iterations/neb0_image03_iter24_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 21:34:58
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 0.232 0.479- 5 1.64 6 1.66
2 0.541 0.478 0.383- 6 1.66 8 1.67
3 0.332 0.377 0.660- 7 1.64 5 1.64
4 0.309 0.628 0.589- 18 1.03 7 1.64
5 0.331 0.241 0.568- 10 1.50 9 1.50 3 1.64 1 1.64
6 0.596 0.329 0.434- 11 1.52 12 1.52 1 1.66 2 1.66
7 0.274 0.522 0.709- 13 1.47 14 1.48 4 1.64 3 1.64
8 0.519 0.643 0.390- 17 1.46 16 1.47 15 1.50 2 1.67
9 0.326 0.119 0.655- 5 1.50
10 0.215 0.243 0.474- 5 1.50
11 0.667 0.246 0.329- 6 1.52
12 0.690 0.337 0.553- 6 1.52
13 0.128 0.507 0.720- 7 1.47
14 0.341 0.550 0.838- 7 1.48
15 0.388 0.713 0.374- 8 1.50
16 0.588 0.696 0.271- 8 1.47
17 0.574 0.681 0.520- 8 1.46
18 0.319 0.731 0.586- 4 1.03
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)
0.469768520 0.232002750 0.479382370
0.541196960 0.477723440 0.382663490
0.332100660 0.376748130 0.660421070
0.309168820 0.627890700 0.589260280
0.331495670 0.240999270 0.567918800
0.595992200 0.329446690 0.433552480
0.274235480 0.522100500 0.709114420
0.519476880 0.642675160 0.389527170
0.326007500 0.118654180 0.654866480
0.214698310 0.242900100 0.474231830
0.667211930 0.246029280 0.328939900
0.689936020 0.336694190 0.552590180
0.128132570 0.507496160 0.719786590
0.341475230 0.549921950 0.837601410
0.387921200 0.713184600 0.374296800
0.588302970 0.696423140 0.271215420
0.573840040 0.681053650 0.519608890
0.319125160 0.730574060 0.586080430
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)
0.46976852 0.23200275 0.47938237
0.54119696 0.47772344 0.38266349
0.33210066 0.37674813 0.66042107
0.30916882 0.62789070 0.58926028
0.33149567 0.24099927 0.56791880
0.59599220 0.32944669 0.43355248
0.27423548 0.52210050 0.70911442
0.51947688 0.64267516 0.38952717
0.32600750 0.11865418 0.65486648
0.21469831 0.24290010 0.47423183
0.66721193 0.24602928 0.32893990
0.68993602 0.33669419 0.55259018
0.12813257 0.50749616 0.71978659
0.34147523 0.54992195 0.83760141
0.38792120 0.71318460 0.37429680
0.58830297 0.69642314 0.27121542
0.57384004 0.68105365 0.51960889
0.31912516 0.73057406 0.58608043
position of ions in cartesian coordinates (Angst):
4.69768520 2.32002750 4.79382370
5.41196960 4.77723440 3.82663490
3.32100660 3.76748130 6.60421070
3.09168820 6.27890700 5.89260280
3.31495670 2.40999270 5.67918800
5.95992200 3.29446690 4.33552480
2.74235480 5.22100500 7.09114420
5.19476880 6.42675160 3.89527170
3.26007500 1.18654180 6.54866480
2.14698310 2.42900100 4.74231830
6.67211930 2.46029280 3.28939900
6.89936020 3.36694190 5.52590180
1.28132570 5.07496160 7.19786590
3.41475230 5.49921950 8.37601410
3.87921200 7.13184600 3.74296800
5.88302970 6.96423140 2.71215420
5.73840040 6.81053650 5.19608890
3.19125160 7.30574060 5.86080430
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1351
Maximum index for augmentation-charges 4064 (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) : 0.3648282E+03 (-0.1429854E+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 = 948.71389530
-Hartree energ DENC = -2747.09506584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81059657
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00945495
eigenvalues EBANDS = -269.31659051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.82819856 eV
energy without entropy = 364.83765351 energy(sigma->0) = 364.83135021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3614638E+03 (-0.3488423E+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 = 948.71389530
-Hartree energ DENC = -2747.09506584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81059657
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00225995
eigenvalues EBANDS = -630.79207982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.36442415 eV
energy without entropy = 3.36216419 energy(sigma->0) = 3.36367083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9863967E+02 (-0.9830711E+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 = 948.71389530
-Hartree energ DENC = -2747.09506584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81059657
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01674002
eigenvalues EBANDS = -729.44623394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.27524991 eV
