./iterations/neb0_image06_iter162_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:02:45
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 0.472 0.229 0.485- 5 1.63 6 1.66
2 0.568 0.473 0.444- 8 1.61 6 1.62
3 0.305 0.354 0.662- 5 1.64 7 1.64
4 0.332 0.574 0.509- 7 1.67 8 1.71
5 0.332 0.223 0.568- 10 1.48 9 1.49 1 1.63 3 1.64
6 0.609 0.316 0.452- 11 1.50 12 1.50 2 1.62 1 1.66
7 0.284 0.517 0.658- 14 1.49 13 1.50 3 1.64 4 1.67
8 0.486 0.612 0.445- 16 1.49 17 1.50 2 1.61 4 1.71
9 0.337 0.106 0.660- 5 1.49
10 0.225 0.209 0.466- 5 1.48
11 0.663 0.281 0.316- 6 1.50
12 0.708 0.298 0.564- 6 1.50
13 0.141 0.540 0.699- 7 1.50
14 0.374 0.585 0.756- 7 1.49
15 0.394 0.818 0.512- 18 0.77
16 0.471 0.657 0.304- 8 1.49
17 0.579 0.702 0.521- 8 1.50
18 0.329 0.778 0.511- 15 0.77
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)
0.472226280 0.229483730 0.485150320
0.568262690 0.472517010 0.443616100
0.305126570 0.354497990 0.661523780
0.332121730 0.573815400 0.508902740
0.331561690 0.222753710 0.568140240
0.609251210 0.316175550 0.451792170
0.283559550 0.517441660 0.657954620
0.486386390 0.611672290 0.445107310
0.336959570 0.106180540 0.660343440
0.225232550 0.208527650 0.465631530
0.663134710 0.280864160 0.316446130
0.707898460 0.297892690 0.563652860
0.141400430 0.540280310 0.698660580
0.373518590 0.584590260 0.755991210
0.394142210 0.818285240 0.512417470
0.471104000 0.657493120 0.304423590
0.579290880 0.701803690 0.520669180
0.328908440 0.778242830 0.510634760
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)
0.47222628 0.22948373 0.48515032
0.56826269 0.47251701 0.44361610
0.30512657 0.35449799 0.66152378
0.33212173 0.57381540 0.50890274
0.33156169 0.22275371 0.56814024
0.60925121 0.31617555 0.45179217
0.28355955 0.51744166 0.65795462
0.48638639 0.61167229 0.44510731
0.33695957 0.10618054 0.66034344
0.22523255 0.20852765 0.46563153
0.66313471 0.28086416 0.31644613
0.70789846 0.29789269 0.56365286
0.14140043 0.54028031 0.69866058
0.37351859 0.58459026 0.75599121
0.39414221 0.81828524 0.51241747
0.47110400 0.65749312 0.30442359
0.57929088 0.70180369 0.52066918
0.32890844 0.77824283 0.51063476
position of ions in cartesian coordinates (Angst):
4.72226280 2.29483730 4.85150320
5.68262690 4.72517010 4.43616100
3.05126570 3.54497990 6.61523780
3.32121730 5.73815400 5.08902740
3.31561690 2.22753710 5.68140240
6.09251210 3.16175550 4.51792170
2.83559550 5.17441660 6.57954620
4.86386390 6.11672290 4.45107310
3.36959570 1.06180540 6.60343440
2.25232550 2.08527650 4.65631530
6.63134710 2.80864160 3.16446130
7.07898460 2.97892690 5.63652860
1.41400430 5.40280310 6.98660580
3.73518590 5.84590260 7.55991210
3.94142210 8.18285240 5.12417470
4.71104000 6.57493120 3.04423590
5.79290880 7.01803690 5.20669180
3.28908440 7.78242830 5.10634760
--------------------------------------------------------------------------------------------------------
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 1344
Maximum index for augmentation-charges 4059 (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 : 640
total energy-change (2. order) : 0.3711793E+03 (-0.1434396E+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 = 1143.88051445
-Hartree energ DENC = -2935.02119689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42307253
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02043125
eigenvalues EBANDS = -270.80748428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.17929255 eV
energy without entropy = 371.19972380 energy(sigma->0) = 371.18610296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3676506E+03 (-0.3559366E+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 = 1143.88051445
-Hartree energ DENC = -2935.02119689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42307253
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00479011
eigenvalues EBANDS = -638.48334994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.52864824 eV
energy without entropy = 3.52385814 energy(sigma->0) = 3.52705154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.9959397E+02 (-0.9926600E+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 = 1143.88051445
-Hartree energ DENC = -2935.02119689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42307253
