./iterations/neb0_image03_iter57_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 23:08:04
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.230 0.480- 5 1.65 6 1.65
2 0.531 0.476 0.386- 6 1.63 8 1.66
3 0.331 0.372 0.664- 5 1.64 7 1.64
4 0.315 0.619 0.585- 18 0.97 7 1.64
5 0.330 0.239 0.569- 9 1.49 10 1.50 3 1.64 1 1.65
6 0.591 0.331 0.434- 11 1.49 12 1.50 2 1.63 1 1.65
7 0.273 0.519 0.708- 14 1.49 13 1.49 3 1.64 4 1.64
8 0.528 0.641 0.390- 16 1.48 15 1.49 17 1.49 2 1.66
9 0.328 0.120 0.659- 5 1.49
10 0.213 0.240 0.477- 5 1.50
11 0.659 0.265 0.320- 6 1.49
12 0.685 0.351 0.550- 6 1.50
13 0.124 0.515 0.720- 7 1.49
14 0.339 0.561 0.834- 7 1.49
15 0.390 0.694 0.375- 8 1.49
16 0.605 0.691 0.274- 8 1.48
17 0.590 0.691 0.516- 8 1.49
18 0.311 0.716 0.591- 4 0.97
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)
0.468293440 0.230358600 0.479756470
0.531386820 0.475762710 0.386280670
0.331033530 0.372361870 0.664152320
0.314984230 0.619497880 0.584516400
0.330245340 0.238831220 0.569097280
0.590976640 0.331381460 0.434463330
0.272673990 0.519254100 0.707649680
0.527522400 0.641303410 0.390027390
0.328360430 0.120430190 0.659463910
0.212583420 0.240249330 0.476534970
0.659072960 0.265210610 0.319668800
0.684756710 0.350773110 0.549804780
0.124296770 0.514943770 0.720134970
0.338738730 0.560566550 0.834076660
0.389518810 0.693995840 0.374744380
0.604598160 0.690653320 0.273929700
0.590062770 0.690596160 0.515859340
0.310980970 0.716347800 0.590896940
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)
0.46829344 0.23035860 0.47975647
0.53138682 0.47576271 0.38628067
0.33103353 0.37236187 0.66415232
0.31498423 0.61949788 0.58451640
0.33024534 0.23883122 0.56909728
0.59097664 0.33138146 0.43446333
0.27267399 0.51925410 0.70764968
0.52752240 0.64130341 0.39002739
0.32836043 0.12043019 0.65946391
0.21258342 0.24024933 0.47653497
0.65907296 0.26521061 0.31966880
0.68475671 0.35077311 0.54980478
0.12429677 0.51494377 0.72013497
0.33873873 0.56056655 0.83407666
0.38951881 0.69399584 0.37474438
0.60459816 0.69065332 0.27392970
0.59006277 0.69059616 0.51585934
0.31098097 0.71634780 0.59089694
position of ions in cartesian coordinates (Angst):
4.68293440 2.30358600 4.79756470
5.31386820 4.75762710 3.86280670
3.31033530 3.72361870 6.64152320
3.14984230 6.19497880 5.84516400
3.30245340 2.38831220 5.69097280
5.90976640 3.31381460 4.34463330
2.72673990 5.19254100 7.07649680
5.27522400 6.41303410 3.90027390
3.28360430 1.20430190 6.59463910
2.12583420 2.40249330 4.76534970
6.59072960 2.65210610 3.19668800
6.84756710 3.50773110 5.49804780
1.24296770 5.14943770 7.20134970
3.38738730 5.60566550 8.34076660
3.89518810 6.93995840 3.74744380
6.04598160 6.90653320 2.73929700
5.90062770 6.90596160 5.15859340
3.10980970 7.16347800 5.90896940
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1341
Maximum index for augmentation-charges 4055 (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) : 0.3677661E+03 (-0.1432003E+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 = 983.64102785
-Hartree energ DENC = -2777.37942473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03825734
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00741224
eigenvalues EBANDS = -271.25120723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.76605898 eV
energy without entropy = 367.77347122 energy(sigma->0) = 367.76852973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3638702E+03 (-0.3506192E+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 = 983.64102785
-Hartree energ DENC = -2777.37942473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03825734
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144978
eigenvalues EBANDS = -635.13024338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.89588485 eV
energy without entropy = 3.89443507 energy(sigma->0) = 3.89540159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9924603E+02 (-0.9891453E+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 = 983.64102785
-Hartree energ DENC = -2777.37942473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03825734
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02020603