energy without entropy = -95.29198993 energy(sigma->0) = -95.28082992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4292768E+01 (-0.4281432E+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 = 948.71389530
-Hartree energ DENC = -2747.09506584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81059657
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02296425
eigenvalues EBANDS = -733.74522629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.56801803 eV
energy without entropy = -99.59098228 energy(sigma->0) = -99.57567278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8353319E-01 (-0.8348991E-01)
number of electron 50.0000233 magnetization
augmentation part 2.6664737 magnetization
Broyden mixing:
rms(total) = 0.22045E+01 rms(broyden)= 0.22033E+01
rms(prec ) = 0.27176E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 948.71389530
-Hartree energ DENC = -2747.09506584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81059657
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02242206
eigenvalues EBANDS = -733.82821729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.65155122 eV
energy without entropy = -99.67397328 energy(sigma->0) = -99.65902524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8539292E+01 (-0.3050348E+01)
number of electron 50.0000197 magnetization
augmentation part 2.1029083 magnetization
Broyden mixing:
rms(total) = 0.11472E+01 rms(broyden)= 0.11468E+01
rms(prec ) = 0.12842E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1646
1.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 948.71389530
-Hartree energ DENC = -2849.29037944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.45932030
PAW double counting = 3077.76960614 -3016.16672945
entropy T*S EENTRO = 0.02551658
eigenvalues EBANDS = -628.25864015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11225953 eV
energy without entropy = -91.13777611 energy(sigma->0) = -91.12076506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8409414E+00 (-0.1745233E+00)
number of electron 50.0000195 magnetization
augmentation part 2.0197921 magnetization
Broyden mixing:
rms(total) = 0.48243E+00 rms(broyden)= 0.48236E+00
rms(prec ) = 0.59271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2733
1.1319 1.4148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 948.71389530
-Hartree energ DENC = -2874.55425681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.46696682
PAW double counting = 4638.13778952 -4576.64410936
entropy T*S EENTRO = 0.02253757
eigenvalues EBANDS = -604.04929235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27131811 eV
energy without entropy = -90.29385568 energy(sigma->0) = -90.27883063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4055535E+00 (-0.6284057E-01)
number of electron 50.0000196 magnetization
augmentation part 2.0429923 magnetization
Broyden mixing:
rms(total) = 0.16095E+00 rms(broyden)= 0.16094E+00
rms(prec ) = 0.22521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4583
2.1688 1.1031 1.1031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 948.71389530
-Hartree energ DENC = -2889.95686272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.72765353
PAW double counting = 5355.33093991 -5293.84044230
entropy T*S EENTRO = 0.02101712
eigenvalues EBANDS = -589.49711662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.86576459 eV
energy without entropy = -89.88678171 energy(sigma->0) = -89.87277030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8713163E-01 (-0.1337801E-01)
number of electron 50.0000196 magnetization
augmentation part 2.0453870 magnetization
Broyden mixing:
rms(total) = 0.44528E-01 rms(broyden)= 0.44504E-01
rms(prec ) = 0.90601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4857
2.3549 1.1055 1.1055 1.3769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 948.71389530
-Hartree energ DENC = -2905.82401559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.71672473
PAW double counting = 5621.68698536 -5560.25251023
entropy T*S EENTRO = 0.02075865
eigenvalues EBANDS = -574.47562236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77863296 eV
energy without entropy = -89.79939160 energy(sigma->0) = -89.78555251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8404664E-02 (-0.4453633E-02)