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01628762
eigenvalues EBANDS = -738.08882218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.06532647 eV
energy without entropy = -96.08161410 energy(sigma->0) = -96.07075568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4453381E+01 (-0.4441274E+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 = 1143.88051445
-Hartree energ DENC = -2935.02119689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42307253
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02295253
eigenvalues EBANDS = -742.54886766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.51870705 eV
energy without entropy = -100.54165958 energy(sigma->0) = -100.52635789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8714398E-01 (-0.8709729E-01)
number of electron 49.9999951 magnetization
augmentation part 2.6996831 magnetization
Broyden mixing:
rms(total) = 0.22624E+01 rms(broyden)= 0.22615E+01
rms(prec ) = 0.27642E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.88051445
-Hartree energ DENC = -2935.02119689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42307253
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02262823
eigenvalues EBANDS = -742.63568734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.60585103 eV
energy without entropy = -100.62847926 energy(sigma->0) = -100.61339378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8599787E+01 (-0.3083905E+01)
number of electron 49.9999960 magnetization
augmentation part 2.1344294 magnetization
Broyden mixing:
rms(total) = 0.11857E+01 rms(broyden)= 0.11854E+01
rms(prec ) = 0.13161E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
1.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.88051445
-Hartree energ DENC = -3037.16124413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.15083799
PAW double counting = 3145.06609456 -3083.44710103
entropy T*S EENTRO = 0.02201668
eigenvalues EBANDS = -637.15233351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.00606381 eV
energy without entropy = -92.02808048 energy(sigma->0) = -92.01340270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8229101E+00 (-0.1730479E+00)
number of electron 49.9999961 magnetization
augmentation part 2.0435775 magnetization
Broyden mixing:
rms(total) = 0.48071E+00 rms(broyden)= 0.48064E+00
rms(prec ) = 0.58585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
1.1204 1.4059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.88051445
-Hartree energ DENC = -3064.08965530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.27144222
PAW double counting = 4850.02583881 -4788.53392649
entropy T*S EENTRO = 0.01878264
eigenvalues EBANDS = -611.39130120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18315368 eV
energy without entropy = -91.20193631 energy(sigma->0) = -91.18941456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3755813E+00 (-0.5278223E-01)
number of electron 49.9999960 magnetization
augmentation part 2.0642389 magnetization
Broyden mixing:
rms(total) = 0.17081E+00 rms(broyden)= 0.17080E+00
rms(prec ) = 0.23229E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.1896 1.1093 1.1093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.88051445
-Hartree energ DENC = -3079.56461817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49998910
PAW double counting = 5575.92993721 -5514.44034793
entropy T*S EENTRO = 0.01620019
eigenvalues EBANDS = -596.76439839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80757234 eV
energy without entropy = -90.82377253 energy(sigma->0) = -90.81297240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9254751E-01 (-0.1346698E-01)
number of electron 49.9999960 magnetization
augmentation part 2.0657981 magnetization
Broyden mixing:
rms(total) = 0.42527E-01 rms(broyden)= 0.42504E-01
rms(prec ) = 0.87428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5150
2.3676 1.0893 1.0893 1.5138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.88051445
-Hartree energ DENC = -3096.14609070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52569942
PAW double counting = 5882.04571623 -5820.61095458
entropy T*S EENTRO = 0.01537954
eigenvalues EBANDS = -581.06044038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71502483 eV