eigenvalues EBANDS = -734.39503428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.35014980 eV
energy without entropy = -95.37035583 energy(sigma->0) = -95.35688515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4714923E+01 (-0.4704709E+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 = 983.64102785
-Hartree energ DENC = -2777.37942473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03825734
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02699627
eigenvalues EBANDS = -739.11674777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.06507305 eV
energy without entropy = -100.09206932 energy(sigma->0) = -100.07407180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9258415E-01 (-0.9254266E-01)
number of electron 50.0000035 magnetization
augmentation part 2.6721736 magnetization
Broyden mixing:
rms(total) = 0.22218E+01 rms(broyden)= 0.22207E+01
rms(prec ) = 0.27328E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.64102785
-Hartree energ DENC = -2777.37942473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03825734
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02645118
eigenvalues EBANDS = -739.20878683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15765720 eV
energy without entropy = -100.18410838 energy(sigma->0) = -100.16647426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8590474E+01 (-0.3067511E+01)
number of electron 50.0000031 magnetization
augmentation part 2.1150163 magnetization
Broyden mixing:
rms(total) = 0.11632E+01 rms(broyden)= 0.11628E+01
rms(prec ) = 0.12997E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1766
1.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.64102785
-Hartree energ DENC = -2880.50732255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.72640429
PAW double counting = 3103.75456944 -3042.17044794
entropy T*S EENTRO = 0.02665266
eigenvalues EBANDS = -632.67321814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.56718321 eV
energy without entropy = -91.59383587 energy(sigma->0) = -91.57606743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8442679E+00 (-0.1859524E+00)
number of electron 50.0000032 magnetization
augmentation part 2.0250875 magnetization
Broyden mixing:
rms(total) = 0.48344E+00 rms(broyden)= 0.48337E+00
rms(prec ) = 0.59329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2706
1.1459 1.3953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.64102785
-Hartree energ DENC = -2907.63330801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.84059707
PAW double counting = 4732.36950374 -4670.91017897
entropy T*S EENTRO = 0.02637011
eigenvalues EBANDS = -606.69207833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72291535 eV
energy without entropy = -90.74928546 energy(sigma->0) = -90.73170539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4052610E+00 (-0.5739749E-01)
number of electron 50.0000031 magnetization
augmentation part 2.0488804 magnetization
Broyden mixing:
rms(total) = 0.16511E+00 rms(broyden)= 0.16509E+00
rms(prec ) = 0.23096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
2.1931 1.1057 1.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.64102785
-Hartree energ DENC = -2922.99230198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.07884901
PAW double counting = 5450.08753252 -5388.62873726
entropy T*S EENTRO = 0.02504996
eigenvalues EBANDS = -592.16422559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31765430 eV
energy without entropy = -90.34270426 energy(sigma->0) = -90.32600429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9527327E-01 (-0.1434798E-01)
number of electron 50.0000031 magnetization
augmentation part 2.0519594 magnetization
Broyden mixing:
rms(total) = 0.43650E-01 rms(broyden)= 0.43623E-01
rms(prec ) = 0.90787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5147
2.3677 1.1106 1.1106 1.4698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.64102785
-Hartree energ DENC = -2939.42957227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10620027
PAW double counting = 5746.39777648 -5684.99451900
entropy T*S EENTRO = 0.02445218
eigenvalues EBANDS = -576.60289772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22238103 eV
