./iterations/neb0_image01_iter22_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 21:29:24
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.243 0.471- 6 1.64 5 1.65
2 0.556 0.476 0.367- 8 1.65 6 1.65
3 0.332 0.379 0.659- 7 1.64 5 1.65
4 0.270 0.645 0.625- 18 0.98 7 1.64
5 0.328 0.250 0.557- 9 1.49 10 1.49 1 1.65 3 1.65
6 0.601 0.331 0.431- 11 1.49 12 1.50 1 1.64 2 1.65
7 0.267 0.515 0.726- 13 1.48 14 1.50 3 1.64 4 1.64
8 0.529 0.639 0.372- 16 1.48 17 1.49 15 1.51 2 1.65
9 0.317 0.125 0.639- 5 1.49
10 0.214 0.262 0.462- 5 1.49
11 0.674 0.250 0.330- 6 1.49
12 0.685 0.350 0.554- 6 1.50
13 0.122 0.490 0.746- 7 1.48
14 0.342 0.534 0.855- 7 1.50
15 0.388 0.680 0.340- 8 1.51
16 0.614 0.705 0.271- 8 1.48
17 0.560 0.688 0.509- 8 1.49
18 0.343 0.711 0.616- 4 0.98
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)
0.468185330 0.242599360 0.471484730
0.555775660 0.476070520 0.367042090
0.332495660 0.379422930 0.659133650
0.270436900 0.644545690 0.625447210
0.327971510 0.249824730 0.557439040
0.600663290 0.330813660 0.431235890
0.267446180 0.514588730 0.725761580
0.529109180 0.638505230 0.372101410
0.317360530 0.125403470 0.638882290
0.213752680 0.262497410 0.462192900
0.674174520 0.249996870 0.329930310
0.684830070 0.350107830 0.553541590
0.122448080 0.490097520 0.746444280
0.341727210 0.533691380 0.854692100
0.387570650 0.680459750 0.340047610
0.613950630 0.704587090 0.270562200
0.559601340 0.688487050 0.509050410
0.342586700 0.710818730 0.616068680
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)
0.46818533 0.24259936 0.47148473
0.55577566 0.47607052 0.36704209
0.33249566 0.37942293 0.65913365
0.27043690 0.64454569 0.62544721
0.32797151 0.24982473 0.55743904
0.60066329 0.33081366 0.43123589
0.26744618 0.51458873 0.72576158
0.52910918 0.63850523 0.37210141
0.31736053 0.12540347 0.63888229
0.21375268 0.26249741 0.46219290
0.67417452 0.24999687 0.32993031
0.68483007 0.35010783 0.55354159
0.12244808 0.49009752 0.74644428
0.34172721 0.53369138 0.85469210
0.38757065 0.68045975 0.34004761
0.61395063 0.70458709 0.27056220
0.55960134 0.68848705 0.50905041
0.34258670 0.71081873 0.61606868
position of ions in cartesian coordinates (Angst):
4.68185330 2.42599360 4.71484730
5.55775660 4.76070520 3.67042090
3.32495660 3.79422930 6.59133650
2.70436900 6.44545690 6.25447210
3.27971510 2.49824730 5.57439040
6.00663290 3.30813660 4.31235890
2.67446180 5.14588730 7.25761580
5.29109180 6.38505230 3.72101410
3.17360530 1.25403470 6.38882290
2.13752680 2.62497410 4.62192900
6.74174520 2.49996870 3.29930310
6.84830070 3.50107830 5.53541590
1.22448080 4.90097520 7.46444280
3.41727210 5.33691380 8.54692100
3.87570650 6.80459750 3.40047610
6.13950630 7.04587090 2.70562200
5.59601340 6.88487050 5.09050410
3.42586700 7.10818730 6.16068680
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4063 (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) : 0.3652663E+03 (-0.1429055E+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 = 860.19652311
-Hartree energ DENC = -2656.25659833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77667546
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00013128
eigenvalues EBANDS = -271.17523352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.26631599 eV
energy without entropy = 365.26618471 energy(sigma->0) = 365.26627223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3626467E+03 (-0.3505116E+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 = 860.19652311
-Hartree energ DENC = -2656.25659833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77667546
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00301462
eigenvalues EBANDS = -633.82481999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.61961286 eV
energy without entropy = 2.61659824 energy(sigma->0) = 2.61860799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9828163E+02 (-0.9794979E+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 = 860.19652311
-Hartree energ DENC = -2656.25659833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77667546
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02395040
eigenvalues EBANDS = -732.12738443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.66201580 eV