energy without entropy = -90.73040436 energy(sigma->0) = -90.72015134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1016370E-01 (-0.3348789E-02)
number of electron 49.9999960 magnetization
augmentation part 2.0578031 magnetization
Broyden mixing:
rms(total) = 0.27724E-01 rms(broyden)= 0.27715E-01
rms(prec ) = 0.54581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6540
2.5112 2.5112 0.9502 1.1485 1.1485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.88051445
-Hartree energ DENC = -3104.87563007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86396600
PAW double counting = 5892.90107221 -5831.47686848
entropy T*S EENTRO = 0.01563009
eigenvalues EBANDS = -572.64869653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70486113 eV
energy without entropy = -90.72049122 energy(sigma->0) = -90.71007116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.3768834E-02 (-0.9009163E-03)
number of electron 49.9999960 magnetization
augmentation part 2.0626185 magnetization
Broyden mixing:
rms(total) = 0.14296E-01 rms(broyden)= 0.14289E-01
rms(prec ) = 0.30358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5811
2.6438 2.1415 1.3757 0.9837 1.1711 1.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.88051445
-Hartree energ DENC = -3108.07039695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85328513
PAW double counting = 5815.94400603 -5754.47968396
entropy T*S EENTRO = 0.01573750
eigenvalues EBANDS = -569.48724336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70862996 eV
energy without entropy = -90.72436746 energy(sigma->0) = -90.71387580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2691732E-02 (-0.1955738E-03)
number of electron 49.9999960 magnetization
augmentation part 2.0608165 magnetization
Broyden mixing:
rms(total) = 0.81725E-02 rms(broyden)= 0.81711E-02
rms(prec ) = 0.19753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7518
3.5114 2.4521 2.0926 1.1291 1.1291 0.9740 0.9740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.88051445
-Hartree energ DENC = -3110.50302245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93886232
PAW double counting = 5835.50279453 -5774.03976126
entropy T*S EENTRO = 0.01549276
eigenvalues EBANDS = -567.14135323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71132169 eV
energy without entropy = -90.72681445 energy(sigma->0) = -90.71648595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4194947E-02 (-0.2095115E-03)
number of electron 49.9999960 magnetization
augmentation part 2.0618800 magnetization
Broyden mixing:
rms(total) = 0.72807E-02 rms(broyden)= 0.72783E-02
rms(prec ) = 0.12045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6925
3.5478 2.4902 2.1009 0.9247 1.1046 1.1046 1.1336 1.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.88051445
-Hartree energ DENC = -3112.32228219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94276674
PAW double counting = 5825.14593394 -5763.67167057
entropy T*S EENTRO = 0.01536358
eigenvalues EBANDS = -565.34129377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71551664 eV
energy without entropy = -90.73088022 energy(sigma->0) = -90.72063783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.3277557E-02 (-0.1546902E-03)
number of electron 49.9999960 magnetization
augmentation part 2.0608263 magnetization
Broyden mixing:
rms(total) = 0.52488E-02 rms(broyden)= 0.52449E-02
rms(prec ) = 0.83755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8267
5.0714 2.6563 2.1863 1.2658 1.1364 1.1364 0.9252 1.0311 1.0311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.88051445
-Hartree energ DENC = -3112.92683224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95027387
PAW double counting = 5829.71402673 -5768.24401504
entropy T*S EENTRO = 0.01568694
eigenvalues EBANDS = -564.74360010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71879420 eV
energy without entropy = -90.73448114 energy(sigma->0) = -90.72402318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.1727146E-02 (-0.4336659E-04)
number of electron 49.9999960 magnetization
augmentation part 2.0603579 magnetization
Broyden mixing:
rms(total) = 0.48003E-02 rms(broyden)= 0.47996E-02
rms(prec ) = 0.67112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8716