number of electron 50.0000195 magnetization
augmentation part 2.0350580 magnetization
Broyden mixing:
rms(total) = 0.32507E-01 rms(broyden)= 0.32494E-01
rms(prec ) = 0.57741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5438
2.2846 2.2846 0.9148 1.1177 1.1177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 948.71389530
-Hartree energ DENC = -2914.50871500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08412880
PAW double counting = 5661.71041690 -5600.29080413
entropy T*S EENTRO = 0.01982158
eigenvalues EBANDS = -566.13412294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77022829 eV
energy without entropy = -89.79004987 energy(sigma->0) = -89.77683549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3739217E-02 (-0.7205274E-03)
number of electron 50.0000196 magnetization
augmentation part 2.0382717 magnetization
Broyden mixing:
rms(total) = 0.12829E-01 rms(broyden)= 0.12827E-01
rms(prec ) = 0.33205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5548
2.6498 2.0583 0.9823 1.2662 1.1861 1.1861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 948.71389530
-Hartree energ DENC = -2916.18548892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04974440
PAW double counting = 5604.87122909 -5543.41742290
entropy T*S EENTRO = 0.01936566
eigenvalues EBANDS = -564.46044132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77396751 eV
energy without entropy = -89.79333317 energy(sigma->0) = -89.78042273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3275511E-02 (-0.5443083E-03)
number of electron 50.0000196 magnetization
augmentation part 2.0407348 magnetization
Broyden mixing:
rms(total) = 0.12429E-01 rms(broyden)= 0.12422E-01
rms(prec ) = 0.23278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5491
2.6783 2.6783 0.9477 1.1661 1.1661 1.1036 1.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 948.71389530
-Hartree energ DENC = -2918.91643907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12807117
PAW double counting = 5604.41436173 -5542.94948127
entropy T*S EENTRO = 0.01916859
eigenvalues EBANDS = -561.82197066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77724302 eV
energy without entropy = -89.79641161 energy(sigma->0) = -89.78363255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.3001828E-02 (-0.1439157E-03)
number of electron 50.0000196 magnetization
augmentation part 2.0397273 magnetization
Broyden mixing:
rms(total) = 0.76913E-02 rms(broyden)= 0.76900E-02
rms(prec ) = 0.15098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6899
3.6065 2.3293 2.3293 0.9359 1.0865 1.0865 1.0725 1.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 948.71389530
-Hartree energ DENC = -2919.85445130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11719975
PAW double counting = 5588.82114120 -5527.35221527
entropy T*S EENTRO = 0.01870108
eigenvalues EBANDS = -560.87966681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78024485 eV
energy without entropy = -89.79894593 energy(sigma->0) = -89.78647854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3359017E-02 (-0.1242172E-03)
number of electron 50.0000196 magnetization
augmentation part 2.0384339 magnetization
Broyden mixing:
rms(total) = 0.53225E-02 rms(broyden)= 0.53202E-02
rms(prec ) = 0.88518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7097
4.3448 2.4352 2.4352 1.1310 1.1310 1.0521 0.8818 0.9883 0.9883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 948.71389530
-Hartree energ DENC = -2921.42148070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15896165
PAW double counting = 5601.92905578 -5540.46072415
entropy T*S EENTRO = 0.01834897
eigenvalues EBANDS = -559.35681190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78360387 eV
energy without entropy = -89.80195283 energy(sigma->0) = -89.78972019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2373591E-02 (-0.3309621E-04)
number of electron 50.0000196 magnetization
augmentation part 2.0381664 magnetization
Broyden mixing:
rms(total) = 0.30270E-02 rms(broyden)= 0.30261E-02
rms(prec ) = 0.51488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8139