energy without entropy = -95.68596620 energy(sigma->0) = -95.66999927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4433640E+01 (-0.4423741E+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 = 860.19652311
-Hartree energ DENC = -2656.25659833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77667546
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03496403
eigenvalues EBANDS = -736.57203815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.09565589 eV
energy without entropy = -100.13061992 energy(sigma->0) = -100.10731056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8813531E-01 (-0.8808736E-01)
number of electron 50.0000023 magnetization
augmentation part 2.6740791 magnetization
Broyden mixing:
rms(total) = 0.22140E+01 rms(broyden)= 0.22130E+01
rms(prec ) = 0.27244E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.19652311
-Hartree energ DENC = -2656.25659833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77667546
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03448143
eigenvalues EBANDS = -736.65969085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18379120 eV
energy without entropy = -100.21827262 energy(sigma->0) = -100.19528500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8595240E+01 (-0.3104197E+01)
number of electron 50.0000020 magnetization
augmentation part 2.1114660 magnetization
Broyden mixing:
rms(total) = 0.11611E+01 rms(broyden)= 0.11607E+01
rms(prec ) = 0.12941E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1648
1.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.19652311
-Hartree energ DENC = -2758.81215467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.51812292
PAW double counting = 3095.30986717 -3033.72064555
entropy T*S EENTRO = 0.02207561
eigenvalues EBANDS = -630.73749076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.58855098 eV
energy without entropy = -91.61062658 energy(sigma->0) = -91.59590951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8051078E+00 (-0.1822367E+00)
number of electron 50.0000020 magnetization
augmentation part 2.0247856 magnetization
Broyden mixing:
rms(total) = 0.48201E+00 rms(broyden)= 0.48194E+00
rms(prec ) = 0.58840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2604
1.1417 1.3791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.19652311
-Hartree energ DENC = -2784.48120627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.57712929
PAW double counting = 4696.81818060 -4635.34149430
entropy T*S EENTRO = 0.02131123
eigenvalues EBANDS = -606.20903802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78344317 eV
energy without entropy = -90.80475440 energy(sigma->0) = -90.79054691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3791379E+00 (-0.5633657E-01)
number of electron 50.0000020 magnetization
augmentation part 2.0476952 magnetization
Broyden mixing:
rms(total) = 0.16780E+00 rms(broyden)= 0.16779E+00
rms(prec ) = 0.22816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
2.2035 1.0999 1.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.19652311
-Hartree energ DENC = -2799.26404542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.80772359
PAW double counting = 5399.10808766 -5337.63255035
entropy T*S EENTRO = 0.02063470
eigenvalues EBANDS = -592.27582978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40430528 eV
energy without entropy = -90.42493998 energy(sigma->0) = -90.41118352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8432420E-01 (-0.1389359E-01)
number of electron 50.0000020 magnetization
augmentation part 2.0509796 magnetization
Broyden mixing:
rms(total) = 0.43627E-01 rms(broyden)= 0.43603E-01
rms(prec ) = 0.85478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4975
2.3505 1.1105 1.1105 1.4187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.19652311
-Hartree energ DENC = -2815.20020140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.83688816
PAW double counting = 5702.64217876 -5641.22242402
entropy T*S EENTRO = 0.02049272
eigenvalues EBANDS = -577.22858962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31998108 eV
