079 -0.018 0.064 0.032 -0.007
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0.158 0.145 2.278 -0.025 0.074 0.284 -0.016 0.052
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-0.007 -0.003 0.052 -0.085 0.410 0.015 -0.024 0.076
------------------------ 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 39.31359 1267.19274 -172.61639 -77.42162 -42.94982 -747.62947
Hartree 768.30347 1710.45850 623.16048 -56.64441 -34.92808 -486.76878
E(xc) -204.91441 -204.27280 -205.01288 -0.14069 -0.08633 -0.61080
Local -1388.80917 -3538.36945 -1034.12247 132.01654 76.21421 1212.63183
n-local 13.76927 13.93094 15.78246 0.91194 0.84078 -1.16483
augment 7.78166 7.17255 7.72062 -0.03829 -0.13158 0.83807
Kinetic 754.23196 738.35625 753.80071 -0.07773 0.30784 25.37110
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7905819 2.0017854 -3.7544143 -1.3942433 -0.7329753 2.6671282
in kB -4.4710071 3.2072152 -6.0152375 -2.2338250 -1.1743564 4.2732123
external PRESSURE = -2.4263432 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
-----------------------------------------------------------------------------------------------
-.364E+02 0.200E+03 0.683E+02 0.383E+02 -.219E+03 -.777E+02 -.179E+01 0.182E+02 0.938E+01 0.158E-03 0.181E-04 0.388E-03
-.108E+03 -.403E+02 0.174E+03 0.106E+03 0.418E+02 -.193E+03 0.205E+01 -.146E+01 0.187E+02 0.353E-03 0.341E-03 0.475E-03
0.621E+02 0.706E+02 -.188E+03 -.548E+02 -.766E+02 0.205E+03 -.716E+01 0.502E+01 -.170E+02 0.216E-03 -.252E-03 0.134E-02
0.928E+02 -.154E+03 0.375E+01 -.102E+03 0.162E+03 -.109E+02 0.947E+01 -.816E+01 0.680E+01 0.511E-03 0.154E-03 0.434E-03
0.121E+03 0.144E+03 -.167E+02 -.123E+03 -.146E+03 0.165E+02 0.210E+01 0.195E+01 0.370E+00 -.174E-03 0.858E-03 0.104E-02
-.177E+03 0.749E+02 0.422E+02 0.180E+03 -.758E+02 -.411E+02 -.272E+01 0.194E+00 -.846E+00 0.296E-03 0.147E-04 0.592E-04
0.113E+03 -.964E+02 -.136E+03 -.114E+03 0.941E+02 0.141E+03 0.176E+01 0.204E+01 -.441E+01 -.112E-04 -.154E-02 0.878E-03
-.687E+02 -.156E+03 0.585E+02 0.753E+02 0.158E+03 -.595E+02 -.679E+01 -.254E+01 0.145E+01 0.719E-03 0.303E-03 -.298E-03
0.107E+02 0.419E+02 -.296E+02 -.107E+02 -.445E+02 0.315E+02 0.351E-01 0.255E+01 -.192E+01 -.392E-04 0.169E-04 0.678E-04
0.465E+02 0.154E+02 0.267E+02 -.489E+02 -.154E+02 -.286E+02 0.245E+01 -.623E-01 0.196E+01 -.485E-04 0.262E-05 0.652E-04
-.326E+02 0.256E+02 0.367E+02 0.339E+02 -.269E+02 -.390E+02 -.140E+01 0.161E+01 0.232E+01 0.714E-04 -.427E-04 -.440E-04
-.463E+02 0.610E+01 -.289E+02 0.482E+02 -.585E+01 0.313E+02 -.201E+01 -.218E+00 -.238E+01 0.458E-04 0.121E-04 0.391E-04
0.509E+02 -.107E+02 -.162E+02 -.541E+02 0.111E+02 0.160E+02 0.312E+01 0.939E-02 -.441E+00 -.204E-05 -.825E-04 0.116E-03
-.359E+01 -.204E+02 -.505E+02 0.497E+01 0.216E+02 0.534E+02 -.950E+00 -.789E+00 -.297E+01 -.209E-04 -.872E-04 0.176E-04