5.7423 2.7423 2.3916 1.7344 1.1079 1.1079 0.9775 0.9775 0.9672 0.9672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.88051445
-Hartree energ DENC = -3113.28048682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95471309
PAW double counting = 5833.32239254 -5771.85337074
entropy T*S EENTRO = 0.01562224
eigenvalues EBANDS = -564.39505729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72052134 eV
energy without entropy = -90.73614359 energy(sigma->0) = -90.72572876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 735
total energy-change (2. order) :-0.1415478E-02 (-0.4277649E-04)
number of electron 49.9999960 magnetization
augmentation part 2.0603005 magnetization
Broyden mixing:
rms(total) = 0.21425E-02 rms(broyden)= 0.21402E-02
rms(prec ) = 0.31843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9670
6.7423 3.0568 2.5237 2.0270 1.1557 1.1557 1.0355 1.0355 0.9102 0.9972
0.9972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.88051445
-Hartree energ DENC = -3113.38459919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95409979
PAW double counting = 5834.09026407 -5772.62159158
entropy T*S EENTRO = 0.01550159
eigenvalues EBANDS = -564.29127715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72193682 eV
energy without entropy = -90.73743841 energy(sigma->0) = -90.72710402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8079935E-03 (-0.1913642E-04)
number of electron 49.9999960 magnetization
augmentation part 2.0610879 magnetization
Broyden mixing:
rms(total) = 0.18636E-02 rms(broyden)= 0.18622E-02
rms(prec ) = 0.24382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9845
7.0786 3.4812 2.5700 2.1152 1.4687 1.1471 1.1471 0.9114 1.0047 1.0047
0.9424 0.9424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.88051445
-Hartree energ DENC = -3113.21804635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94375261
PAW double counting = 5831.31220059 -5769.84170572
entropy T*S EENTRO = 0.01548459
eigenvalues EBANDS = -564.45009618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72274481 eV
energy without entropy = -90.73822940 energy(sigma->0) = -90.72790634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 543
total energy-change (2. order) :-0.2935382E-03 (-0.2332589E-05)
number of electron 49.9999960 magnetization
augmentation part 2.0610684 magnetization
Broyden mixing:
rms(total) = 0.13315E-02 rms(broyden)= 0.13314E-02
rms(prec ) = 0.16922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0443
7.4447 4.0863 2.6708 2.3669 1.8330 1.0127 1.0127 1.1321 1.1321 1.0225
1.0225 0.9198 0.9198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.88051445
-Hartree energ DENC = -3113.22080493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94372784
PAW double counting = 5831.10105067 -5769.63051111
entropy T*S EENTRO = 0.01550458
eigenvalues EBANDS = -564.44767105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72303835 eV
energy without entropy = -90.73854294 energy(sigma->0) = -90.72820655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1392773E-03 (-0.4800435E-05)
number of electron 49.9999960 magnetization
augmentation part 2.0608456 magnetization
Broyden mixing:
rms(total) = 0.50055E-03 rms(broyden)= 0.49921E-03
rms(prec ) = 0.66243E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9108
7.4411 4.0906 2.6397 2.3816 1.8259 1.0114 1.0114 1.1267 1.1267 1.0155
1.0155 0.9208 0.9208 0.2236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.88051445
-Hartree energ DENC = -3113.21121404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94373246
PAW double counting = 5831.70761888 -5770.23724295
entropy T*S EENTRO = 0.01554258
eigenvalues EBANDS = -564.45728021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72317763 eV
energy without entropy = -90.73872021 energy(sigma->0) = -90.72835849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1817564E-04 (-0.5511546E-06)
number of electron 49.9999960 magnetization
augmentation part 2.0609044 magnetization
Broyden mixing:
rms(total) = 0.42830E-03 rms(broyden)= 0.42820E-03
rms(prec ) = 0.56455E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0058
7.7474 4.5322 2.6652 2.6652 1.9189 1.0447 1.0447 1.4272 1.0877 1.0877