energy without entropy = -90.34047380 energy(sigma->0) = -90.32681199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5641488E-02 (-0.4303374E-02)
number of electron 50.0000019 magnetization
augmentation part 2.0403714 magnetization
Broyden mixing:
rms(total) = 0.31242E-01 rms(broyden)= 0.31228E-01
rms(prec ) = 0.53926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5124
2.2336 2.2336 1.1025 1.1025 0.8900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.19652311
-Hartree energ DENC = -2823.53356534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18895392
PAW double counting = 5736.55793232 -5675.15199058
entropy T*S EENTRO = 0.02062690
eigenvalues EBANDS = -569.22797112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31433959 eV
energy without entropy = -90.33496649 energy(sigma->0) = -90.32121522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3535495E-02 (-0.6261969E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0415948 magnetization
Broyden mixing:
rms(total) = 0.16315E-01 rms(broyden)= 0.16314E-01
rms(prec ) = 0.34784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5224
2.6413 1.9935 1.0576 1.0576 1.1922 1.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.19652311
-Hartree energ DENC = -2824.86334383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16634431
PAW double counting = 5692.31380840 -5630.87992601
entropy T*S EENTRO = 0.02051515
eigenvalues EBANDS = -567.90694741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31787509 eV
energy without entropy = -90.33839024 energy(sigma->0) = -90.32471347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3385976E-02 (-0.7146088E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0464848 magnetization
Broyden mixing:
rms(total) = 0.12367E-01 rms(broyden)= 0.12355E-01
rms(prec ) = 0.23217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5209
2.6218 2.6218 0.9569 1.1301 1.1301 1.0927 1.0927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.19652311
-Hartree energ DENC = -2827.09033113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22482431
PAW double counting = 5684.89201550 -5623.44313036
entropy T*S EENTRO = 0.02026965
eigenvalues EBANDS = -565.75658333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32126106 eV
energy without entropy = -90.34153071 energy(sigma->0) = -90.32801761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.2995483E-02 (-0.1233968E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0458220 magnetization
Broyden mixing:
rms(total) = 0.75664E-02 rms(broyden)= 0.75659E-02
rms(prec ) = 0.14691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6535
3.4395 2.4566 2.0463 0.9313 1.0868 1.0868 1.0904 1.0904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.19652311
-Hartree energ DENC = -2828.13348632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21535417
PAW double counting = 5664.60769640 -5603.15530901
entropy T*S EENTRO = 0.02034893
eigenvalues EBANDS = -564.71053503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32425655 eV
energy without entropy = -90.34460548 energy(sigma->0) = -90.33103952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2830713E-02 (-0.1482490E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0442179 magnetization
Broyden mixing:
rms(total) = 0.54506E-02 rms(broyden)= 0.54469E-02
rms(prec ) = 0.90910E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7301
4.4135 2.5984 2.2625 1.1431 1.1431 1.0710 0.9169 1.0113 1.0113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.19652311
-Hartree energ DENC = -2829.56411882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25161290
PAW double counting = 5676.18691708 -5614.73532388
entropy T*S EENTRO = 0.02034079
eigenvalues EBANDS = -563.31818963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32708726 eV
energy without entropy = -90.34742805 energy(sigma->0) = -90.33386752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.2361251E-02 (-0.4218588E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0433205 magnetization
Broyden mixing:
rms(total) = 0.38840E-02 rms(broyden)= 0.38824E-02
rms(prec ) = 0.58641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7501