energy without entropy = -90.24683320 energy(sigma->0) = -90.23053175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8175876E-02 (-0.4844210E-02)
number of electron 50.0000031 magnetization
augmentation part 2.0407953 magnetization
Broyden mixing:
rms(total) = 0.32935E-01 rms(broyden)= 0.32920E-01
rms(prec ) = 0.57474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5858
2.3636 2.3636 0.9280 1.1369 1.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.64102785
-Hartree energ DENC = -2948.79201683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48818450
PAW double counting = 5780.48459718 -5719.09454249
entropy T*S EENTRO = 0.02388611
eigenvalues EBANDS = -567.60049267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21420515 eV
energy without entropy = -90.23809126 energy(sigma->0) = -90.22216719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3838510E-02 (-0.8075197E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0447094 magnetization
Broyden mixing:
rms(total) = 0.12185E-01 rms(broyden)= 0.12182E-01
rms(prec ) = 0.31559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5788
2.6938 2.1786 0.9702 1.2503 1.1898 1.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.64102785
-Hartree energ DENC = -2950.27595530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43752345
PAW double counting = 5720.81322583 -5659.38316427
entropy T*S EENTRO = 0.02411652
eigenvalues EBANDS = -566.10996893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21804366 eV
energy without entropy = -90.24216018 energy(sigma->0) = -90.22608250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3148099E-02 (-0.5227406E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0475157 magnetization
Broyden mixing:
rms(total) = 0.13045E-01 rms(broyden)= 0.13039E-01
rms(prec ) = 0.23515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5376
2.7156 2.6166 0.9655 1.1637 1.1637 1.0691 1.0691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.64102785
-Hartree energ DENC = -2952.80845559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50922347
PAW double counting = 5721.38099878 -5659.94031294
entropy T*S EENTRO = 0.02401090
eigenvalues EBANDS = -563.66283541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22119176 eV
energy without entropy = -90.24520265 energy(sigma->0) = -90.22919539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3038816E-02 (-0.1667590E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0455562 magnetization
Broyden mixing:
rms(total) = 0.71250E-02 rms(broyden)= 0.71227E-02
rms(prec ) = 0.14842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6982
3.7165 2.4146 2.2592 0.9351 1.0942 1.0942 1.0359 1.0359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.64102785
-Hartree energ DENC = -2953.74222422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50532018
PAW double counting = 5710.70618449 -5649.26403984
entropy T*S EENTRO = 0.02324886
eigenvalues EBANDS = -562.72889909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22423057 eV
energy without entropy = -90.24747944 energy(sigma->0) = -90.23198020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3492443E-02 (-0.1204364E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0446452 magnetization
Broyden mixing:
rms(total) = 0.53715E-02 rms(broyden)= 0.53698E-02
rms(prec ) = 0.89262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7202
4.4569 2.4371 2.4371 1.1545 1.1545 1.0861 0.8847 0.9354 0.9354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.64102785
-Hartree energ DENC = -2955.27751028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54275284
PAW double counting = 5720.48194955 -5659.03879607
entropy T*S EENTRO = 0.02255930
eigenvalues EBANDS = -561.23485740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22772302 eV
energy without entropy = -90.25028231 energy(sigma->0) = -90.23524278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2425482E-02 (-0.3415590E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0442640 magnetization
Broyden mixing:
rms(total) = 0.37971E-02 rms(broyden)= 0.37962E-02