0.100E+02 -.259E+02 0.330E+02 -.935E+01 0.276E+02 -.389E+02 -.684E+00 -.119E+01 0.516E+01 0.420E-04 0.735E-04 0.328E-04
-.818E+01 -.314E+02 0.444E+02 0.776E+01 0.331E+02 -.473E+02 -.328E+00 -.137E+01 0.294E+01 0.571E-04 0.660E-04 -.639E-05
-.403E+02 -.332E+02 -.205E+02 0.429E+02 0.349E+02 0.228E+02 -.219E+01 -.152E+01 -.199E+01 0.103E-04 0.156E-04 -.245E-04
0.182E+02 -.258E+02 -.126E+02 -.193E+02 0.248E+02 0.183E+02 0.904E+00 0.116E+01 -.521E+01 0.372E-04 0.152E-03 -.371E-04
-----------------------------------------------------------------------------------------------
0.412E+01 -.154E+02 -.120E+02 -.746E-13 0.146E-12 0.924E-13 -.411E+01 0.154E+02 0.120E+02 0.222E-02 0.194E-04 0.455E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69565 2.24026 4.83580 0.124943 -0.135430 -0.048604
5.46766 4.63917 3.98718 0.194129 0.118233 -0.121823
3.31981 3.62460 6.69428 0.141694 -1.067395 -0.072199
3.65496 5.90965 5.47678 0.081771 0.263349 -0.348628
3.32930 2.28616 5.73560 -0.053839 0.107286 0.180568
5.99003 3.15630 4.39789 0.191616 -0.694867 0.265507
2.94959 5.20212 6.78201 -0.079344 -0.255384 0.263113
5.00064 6.13078 4.49387 -0.173730 -0.771016 0.435878
3.30806 1.09628 6.62460 -0.017893 -0.027135 -0.016894
2.16068 2.31824 4.81058 -0.023467 -0.018157 0.016683
6.65022 2.41886 3.27670 -0.140865 0.294866 -0.024631
6.94657 3.27075 5.53945 -0.041073 0.030781 0.017886
1.46706 5.24848 6.91899 -0.076871 0.422864 -0.612429
3.42599 5.61504 8.11964 0.430356 0.446075 -0.065721
3.40850 8.06933 4.18218 0.007338 0.558570 -0.735589
5.05783 6.79790 3.17697 -0.756216 0.360844 0.008862
5.96731 6.78972 5.36867 0.414649 0.174450 0.324555
3.30100 7.91156 4.88939 -0.223197 0.192067 0.533467
-----------------------------------------------------------------------------------
total drift: 0.011972 0.005874 -0.011952
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5981224623 eV
energy without entropy= -90.6168240552 energy(sigma->0) = -90.60435633
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.975 0.005 4.218
2 1.237 2.983 0.005 4.225
3 1.237 2.984 0.005 4.225
4 1.232 2.969 0.004 4.206
5 0.673 0.960 0.308 1.940
6 0.672 0.964 0.312 1.948
7 0.671 0.967 0.317 1.955
8 0.672 0.943 0.294 1.909
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.163 0.001 0.000 0.164
16 0.152 0.001 0.000 0.153
17 0.156 0.001 0.000 0.156
18 0.160 0.002 0.000 0.162
--------------------------------------------------
tot 9.17 15.75 1.25 26.18
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 157.049
User time (sec): 156.225
System time (sec): 0.824
Elapsed time (sec): 157.190
Maximum memory used (kb): 888412.
Average memory used (kb): N/A
Minor page faults: 151494
Major page faults: 0
Voluntary context switches: 2558