1.1014 1.1014 0.9370 0.8631 0.8631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.88051445
-Hartree energ DENC = -3113.19830786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94303031
PAW double counting = 5831.58863512 -5770.11813884
entropy T*S EENTRO = 0.01552812
eigenvalues EBANDS = -564.46960830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72319581 eV
energy without entropy = -90.73872392 energy(sigma->0) = -90.72837184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.3787175E-04 (-0.7241495E-06)
number of electron 49.9999960 magnetization
augmentation part 2.0609022 magnetization
Broyden mixing:
rms(total) = 0.26897E-03 rms(broyden)= 0.26873E-03
rms(prec ) = 0.34829E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9643
7.8285 4.6573 2.7446 2.7446 1.9491 1.7137 1.0070 1.0070 1.1305 1.1305
0.9429 0.9429 0.9177 0.8872 0.9131 0.9131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.88051445
-Hartree energ DENC = -3113.20298546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94344371
PAW double counting = 5831.80162094 -5770.33124023
entropy T*S EENTRO = 0.01551318
eigenvalues EBANDS = -564.46525146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72323368 eV
energy without entropy = -90.73874686 energy(sigma->0) = -90.72840474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4600783E-05 (-0.1252841E-06)
number of electron 49.9999960 magnetization
augmentation part 2.0609022 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.88051445
-Hartree energ DENC = -3113.21167465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94388944
PAW double counting = 5832.00409771 -5770.53380434
entropy T*S EENTRO = 0.01551930
eigenvalues EBANDS = -564.45693139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72323828 eV
energy without entropy = -90.73875758 energy(sigma->0) = -90.72841138
--------------------------------------------------------------------------------------------------------
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 -79.5857 2 -79.6579 3 -79.6885 4 -79.5624 5 -93.0065
6 -93.1406 7 -93.2015 8 -93.2636 9 -39.5301 10 -39.5469
11 -39.6551 12 -39.6419 13 -39.8563 14 -39.6094 15 -40.6146
16 -39.7598 17 -39.7117 18 -40.7787
E-fermi : -5.6650 XC(G=0): -2.5672 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2822 2.00000
2 -23.8142 2.00000
3 -23.6069 2.00000
4 -23.1189 2.00000
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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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-16.742 20.541 0.046 0.032 -0.004 -0.058 -0.040 0.005
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-0.025 0.032 0.009 -10.226 0.057 -0.012 12.628 -0.077
0.003 -0.004 -0.041 0.057 -10.330 0.055 -0.077 12.768
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total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.127 0.087 -0.020 0.052 0.035 -0.007
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0.127 0.117 2.269 -0.028 0.085 0.278 -0.014 0.057
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-0.007 -0.003 0.057 -0.077 0.421 0.016 -0.022 0.080
------------------------ 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 317.50298 1273.82506 -447.44967 -90.00278 -82.09878 -657.61021
Hartree 976.00974 1711.48543 425.72108 -61.02182 -61.90200 -434.06008
E(xc) -204.35927 -203.88707 -205.03059 -0.04252 -0.01160 -0.52822
Local -1866.25678 -3543.71298 -572.71186 150.01093 143.37479 1073.22686
n-local 14.41126 13.80502 15.41673 0.23758 -0.17012 -0.17763
augment 7.37959 7.10642 8.05159 0.00651 0.04160 0.68225
Kinetic 742.29578 735.67218 763.91410 -1.72691 1.38507 19.86851
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.4836411 1.8271202 -4.5555640 -2.5390131 0.6189564 1.4014763
in kB -8.7857655 2.9273705 -7.2988214 -4.0679493 0.9916779 2.2454136
external PRESSURE = -4.3857388 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
-----------------------------------------------------------------------------------------------
-.441E+02 0.191E+03 0.745E+02 0.455E+02 -.205E+03 -.848E+02 -.685E+00 0.147E+02 0.101E+02 0.359E-04 -.888E-03 -.320E-03
-.169E+03 -.593E+02 0.802E+02 0.178E+03 0.627E+02 -.823E+02 -.810E+01 -.361E+01 0.203E+01 -.200E-03 0.311E-03 -.632E-04