rms(prec ) = 0.60281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8014
5.2774 2.6943 2.1488 1.6219 1.0420 1.0420 1.1407 1.1407 1.0034 0.9025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.64102785
-Hartree energ DENC = -2955.59867679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54368818
PAW double counting = 5719.73503046 -5658.29388642
entropy T*S EENTRO = 0.02223654
eigenvalues EBANDS = -560.91471950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23014850 eV
energy without entropy = -90.25238504 energy(sigma->0) = -90.23756068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1606022E-02 (-0.5912541E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0460393 magnetization
Broyden mixing:
rms(total) = 0.33054E-02 rms(broyden)= 0.33022E-02
rms(prec ) = 0.47099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8690
6.0888 2.8832 2.5162 1.7669 1.0224 1.0224 1.1369 1.1369 1.1400 0.9228
0.9228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.64102785
-Hartree energ DENC = -2955.44757514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52524905
PAW double counting = 5714.75554009 -5653.31073755
entropy T*S EENTRO = 0.02208243
eigenvalues EBANDS = -561.05249244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23175452 eV
energy without entropy = -90.25383695 energy(sigma->0) = -90.23911533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.6741602E-03 (-0.1156918E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0455315 magnetization
Broyden mixing:
rms(total) = 0.19441E-02 rms(broyden)= 0.19433E-02
rms(prec ) = 0.26551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8236
6.2095 2.8939 2.4198 1.8436 1.0824 1.0824 1.1978 1.1978 1.1074 1.1074
0.8914 0.8490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.64102785
-Hartree energ DENC = -2955.60999409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53192485
PAW double counting = 5718.89013868 -5657.44727556
entropy T*S EENTRO = 0.02173952
eigenvalues EBANDS = -560.89514112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23242868 eV
energy without entropy = -90.25416820 energy(sigma->0) = -90.23967519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3514037E-03 (-0.1013650E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0452307 magnetization
Broyden mixing:
rms(total) = 0.68320E-03 rms(broyden)= 0.68107E-03
rms(prec ) = 0.12751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9753
7.2884 3.8698 2.5738 2.2206 1.4277 1.0643 1.0643 1.1116 1.1116 1.0521
1.0521 0.9211 0.9211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.64102785
-Hartree energ DENC = -2955.57366049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52960171
PAW double counting = 5719.49590638 -5658.05282212
entropy T*S EENTRO = 0.02142091
eigenvalues EBANDS = -560.92940551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23278009 eV
energy without entropy = -90.25420099 energy(sigma->0) = -90.23992039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 498
total energy-change (2. order) :-0.1632844E-03 (-0.1773181E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0452302 magnetization
Broyden mixing:
rms(total) = 0.55311E-03 rms(broyden)= 0.55261E-03
rms(prec ) = 0.10088E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9620
7.4803 4.1194 2.5721 2.2802 1.6877 1.1424 1.1424 1.1125 1.1125 1.0954
1.0954 0.9229 0.8526 0.8526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.64102785
-Hartree energ DENC = -2955.56300779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52890093
PAW double counting = 5720.06524982 -5658.62214429
entropy T*S EENTRO = 0.02123991
eigenvalues EBANDS = -560.93936098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23294337 eV
energy without entropy = -90.25418328 energy(sigma->0) = -90.24002334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.6549803E-04 (-0.1080915E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0452844 magnetization
Broyden mixing:
rms(total) = 0.38249E-03 rms(broyden)= 0.38201E-03
rms(prec ) = 0.77681E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0512
8.0258 4.6327 2.7585 2.6777 2.0278 1.4318 1.0955 1.0955 1.0473 1.0473