5.1031 2.6789 2.2937 1.0548 1.0548 1.3871 1.0839 1.0839 0.8803 0.8803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.19652311
-Hartree energ DENC = -2830.04256455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25963814
PAW double counting = 5679.08766349 -5617.63850718
entropy T*S EENTRO = 0.02023619
eigenvalues EBANDS = -562.84758890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32944851 eV
energy without entropy = -90.34968470 energy(sigma->0) = -90.33619391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1054264E-02 (-0.4170764E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0446787 magnetization
Broyden mixing:
rms(total) = 0.29518E-02 rms(broyden)= 0.29491E-02
rms(prec ) = 0.43122E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8381
5.7860 2.9251 2.5979 1.7170 0.9967 0.9967 1.1201 1.1201 1.0339 1.0339
0.8916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.19652311
-Hartree energ DENC = -2830.03865583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25118320
PAW double counting = 5675.84556118 -5614.39308773
entropy T*S EENTRO = 0.02019495
eigenvalues EBANDS = -562.84737285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33050277 eV
energy without entropy = -90.35069773 energy(sigma->0) = -90.33723442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 700
total energy-change (2. order) :-0.9175921E-03 (-0.1487350E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0449377 magnetization
Broyden mixing:
rms(total) = 0.18369E-02 rms(broyden)= 0.18363E-02
rms(prec ) = 0.24520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8306
6.3925 3.0434 2.5055 2.0148 0.9970 0.9970 1.1144 1.1144 0.9862 0.9862
0.9790 0.8367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.19652311
-Hartree energ DENC = -2830.11642033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25019263
PAW double counting = 5677.13638697 -5615.68342085
entropy T*S EENTRO = 0.02022267
eigenvalues EBANDS = -562.77005577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33142037 eV
energy without entropy = -90.35164304 energy(sigma->0) = -90.33816126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2051856E-03 (-0.4450535E-05)
number of electron 50.0000019 magnetization
augmentation part 2.0449227 magnetization
Broyden mixing:
rms(total) = 0.12882E-02 rms(broyden)= 0.12878E-02
rms(prec ) = 0.17171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8831
6.6782 3.4421 2.4717 2.3091 1.4912 0.9834 0.9834 1.0972 1.0972 1.0752
1.0752 0.8885 0.8885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.19652311
-Hartree energ DENC = -2830.06514169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24665019
PAW double counting = 5676.51262437 -5615.05917507
entropy T*S EENTRO = 0.02021876
eigenvalues EBANDS = -562.81847642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33162555 eV
energy without entropy = -90.35184431 energy(sigma->0) = -90.33836514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 578
total energy-change (2. order) :-0.2117992E-03 (-0.3776044E-05)
number of electron 50.0000019 magnetization
augmentation part 2.0445522 magnetization
Broyden mixing:
rms(total) = 0.38940E-03 rms(broyden)= 0.38841E-03
rms(prec ) = 0.59380E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9073
7.1949 3.7996 2.5325 2.5325 1.6157 0.9815 0.9815 1.0638 1.0638 1.0320
0.9342 0.9342 1.0182 1.0182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.19652311
-Hartree energ DENC = -2830.07949430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24770039
PAW double counting = 5677.91671610 -5616.46371436
entropy T*S EENTRO = 0.02019887
eigenvalues EBANDS = -562.80491834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33183735 eV
energy without entropy = -90.35203622 energy(sigma->0) = -90.33857031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6054621E-04 (-0.5402120E-06)
number of electron 50.0000019 magnetization
augmentation part 2.0445013 magnetization
Broyden mixing:
rms(total) = 0.37796E-03 rms(broyden)= 0.37788E-03
rms(prec ) = 0.49688E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9409
7.5171 4.2463 2.6444 2.3885 1.9316 0.9974 0.9974 1.1108 1.1108 1.1685
