./iterations/neb0_image01_iter221_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 06:48:40
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 0.464 0.257 0.478- 6 1.64 5 1.64
2 0.556 0.477 0.351- 6 1.64 8 1.65
3 0.323 0.373 0.677- 5 1.64 7 1.65
4 0.270 0.638 0.626- 18 0.97 7 1.65
5 0.327 0.251 0.569- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.597 0.337 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.255 0.513 0.733- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.539 0.641 0.360- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.329 0.122 0.644- 5 1.49
10 0.210 0.260 0.478- 5 1.49
11 0.665 0.250 0.327- 6 1.48
12 0.684 0.369 0.543- 6 1.49
13 0.108 0.494 0.750- 7 1.49
14 0.324 0.543 0.862- 7 1.49
15 0.404 0.679 0.313- 8 1.49
16 0.644 0.707 0.278- 8 1.49
17 0.554 0.685 0.503- 8 1.50
18 0.357 0.677 0.612- 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)
0.463554180 0.257009960 0.478127340
0.556004880 0.477193600 0.350697960
0.323317830 0.373383280 0.677359740
0.269547390 0.637625820 0.626182760
0.327112710 0.250611240 0.569113830
0.596872800 0.337262170 0.426378210
0.254699510 0.512809940 0.733294840
0.539222720 0.640616510 0.360490700
0.329253930 0.122263240 0.644300010
0.209811940 0.259505280 0.477547370
0.665387260 0.250370540 0.327455600
0.683695590 0.369048010 0.543401500
0.108210970 0.494099220 0.750035220
0.323889450 0.542655520 0.861709120
0.403735150 0.678890250 0.312562320
0.643873540 0.707180780 0.277672830
0.554460750 0.685463090 0.503080920
0.357435300 0.676529350 0.611647600
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)
0.46355418 0.25700996 0.47812734
0.55600488 0.47719360 0.35069796
0.32331783 0.37338328 0.67735974
0.26954739 0.63762582 0.62618276
0.32711271 0.25061124 0.56911383
0.59687280 0.33726217 0.42637821
0.25469951 0.51280994 0.73329484
0.53922272 0.64061651 0.36049070
0.32925393 0.12226324 0.64430001
0.20981194 0.25950528 0.47754737
0.66538726 0.25037054 0.32745560
0.68369559 0.36904801 0.54340150
0.10821097 0.49409922 0.75003522
0.32388945 0.54265552 0.86170912
0.40373515 0.67889025 0.31256232
0.64387354 0.70718078 0.27767283
0.55446075 0.68546309 0.50308092
0.35743530 0.67652935 0.61164760
position of ions in cartesian coordinates (Angst):
4.63554180 2.57009960 4.78127340
5.56004880 4.77193600 3.50697960
3.23317830 3.73383280 6.77359740
2.69547390 6.37625820 6.26182760
3.27112710 2.50611240 5.69113830
5.96872800 3.37262170 4.26378210
2.54699510 5.12809940 7.33294840
5.39222720 6.40616510 3.60490700
3.29253930 1.22263240 6.44300010
2.09811940 2.59505280 4.77547370
6.65387260 2.50370540 3.27455600
6.83695590 3.69048010 5.43401500
1.08210970 4.94099220 7.50035220
3.23889450 5.42655520 8.61709120
4.03735150 6.78890250 3.12562320
6.43873540 7.07180780 2.77672830
5.54460750 6.85463090 5.03080920
3.57435300 6.76529350 6.11647600
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3654664E+03 (-0.1429781E+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 = 835.50820975
-Hartree energ DENC = -2630.26712280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83592101
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00117481
eigenvalues EBANDS = -272.33655356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.46644721 eV
energy without entropy = 365.46527239 energy(sigma->0) = 365.46605560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3622223E+03 (-0.3491822E+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 = 835.50820975
-Hartree energ DENC = -2630.26712280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83592101
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00201902
eigenvalues EBANDS = -634.55974242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.24410256 eV
energy without entropy = 3.24208354 energy(sigma->0) = 3.24342955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9865880E+02 (-0.9831349E+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 = 835.50820975
-Hartree energ DENC = -2630.26712280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83592101
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02062226
eigenvalues EBANDS = -733.23714347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.41469526 eV
energy without entropy = -95.43531752 energy(sigma->0) = -95.42156934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4804038E+01 (-0.4792284E+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 = 835.50820975
-Hartree energ DENC = -2630.26712280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83592101
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03035195
eigenvalues EBANDS = -738.05091097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21873306 eV
energy without entropy = -100.24908501 energy(sigma->0) = -100.22885038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9587291E-01 (-0.9582220E-01)
number of electron 49.9999925 magnetization
augmentation part 2.6715605 magnetization
Broyden mixing:
rms(total) = 0.22196E+01 rms(broyden)= 0.22186E+01
rms(prec ) = 0.27297E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50820975
-Hartree energ DENC = -2630.26712280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83592101