1.1290 1.1290 0.9141 0.8781 0.8781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.64102785
-Hartree energ DENC = -2955.54655100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52828585
PAW double counting = 5719.53336050 -5658.09004152
entropy T*S EENTRO = 0.02109426
eigenvalues EBANDS = -560.95533601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23300887 eV
energy without entropy = -90.25410313 energy(sigma->0) = -90.24004029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.4463059E-04 (-0.1741442E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0453180 magnetization
Broyden mixing:
rms(total) = 0.67040E-03 rms(broyden)= 0.66962E-03
rms(prec ) = 0.95444E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0397
8.3105 4.8889 2.9384 2.7525 1.9916 1.7444 1.0917 1.0917 1.1163 1.1163
1.0255 1.0255 0.9165 0.9165 0.8543 0.8543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.64102785
-Hartree energ DENC = -2955.53495535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52813938
PAW double counting = 5719.04092828 -5657.59761863
entropy T*S EENTRO = 0.02084198
eigenvalues EBANDS = -560.96656819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23305350 eV
energy without entropy = -90.25389548 energy(sigma->0) = -90.24000082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5410220E-06 (-0.8523849E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0453180 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.64102785
-Hartree energ DENC = -2955.53260420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52794390
PAW double counting = 5718.96774865 -5657.52440940
entropy T*S EENTRO = 0.02066207
eigenvalues EBANDS = -560.96857411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23305404 eV
energy without entropy = -90.25371611 energy(sigma->0) = -90.23994140
--------------------------------------------------------------------------------------------------------
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 -79.5976 2 -79.5193 3 -79.7252 4 -79.7605 5 -93.1379
6 -93.0295 7 -93.0529 8 -92.5042 9 -39.6652 10 -39.6598
11 -39.5535 12 -39.5502 13 -39.6023 14 -39.6391 15 -39.4459
16 -39.3620 17 -39.5460 18 -44.1350
E-fermi : -5.6742 XC(G=0): -2.6251 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3418 2.00000
2 -23.9667 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.663 -16.740 -0.050 -0.021 0.008 0.063 0.027 -0.011
-16.740 20.540 0.064 0.027 -0.011 -0.081 -0.034 0.014
-0.050 0.064 -10.240 0.012 -0.037 12.648 -0.016 0.050
-0.021 0.027 0.012 -10.236 0.060 -0.016 12.642 -0.081
0.008 -0.011 -0.037 0.060 -10.320 0.050 -0.081 12.754
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0.027 -0.034 -0.016 12.642 -0.081 0.022 -15.533 0.108
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total augmentation occupancy for first ion, spin component: 1
2.995 0.564 0.175 0.073 -0.029 0.071 0.030 -0.012
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0.175 0.165 2.275 -0.026 0.072 0.289 -0.017 0.051
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-0.012 -0.005 0.051 -0.083 0.398 0.015 -0.023 0.073
------------------------ 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 -78.16342 1186.35468 -124.55233 -69.26636 -58.46165 -651.84377
Hartree 711.79077 1549.01695 694.74822 -50.30383 -40.57043 -467.92661
E(xc) -204.53110 -203.30673 -204.52142 -0.02386 -0.03104 -0.41319
Local -1228.46839 -3269.64035 -1166.77471 117.23622 99.28951 1106.67934
n-local 16.68522 15.97539 16.33673 -0.45524 -0.17617 0.24788
augment 8.12875 5.51834 8.19073 0.15371 -0.02409 0.49811
Kinetic 764.11371 705.32039 767.25939 3.29569 -0.71455 11.59503
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9114004 -3.2282766 -1.7803389 0.6363203 -0.6884252 -1.1632110
in kB -4.6645797 -5.1722717 -2.8524186 1.0194979 -1.1029793 -1.8636703
external PRESSURE = -4.2297566 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
-----------------------------------------------------------------------------------------------
-.424E+02 0.198E+03 0.634E+02 0.459E+02 -.218E+03 -.721E+02 -.344E+01 0.208E+02 0.881E+01 -.253E-02 0.559E-03 0.187E-02