1.1685 0.9929 0.9929 0.9229 0.9229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.19652311
-Hartree energ DENC = -2830.06896864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24743348
PAW double counting = 5678.07181175 -5616.61893119
entropy T*S EENTRO = 0.02019787
eigenvalues EBANDS = -562.81511548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33189790 eV
energy without entropy = -90.35209577 energy(sigma->0) = -90.33863052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.3079970E-04 (-0.3887434E-06)
number of electron 50.0000019 magnetization
augmentation part 2.0444699 magnetization
Broyden mixing:
rms(total) = 0.33473E-03 rms(broyden)= 0.33466E-03
rms(prec ) = 0.41674E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8765
7.5935 4.3371 2.6701 2.2663 1.9218 1.0062 1.0062 1.1296 1.1296 1.1510
1.1510 1.0718 0.9491 0.9491 0.8460 0.8460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.19652311
-Hartree energ DENC = -2830.07435148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24794435
PAW double counting = 5678.02074435 -5616.56811404
entropy T*S EENTRO = 0.02020436
eigenvalues EBANDS = -562.81003054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33192870 eV
energy without entropy = -90.35213306 energy(sigma->0) = -90.33866348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.7674121E-05 (-0.1190995E-06)
number of electron 50.0000019 magnetization
augmentation part 2.0444699 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.19652311
-Hartree energ DENC = -2830.07085575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24773472
PAW double counting = 5677.73470924 -5616.28205707
entropy T*S EENTRO = 0.02020458
eigenvalues EBANDS = -562.81334640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33193637 eV
energy without entropy = -90.35214096 energy(sigma->0) = -90.33867123
--------------------------------------------------------------------------------------------------------
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 -79.6538 2 -79.7436 3 -79.6368 4 -79.6846 5 -93.1644
6 -93.1456 7 -92.9574 8 -92.8432 9 -39.7137 10 -39.6908
11 -39.6145 12 -39.5915 13 -39.4539 14 -39.5453 15 -39.6284
16 -39.7605 17 -39.8964 18 -43.8483
E-fermi : -5.7797 XC(G=0): -2.6514 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1697 2.00000
2 -23.9776 2.00000
3 -23.6407 2.00000
4 -23.3158 2.00000
5 -14.0904 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.673 -16.753 -0.045 -0.022 0.004 0.057 0.027 -0.005
-16.753 20.557 0.058 0.028 -0.005 -0.073 -0.035 0.006
-0.045 0.058 -10.243 0.011 -0.037 12.652 -0.014 0.049
-0.022 0.028 0.011 -10.243 0.059 -0.014 12.651 -0.079
0.004 -0.005 -0.037 0.059 -10.341 0.049 -0.079 12.783
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-0.005 0.006 0.049 -0.079 12.783 -0.066 0.106 -15.722
total augmentation occupancy for first ion, spin component: 1
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0.158 0.147 2.268 -0.018 0.072 0.280 -0.014 0.050
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-0.004 -0.002 0.050 -0.081 0.415 0.014 -0.023 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -18.40640 992.11980 -113.51891 -64.08924 -31.53704 -577.32082
Hartree 727.24766 1401.46817 701.33655 -60.34528 -12.24479 -420.88574
E(xc) -204.02247 -203.23911 -204.29139 0.07850 -0.02286 -0.29696
Local -1289.30962 -2942.44446 -1184.11406 132.75092 40.94329 986.32187
n-local 16.33759 16.26028 15.87780 -0.18288 -1.04507 -0.07106
augment 7.33712 6.32207 8.32634 -0.56652 0.26757 0.42252
Kinetic 749.66811 717.31729 765.43603 -7.00688 4.06966 11.11440
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6149412 -4.6629121 -3.4145905 0.6386219 0.4307728 -0.7157831
in kB -5.7917768 -7.4708121 -5.4707796 1.0231855 0.6901745 -1.1468115
external PRESSURE = -6.2444562 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
-----------------------------------------------------------------------------------------------
-.291E+02 0.182E+03 0.634E+02 0.306E+02 -.201E+03 -.723E+02 -.167E+01 0.185E+02 0.897E+01 0.103E-03 -.213E-03 0.938E-04
-.640E+02 -.431E+02 0.132E+03 0.610E+02 0.387E+02 -.145E+03 0.303E+01 0.420E+01 0.138E+02 -.285E-03 -.233E-03 -.744E-03