0.982E+02 0.678E+02 -.189E+03 -.994E+02 -.737E+02 0.208E+03 0.120E+01 0.605E+01 -.189E+02 -.123E-03 0.307E-03 0.185E-03
0.146E+03 -.119E+03 0.801E+02 -.162E+03 0.122E+03 -.973E+02 0.166E+02 -.304E+01 0.172E+02 0.501E-03 0.341E-03 0.469E-03
0.106E+03 0.151E+03 -.121E+02 -.108E+03 -.154E+03 0.116E+02 0.207E+01 0.241E+01 0.474E+00 0.665E-03 -.240E-03 -.369E-03
-.177E+03 0.866E+02 0.445E+02 0.179E+03 -.861E+02 -.450E+02 -.255E+01 -.817E+00 0.493E+00 -.624E-03 -.551E-03 0.986E-04
0.102E+03 -.947E+02 -.138E+03 -.101E+03 0.962E+02 0.142E+03 -.233E+00 -.149E+01 -.336E+01 -.119E-03 0.599E-04 0.744E-03
-.526E+02 -.163E+03 0.712E+02 0.573E+02 0.164E+03 -.738E+02 -.546E+01 -.990E+00 0.279E+01 0.406E-03 0.383E-03 -.140E-03
0.757E+01 0.417E+02 -.306E+02 -.747E+01 -.441E+02 0.326E+02 -.123E+00 0.249E+01 -.198E+01 0.166E-04 -.107E-03 0.164E-04
0.426E+02 0.203E+02 0.304E+02 -.450E+02 -.206E+02 -.326E+02 0.225E+01 0.319E+00 0.223E+01 0.115E-04 -.488E-04 -.306E-04
-.295E+02 0.179E+02 0.437E+02 0.305E+02 -.188E+02 -.463E+02 -.111E+01 0.672E+00 0.285E+01 0.160E-04 -.669E-04 -.757E-04
-.437E+02 0.132E+02 -.282E+02 0.456E+02 -.136E+02 0.303E+02 -.202E+01 0.357E+00 -.232E+01 0.120E-04 -.277E-04 0.585E-04
0.468E+02 -.150E+02 -.230E+02 -.497E+02 0.156E+02 0.235E+02 0.297E+01 -.423E+00 -.956E+00 -.453E-05 0.246E-04 0.111E-03
-.146E+02 -.267E+02 -.474E+02 0.165E+02 0.280E+02 0.496E+02 -.189E+01 -.144E+01 -.206E+01 -.154E-04 0.584E-04 0.580E-04
-.128E+02 -.356E+02 -.135E+01 0.164E+02 0.386E+02 0.156E+01 -.408E+01 -.266E+01 -.198E+00 0.298E-04 0.673E-04 0.214E-04
-.127E+01 -.255E+02 0.498E+02 0.752E+00 0.266E+02 -.527E+02 0.270E+00 -.953E+00 0.305E+01 0.422E-04 0.890E-04 -.488E-04
-.356E+02 -.373E+02 -.156E+02 0.372E+02 0.391E+02 0.173E+02 -.203E+01 -.181E+01 -.151E+01 -.640E-04 0.645E-04 -.941E-05
0.298E+02 -.252E+02 0.144E+01 -.338E+02 0.233E+02 -.154E+01 0.428E+01 0.253E+01 0.559E-01 0.512E-04 0.122E-03 0.401E-04
-----------------------------------------------------------------------------------------------
-.141E+01 -.123E+02 -.995E+01 -.128E-12 0.355E-13 0.275E-13 0.141E+01 0.123E+02 0.995E+01 0.637E-03 -.102E-03 0.745E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72226 2.29484 4.85150 0.674618 0.052858 -0.179053
5.68263 4.72517 4.43616 0.462537 -0.188648 -0.071357
3.05127 3.54498 6.61524 0.002797 0.147010 0.148185
3.32122 5.73815 5.08903 0.544108 -0.035071 -0.020590
3.31562 2.22754 5.68140 -0.053910 -0.388104 -0.026707
6.09251 3.16176 4.51792 -0.266551 -0.362365 0.054427
2.83560 5.17442 6.57955 0.458159 -0.017000 -0.078767
4.86386 6.11672 4.45107 -0.746272 -0.162015 0.220799
3.36960 1.06181 6.60343 -0.026129 -0.002223 -0.009697
2.25233 2.08528 4.65632 -0.159175 0.015350 0.014327
6.63135 2.80864 3.16446 -0.060519 -0.208474 0.279627
7.07898 2.97893 5.63653 -0.101567 -0.049222 -0.238563
1.41400 5.40280 6.98661 0.089359 0.180987 -0.456140
3.73519 5.84590 7.55991 -0.000723 -0.115285 0.139211
3.94142 8.18285 5.12417 -0.432926 0.345915 0.013244
4.71104 6.57493 3.04424 -0.249418 0.102460 0.132285
5.79291 7.01804 5.20669 -0.456740 0.034953 0.129793
3.28908 7.78243 5.10635 0.322353 0.648875 -0.051024
-----------------------------------------------------------------------------------
total drift: -0.001593 -0.023299 -0.006926
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7232382782 eV
energy without entropy= -90.7387575777 energy(sigma->0) = -90.72841138
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.975 0.005 4.215
2 1.232 3.008 0.004 4.244
3 1.237 2.976 0.005 4.218
4 1.241 2.937 0.005 4.183
5 0.673 0.964 0.315 1.951
6 0.670 0.951 0.310 1.931
7 0.672 0.949 0.295 1.917
8 0.672 0.934 0.294 1.900
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.150 0.001 0.000 0.151
12 0.150 0.001 0.000 0.151
13 0.150 0.001 0.000 0.151
14 0.153 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.153 0.001 0.000 0.155
--------------------------------------------------
tot 9.15 15.70 1.23 26.09
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): 161.218
User time (sec): 159.890
System time (sec): 1.328
Elapsed time (sec): 161.447
Maximum memory used (kb): 887012.
Average memory used (kb): N/A
Minor page faults: 179122
Major page faults: 0
Voluntary context switches: 4662