-.487E+02 -.403E+02 0.138E+03 0.378E+02 0.372E+02 -.149E+03 0.109E+02 0.326E+01 0.107E+02 -.154E-02 0.429E-02 0.237E-02
0.333E+02 0.622E+02 -.153E+03 -.213E+02 -.651E+02 0.164E+03 -.121E+02 0.289E+01 -.103E+02 -.291E-02 0.553E-02 0.294E-02
0.618E+02 -.134E+03 0.294E+02 -.521E+02 0.114E+03 -.568E+02 -.968E+01 0.206E+02 0.273E+02 -.310E-02 -.966E-04 0.234E-02
0.117E+03 0.139E+03 -.971E+01 -.119E+03 -.141E+03 0.970E+01 0.231E+01 0.217E+01 -.443E-01 -.132E-02 0.180E-02 0.184E-02
-.169E+03 0.619E+02 0.324E+02 0.172E+03 -.624E+02 -.324E+02 -.357E+01 0.440E+00 0.804E-01 0.226E-03 -.198E-02 0.185E-02
0.101E+03 -.516E+02 -.155E+03 -.102E+03 0.537E+02 0.157E+03 0.159E+01 -.226E+01 -.217E+01 -.104E-02 0.312E-02 0.812E-03
-.426E+02 -.144E+03 0.528E+02 0.432E+02 0.148E+03 -.538E+02 -.681E+00 -.476E+01 0.892E+00 -.252E-02 0.469E-02 0.109E-02
0.101E+02 0.420E+02 -.287E+02 -.101E+02 -.445E+02 0.306E+02 0.211E-01 0.249E+01 -.193E+01 -.273E-03 -.130E-03 0.375E-03
0.451E+02 0.155E+02 0.268E+02 -.475E+02 -.155E+02 -.286E+02 0.244E+01 -.257E-01 0.194E+01 -.228E-03 0.379E-03 0.275E-03
-.329E+02 0.241E+02 0.368E+02 0.344E+02 -.254E+02 -.392E+02 -.144E+01 0.141E+01 0.245E+01 0.124E-03 -.495E-04 -.246E-03
-.447E+02 0.271E+01 -.291E+02 0.466E+02 -.232E+01 0.314E+02 -.193E+01 -.393E+00 -.238E+01 0.234E-03 0.327E-03 0.600E-03
0.497E+02 -.454E+01 -.174E+02 -.528E+02 0.439E+01 0.178E+02 0.314E+01 0.758E-01 -.243E+00 0.590E-03 0.488E-03 0.146E-03
-.909E+01 -.168E+02 -.480E+02 0.105E+02 0.177E+02 0.508E+02 -.144E+01 -.881E+00 -.271E+01 -.481E-03 0.193E-03 -.345E-03
0.260E+02 -.303E+02 0.261E+02 -.289E+02 0.314E+02 -.266E+02 0.296E+01 -.107E+01 0.300E+00 -.521E-03 -.643E-04 0.470E-03
-.237E+02 -.243E+02 0.343E+02 0.256E+02 0.254E+02 -.370E+02 -.161E+01 -.106E+01 0.249E+01 -.252E-03 0.177E-03 -.123E-03
-.301E+02 -.289E+02 -.238E+02 0.314E+02 0.300E+02 0.265E+02 -.130E+01 -.101E+01 -.262E+01 -.494E-03 0.110E-03 0.436E-03
0.131E+02 -.105E+03 -.840E+01 -.135E+02 0.113E+03 0.879E+01 0.251E+00 -.826E+01 -.296E+00 -.270E-03 -.156E-02 0.337E-03
-----------------------------------------------------------------------------------------------
0.137E+02 -.344E+02 -.323E+02 -.231E-13 -.156E-12 -.497E-13 -.137E+02 0.344E+02 0.323E+02 -.163E-01 0.178E-01 0.170E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68293 2.30359 4.79756 0.005215 0.171549 0.052651
5.31387 4.75763 3.86281 -0.058579 0.113699 -0.002151
3.31034 3.72362 6.64152 -0.112220 0.037661 0.101542
3.14984 6.19498 5.84516 -0.009376 0.291272 -0.074827
3.30245 2.38831 5.69097 0.026988 -0.108944 -0.049977
5.90977 3.31381 4.34463 0.002005 -0.059213 -0.005263
2.72674 5.19254 7.07650 -0.027574 -0.172584 0.100789
5.27522 6.41303 3.90027 -0.043108 -0.150652 -0.076020
3.28360 1.20430 6.59464 -0.032340 -0.019138 -0.058093
2.12583 2.40249 4.76535 0.088177 0.017060 0.095220
6.59073 2.65211 3.19669 -0.020874 0.037717 0.043326
6.84757 3.50773 5.49805 -0.091223 0.002383 -0.081203
1.24297 5.14944 7.20135 -0.014787 -0.071081 0.074071
3.38739 5.60567 8.34077 -0.022924 -0.030815 0.099659
3.89519 6.93996 3.74744 0.074934 -0.007756 -0.172158
6.04598 6.90653 2.73930 0.272842 0.059518 -0.185674
5.90063 6.90596 5.15859 0.025807 0.062052 0.040362
3.10981 7.16348 5.90897 -0.062963 -0.172728 0.097748
-----------------------------------------------------------------------------------
total drift: 0.007389 -0.007746 -0.012730
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2330540395 eV
energy without entropy= -90.2537161071 energy(sigma->0) = -90.23994140
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.963 0.005 4.208
2 1.231 2.977 0.005 4.213
3 1.233 2.982 0.005 4.220
4 1.244 2.960 0.010 4.213
5 0.671 0.954 0.306 1.931
6 0.670 0.953 0.305 1.928
7 0.674 0.967 0.306 1.947
8 0.687 0.976 0.204 1.867
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.153 0.001 0.000 0.154
17 0.151 0.001 0.000 0.152
18 0.152 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 159.671
User time (sec): 158.827
System time (sec): 0.844
Elapsed time (sec): 159.822
Maximum memory used (kb): 886680.
Average memory used (kb): N/A
Minor page faults: 168039
Major page faults: 0
Voluntary context switches: 2286