0.138E+02 0.494E+02 -.122E+03 -.332E+00 -.508E+02 0.129E+03 -.133E+02 0.116E+01 -.756E+01 0.518E-03 -.152E-04 0.557E-03
0.103E+03 -.152E+03 0.184E+02 -.133E+03 0.152E+03 -.351E+02 0.304E+02 0.883E+00 0.165E+02 0.223E-03 0.603E-03 0.348E-03
0.118E+03 0.130E+03 0.835E+00 -.121E+03 -.132E+03 -.122E+01 0.277E+01 0.222E+01 0.477E+00 -.880E-04 0.271E-03 0.647E-03
-.162E+03 0.601E+02 0.180E+02 0.166E+03 -.622E+02 -.169E+02 -.341E+01 0.218E+01 -.113E+01 -.349E-03 0.128E-02 -.577E-03
0.728E+02 -.268E+02 -.149E+03 -.751E+02 0.272E+02 0.152E+03 0.215E+01 -.491E+00 -.281E+01 0.232E-03 -.353E-03 -.716E-04
-.151E+02 -.140E+03 0.446E+02 0.152E+02 0.145E+03 -.447E+02 -.376E+00 -.425E+01 -.145E-01 0.213E-03 -.136E-02 -.282E-04
0.125E+02 0.425E+02 -.244E+02 -.127E+02 -.451E+02 0.261E+02 0.226E+00 0.263E+01 -.173E+01 -.579E-04 -.677E-04 0.858E-04
0.439E+02 0.117E+02 0.288E+02 -.463E+02 -.114E+02 -.308E+02 0.240E+01 -.266E+00 0.202E+01 -.328E-04 -.188E-04 0.873E-04
-.336E+02 0.277E+02 0.316E+02 0.352E+02 -.293E+02 -.338E+02 -.157E+01 0.176E+01 0.214E+01 0.737E-05 -.510E-04 -.937E-04
-.413E+02 0.241E+01 -.318E+02 0.430E+02 -.192E+01 0.342E+02 -.175E+01 -.360E+00 -.255E+01 0.119E-04 0.363E-04 0.643E-04
0.484E+02 0.338E+01 -.204E+02 -.515E+02 -.387E+01 0.209E+02 0.312E+01 0.512E+00 -.434E+00 -.541E-04 -.319E-04 0.422E-04
-.123E+02 -.957E+01 -.464E+02 0.137E+02 0.101E+02 0.489E+02 -.152E+01 -.342E+00 -.267E+01 0.247E-04 0.253E-05 0.173E-04
0.289E+02 -.236E+02 0.225E+02 -.315E+02 0.242E+02 -.231E+02 0.282E+01 -.888E+00 0.646E+00 0.222E-04 0.181E-04 0.178E-04
-.236E+02 -.269E+02 0.295E+02 0.256E+02 0.284E+02 -.317E+02 -.180E+01 -.143E+01 0.221E+01 0.289E-04 0.331E-04 -.636E-04
-.206E+02 -.290E+02 -.246E+02 0.213E+02 0.301E+02 0.275E+02 -.672E+00 -.102E+01 -.280E+01 -.563E-04 -.348E-05 0.458E-04
-.540E+02 -.771E+02 0.286E+01 0.593E+02 0.819E+02 -.358E+01 -.564E+01 -.546E+01 0.924E+00 0.103E-04 0.329E-04 0.482E-04
-----------------------------------------------------------------------------------------------
-.152E+02 -.195E+02 -.260E+02 -.568E-13 -.284E-13 -.515E-13 0.152E+02 0.195E+02 0.260E+02 0.472E-03 -.747E-04 0.476E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68185 2.42599 4.71485 -0.212337 -0.033267 0.084093
5.55776 4.76071 3.67042 0.003509 -0.210504 0.040527
3.32496 3.79423 6.59134 0.111202 -0.271434 -0.262699
2.70437 6.44546 6.25447 0.442019 0.675708 -0.184079
3.27972 2.49825 5.57439 0.090309 0.199070 0.086692
6.00663 3.30814 4.31236 0.044537 0.090459 -0.024971
2.67446 5.14589 7.25762 -0.135866 -0.121215 0.306760
5.29109 6.38505 3.72101 -0.320311 0.061377 -0.094055
3.17361 1.25403 6.38882 0.016596 0.041179 -0.040450
2.13753 2.62497 4.62193 0.033609 0.000867 0.036757
6.74175 2.49997 3.29930 -0.056929 0.176568 -0.037286
6.84830 3.50108 5.53542 -0.083796 0.131146 -0.102754
1.22448 4.90098 7.46444 -0.021866 0.020383 0.053068
3.41727 5.33691 8.54692 -0.059168 0.141727 -0.203917
3.87571 6.80460 3.40048 0.212273 -0.364982 0.078790
6.13951 7.04587 2.70562 0.250995 0.061400 -0.051857
5.59601 6.88487 5.09050 0.094129 0.095406 0.110015
3.42587 7.10819 6.16069 -0.408906 -0.693887 0.205366
-----------------------------------------------------------------------------------
total drift: -0.014330 0.012684 0.027035
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3319363708 eV
energy without entropy= -90.3521409556 energy(sigma->0) = -90.33867123
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.971 0.005 4.214
2 1.231 2.974 0.004 4.209
3 1.234 2.977 0.004 4.215
4 1.241 2.949 0.009 4.199
5 0.670 0.950 0.302 1.922
6 0.669 0.949 0.303 1.920
7 0.672 0.960 0.307 1.939
8 0.685 0.976 0.205 1.866
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.151 0.001 0.000 0.151
15 0.148 0.001 0.000 0.149
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.148 0.005 0.000 0.154
--------------------------------------------------
tot 9.15 15.72 1.14 26.01
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.026
User time (sec): 157.270
System time (sec): 0.756
Elapsed time (sec): 158.190
Maximum memory used (kb): 884504.
Average memory used (kb): N/A
Minor page faults: 145012
Major page faults: 0
Voluntary context switches: 2400