5.4487 2.6847 2.2933 1.5582 1.0745 1.0745 1.0859 1.0859 0.9166 0.9166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 948.71389530
-Hartree energ DENC = -2921.74058476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15984315
PAW double counting = 5601.56722791 -5540.09987319
entropy T*S EENTRO = 0.01825046
eigenvalues EBANDS = -559.03988751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78597746 eV
energy without entropy = -89.80422792 energy(sigma->0) = -89.79206094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1387923E-02 (-0.3326075E-04)
number of electron 50.0000196 magnetization
augmentation part 2.0392700 magnetization
Broyden mixing:
rms(total) = 0.27159E-02 rms(broyden)= 0.27136E-02
rms(prec ) = 0.39479E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9292
6.1163 3.0998 2.5920 1.9345 1.0674 1.0674 1.1379 1.1379 1.2016 0.9330
0.9330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 948.71389530
-Hartree energ DENC = -2921.72551663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14901881
PAW double counting = 5598.18278212 -5536.71298223
entropy T*S EENTRO = 0.01820629
eigenvalues EBANDS = -559.04792023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78736538 eV
energy without entropy = -89.80557167 energy(sigma->0) = -89.79343415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.9383712E-03 (-0.1751658E-04)
number of electron 50.0000196 magnetization
augmentation part 2.0390782 magnetization
Broyden mixing:
rms(total) = 0.10949E-02 rms(broyden)= 0.10937E-02
rms(prec ) = 0.15363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9600
6.7994 3.4700 2.5553 2.1449 1.5054 1.0635 1.0635 1.1150 1.1150 0.9289
0.8797 0.8797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 948.71389530
-Hartree energ DENC = -2921.80945173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14942083
PAW double counting = 5600.58438290 -5539.11552820
entropy T*S EENTRO = 0.01809939
eigenvalues EBANDS = -558.96427343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78830375 eV
energy without entropy = -89.80640314 energy(sigma->0) = -89.79433688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2157773E-03 (-0.3645143E-05)
number of electron 50.0000196 magnetization
augmentation part 2.0390500 magnetization
Broyden mixing:
rms(total) = 0.79131E-03 rms(broyden)= 0.79096E-03
rms(prec ) = 0.10703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0094
7.2480 3.9148 2.6221 2.2305 1.8107 1.0470 1.0470 1.1452 1.1452 1.0349
1.0349 0.9209 0.9209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 948.71389530
-Hartree energ DENC = -2921.75895725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14691988
PAW double counting = 5600.51242704 -5539.04332200
entropy T*S EENTRO = 0.01808120
eigenvalues EBANDS = -559.01271489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78851953 eV
energy without entropy = -89.80660073 energy(sigma->0) = -89.79454660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1342014E-03 (-0.1636623E-05)
number of electron 50.0000196 magnetization
augmentation part 2.0389526 magnetization
Broyden mixing:
rms(total) = 0.33726E-03 rms(broyden)= 0.33713E-03
rms(prec ) = 0.47441E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9948
7.5206 4.1340 2.6031 2.3348 1.4961 1.4961 1.0690 1.0690 1.1767 1.1767
1.0206 1.0206 0.9048 0.9048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 948.71389530
-Hartree energ DENC = -2921.75180168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14715677
PAW double counting = 5601.08467385 -5539.61566016
entropy T*S EENTRO = 0.01807349
eigenvalues EBANDS = -559.02014250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78865373 eV
energy without entropy = -89.80672722 energy(sigma->0) = -89.79467823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4354056E-04 (-0.7489708E-06)
number of electron 50.0000196 magnetization
augmentation part 2.0389897 magnetization
Broyden mixing:
rms(total) = 0.22078E-03 rms(broyden)= 0.22058E-03
rms(prec ) = 0.30982E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0401
7.6844 4.4661 2.4790 2.4790 2.1592 1.9097 1.0685 1.0685 1.1893 1.1893
1.0876 1.0876 0.9312 0.9312 0.8708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 948.71389530
-Hartree energ DENC = -2921.73795118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14644840
PAW double counting = 5600.72264905 -5539.25352657
entropy T*S EENTRO = 0.01807355
eigenvalues EBANDS = -559.03343701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78869727 eV
energy without entropy = -89.80677082 energy(sigma->0) = -89.79472179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.3009433E-04 (-0.4092470E-06)
number of electron 50.0000196 magnetization
augmentation part 2.0389906 magnetization
Broyden mixing:
rms(total) = 0.16525E-03 rms(broyden)= 0.16521E-03
rms(prec ) = 0.21920E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0339
7.8674 4.8176 2.9993 2.5242 2.0717 1.5469 1.2986 1.2986 1.0775 1.0775
1.1281 1.1281 0.9359 0.9359 0.9174 0.9174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 948.71389530
-Hartree energ DENC = -2921.73842758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14657963
PAW double counting = 5600.58674908 -5539.11767411
entropy T*S EENTRO = 0.01806852
eigenvalues EBANDS = -559.03306940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78872737 eV
energy without entropy = -89.80679589 energy(sigma->0) = -89.79475021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4062849E-05 (-0.1017854E-06)
number of electron 50.0000196 magnetization
augmentation part 2.0389906 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 948.71389530
-Hartree energ DENC = -2921.73941796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14665945
PAW double counting = 5600.64006772 -5539.17100818
entropy T*S EENTRO = 0.01806280
eigenvalues EBANDS = -559.03214175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78873143 eV
energy without entropy = -89.80679423 energy(sigma->0) = -89.79475236
--------------------------------------------------------------------------------------------------------
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 -79.5200 2 -79.6254 3 -79.6378 4 -79.8050 5 -93.0995
6 -93.1782 7 -93.0273 8 -92.6521 9 -39.6299 10 -39.5473
11 -39.4875 12 -39.4207 13 -39.5849 14 -39.7230 15 -39.5449
16 -39.4160 17 -39.6956 18 -43.6479
E-fermi : -5.6194 XC(G=0): -2.6395 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1415 2.00000
2 -23.8219 2.00000
3 -23.5188 2.00000
4 -23.1980 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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-16.724 20.519 0.063 0.027 -0.011 -0.079 -0.034 0.014
-0.049 0.063 -10.223 0.013 -0.036 12.624 -0.017 0.049
-0.021 0.027 0.013 -10.221 0.061 -0.017 12.621 -0.081
0.009 -0.011 -0.036 0.061 -10.305 0.049 -0.081 12.733
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0.027 -0.034 -0.017 12.621 -0.081 0.023 -15.503 0.109
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total augmentation occupancy for first ion, spin component: 1
2.993 0.563 0.167 0.073 -0.030 0.068 0.030 -0.012
0.563 0.139 0.161 0.068 -0.028 0.032 0.014 -0.005
0.167 0.161 2.264 -0.021 0.066 0.285 -0.017 0.050
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-0.012 -0.005 0.050 -0.084 0.400 0.014 -0.023 0.074
------------------------ 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 -86.44489 1180.60586 -145.44921 -90.91595 -61.18742 -638.05001
Hartree 705.57532 1545.47881 670.68887 -61.55700 -36.88164 -458.43869
E(xc) -204.07835 -202.81932 -204.10778 -0.01670 -0.06792 -0.42629
Local -1212.73821 -3263.25606 -1120.60191 152.50985 96.45559 1083.55018
n-local 15.67252 16.35680 16.43760 -1.64240 -0.73835 0.63323
augment 8.19367 5.61311 8.21889 0.16994 0.15230 0.45104
Kinetic 763.86648 701.20903 765.39880 3.63399 3.09050 10.97055
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4204084 -9.2787030 -1.8816733 2.1817332 0.8230586 -1.3100063
in kB -3.8779235 -14.8661277 -3.0147743 3.4955235 1.3186858 -2.0988623
external PRESSURE = -7.2529418 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
-----------------------------------------------------------------------------------------------
-.396E+02 0.190E+03 0.628E+02 0.432E+02 -.210E+03 -.715E+02 -.358E+01 0.203E+02 0.864E+01 0.231E-03 -.810E-03 -.140E-04
-.621E+02 -.383E+02 0.136E+03 0.570E+02 0.353E+02 -.147E+03 0.497E+01 0.236E+01 0.111E+02 0.140E-03 0.356E-03 0.679E-04
0.312E+02 0.591E+02 -.142E+03 -.196E+02 -.612E+02 0.151E+03 -.114E+02 0.179E+01 -.893E+01 -.274E-04 0.292E-03 0.508E-03
0.701E+02 -.141E+03 0.233E+02 -.670E+02 0.126E+03 -.478E+02 -.277E+01 0.179E+02 0.242E+02 -.204E-03 0.265E-03 0.184E-03
0.116E+03 0.137E+03 -.127E+02 -.118E+03 -.139E+03 0.118E+02 0.233E+01 0.204E+01 0.865E+00 0.230E-04 0.764E-04 0.249E-03
-.164E+03 0.544E+02 0.353E+02 0.168E+03 -.576E+02 -.337E+02 -.368E+01 0.298E+01 -.142E+01 0.174E-03 -.454E-03 0.184E-03
0.934E+02 -.513E+02 -.155E+03 -.958E+02 0.517E+02 0.158E+03 0.236E+01 -.703E+00 -.299E+01 -.338E-04 0.825E-04 0.717E-04
-.268E+02 -.135E+03 0.541E+02 0.294E+02 0.142E+03 -.542E+02 -.238E+01 -.645E+01 -.196E+00 -.588E-04 0.706E-03 -.501E-05
0.110E+02 0.412E+02 -.274E+02 -.111E+02 -.435E+02 0.291E+02 0.108E+00 0.251E+01 -.177E+01 -.306E-04 -.112E-03 0.389E-04
0.447E+02 0.150E+02 0.271E+02 -.471E+02 -.150E+02 -.290E+02 0.241E+01 -.336E-01 0.196E+01 -.758E-04 -.139E-04 0.493E-05
-.326E+02 0.262E+02 0.330E+02 0.338E+02 -.274E+02 -.351E+02 -.143E+01 0.175E+01 0.202E+01 0.594E-04 -.900E-04 -.328E-04
-.433E+02 0.498E+01 -.289E+02 0.448E+02 -.457E+01 0.310E+02 -.185E+01 -.496E-01 -.234E+01 0.964E-04 -.293E-05 0.784E-04
0.506E+02 -.213E+01 -.176E+02 -.542E+02 0.187E+01 0.180E+02 0.322E+01 0.352E+00 -.191E+00 -.560E-04 0.297E-04 0.477E-04
-.980E+01 -.138E+02 -.486E+02 0.113E+02 0.146E+02 0.516E+02 -.150E+01 -.544E+00 -.282E+01 -.344E-06 0.558E-04 0.691E-04
0.239E+02 -.308E+02 0.243E+02 -.266E+02 0.317E+02 -.247E+02 0.260E+01 -.150E+01 0.345E+00 -.140E-04 0.101E-03 0.257E-05
-.212E+02 -.253E+02 0.353E+02 0.231E+02 0.266E+02 -.381E+02 -.142E+01 -.118E+01 0.261E+01 0.179E-04 0.111E-03 -.693E-04
-.297E+02 -.283E+02 -.258E+02 0.313E+02 0.295E+02 0.291E+02 -.119E+01 -.784E+00 -.293E+01 -.976E-05 0.113E-03 0.647E-04
0.237E+01 -.963E+02 -.176E+01 -.204E+01 0.100E+03 0.174E+01 -.687E+00 -.661E+01 0.456E+00 -.502E-05 -.243E-04 0.454E-04
-----------------------------------------------------------------------------------------------
0.139E+02 -.341E+02 -.286E+02 -.258E-13 0.711E-13 -.311E-14 -.139E+02 0.341E+02 0.286E+02 0.226E-03 0.681E-03 0.150E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69769 2.32003 4.79382 0.016673 0.285104 -0.030662
5.41197 4.77723 3.82663 -0.122997 -0.588782 0.031467
3.32101 3.76748 6.60421 0.101383 -0.297267 -0.082972
3.09169 6.27891 5.89260 0.352806 2.629204 -0.381588
3.31496 2.40999 5.67919 -0.066234 -0.037858 -0.084171
5.95992 3.29447 4.33552 -0.010640 -0.215870 0.188523
2.74235 5.22101 7.09114 -0.041410 -0.346856 0.003232
5.19477 6.42675 3.89527 0.124061 -0.202855 -0.273605
3.26008 1.18654 6.54866 0.030157 0.232955 -0.048184
2.14698 2.42900 4.74232 0.070919 0.027932 0.092702
6.67212 2.46029 3.28940 -0.291113 0.609465 0.009577
6.89936 3.36694 5.52590 -0.298367 0.358616 -0.317538
1.28133 5.07496 7.19787 -0.328542 0.098538 0.180554
3.41475 5.49922 8.37601 0.033474 0.239558 0.175037
3.87921 7.13185 3.74297 -0.131540 -0.570933 -0.052771
5.88303 6.96423 2.71215 0.554931 0.105644 -0.188511
5.73840 6.81054 5.19609 0.362164 0.403095 0.342523
3.19125 7.30574 5.86080 -0.355725 -2.729691 0.436387
-----------------------------------------------------------------------------------
total drift: -0.017012 0.017679 -0.006656
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.7887314280 eV
energy without entropy= -89.8067942296 energy(sigma->0) = -89.79475236
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.962 0.005 4.206
2 1.229 2.964 0.004 4.196
3 1.233 2.982 0.004 4.219
4 1.238 2.938 0.007 4.184
5 0.669 0.950 0.304 1.923
6 0.663 0.923 0.287 1.874
7 0.674 0.970 0.313 1.957
8 0.685 0.973 0.204 1.863
9 0.151 0.001 0.000 0.151
10 0.151 0.001 0.000 0.152
11 0.148 0.001 0.000 0.149
12 0.149 0.001 0.000 0.149
13 0.155 0.001 0.000 0.155
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.151
16 0.154 0.001 0.000 0.155
17 0.155 0.001 0.000 0.155
18 0.134 0.004 0.000 0.138
--------------------------------------------------
tot 9.13 15.67 1.13 25.93
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.573
User time (sec): 158.777
System time (sec): 0.796
Elapsed time (sec): 159.682
Maximum memory used (kb): 892876.
Average memory used (kb): N/A
Minor page faults: 175933
Major page faults: 0
Voluntary context switches: 2731