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02992075
eigenvalues EBANDS = -738.14635269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31460598 eV
energy without entropy = -100.34452673 energy(sigma->0) = -100.32457956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8623443E+01 (-0.3096360E+01)
number of electron 49.9999935 magnetization
augmentation part 2.1082267 magnetization
Broyden mixing:
rms(total) = 0.11662E+01 rms(broyden)= 0.11659E+01
rms(prec ) = 0.12984E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
1.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50820975
-Hartree energ DENC = -2733.18885937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60433024
PAW double counting = 3102.55160955 -3040.96306913
entropy T*S EENTRO = 0.02202841
eigenvalues EBANDS = -631.86056322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69116258 eV
energy without entropy = -91.71319099 energy(sigma->0) = -91.69850538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8026853E+00 (-0.1829159E+00)
number of electron 49.9999937 magnetization
augmentation part 2.0215531 magnetization
Broyden mixing:
rms(total) = 0.48366E+00 rms(broyden)= 0.48359E+00
rms(prec ) = 0.58884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
1.1422 1.3829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50820975
-Hartree energ DENC = -2759.22064008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68869750
PAW double counting = 4721.70443045 -4660.22445150
entropy T*S EENTRO = 0.01976273
eigenvalues EBANDS = -606.99963733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88847728 eV
energy without entropy = -90.90824001 energy(sigma->0) = -90.89506486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3757067E+00 (-0.5520280E-01)
number of electron 49.9999936 magnetization
augmentation part 2.0448025 magnetization
Broyden mixing:
rms(total) = 0.16749E+00 rms(broyden)= 0.16748E+00
rms(prec ) = 0.22684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.2052 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50820975
-Hartree energ DENC = -2774.03870647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92425505
PAW double counting = 5434.16676771 -5372.68772921
entropy T*S EENTRO = 0.01819320
eigenvalues EBANDS = -593.03891177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51277056 eV
energy without entropy = -90.53096376 energy(sigma->0) = -90.51883496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8303820E-01 (-0.1339213E-01)
number of electron 49.9999936 magnetization
augmentation part 2.0479297 magnetization
Broyden mixing:
rms(total) = 0.42291E-01 rms(broyden)= 0.42268E-01
rms(prec ) = 0.83370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5328
2.3890 1.1069 1.1069 1.5283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50820975
-Hartree energ DENC = -2789.90172022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95447616
PAW double counting = 5742.36137796 -5680.93820889
entropy T*S EENTRO = 0.01738904
eigenvalues EBANDS = -578.06640737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42973236 eV
energy without entropy = -90.44712140 energy(sigma->0) = -90.43552871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4613135E-02 (-0.4642951E-02)
number of electron 49.9999937 magnetization
augmentation part 2.0369000 magnetization
Broyden mixing:
rms(total) = 0.31873E-01 rms(broyden)= 0.31859E-01
rms(prec ) = 0.53359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5496
2.2926 2.2926 0.9177 1.1226 1.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50820975
-Hartree energ DENC = -2798.63081177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32671819
PAW double counting = 5779.03740473 -5717.62864098
entropy T*S EENTRO = 0.01689473
eigenvalues EBANDS = -569.69004508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42511922 eV
energy without entropy = -90.44201396 energy(sigma->0) = -90.43075080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3943139E-02 (-0.7109672E-03)
number of electron 49.9999937 magnetization
augmentation part 2.0397840 magnetization
Broyden mixing:
rms(total) = 0.12761E-01 rms(broyden)= 0.12759E-01
rms(prec ) = 0.30988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5519
2.6711 1.9378 1.0130 1.2215 1.2339 1.2339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50820975
-Hartree energ DENC = -2799.34261475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26310528
PAW double counting = 5723.76949870 -5662.32672587
entropy T*S EENTRO = 0.01659129
eigenvalues EBANDS = -568.95227795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42906236 eV
energy without entropy = -90.44565365 energy(sigma->0) = -90.43459279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3579842E-02 (-0.6977706E-03)
number of electron 49.9999937 magnetization
augmentation part 2.0442164 magnetization
Broyden mixing:
rms(total) = 0.13421E-01 rms(broyden)= 0.13411E-01
rms(prec ) = 0.23191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5083
2.6336 2.5645 0.9492 1.1187 1.1187 1.0866 1.0866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50820975
-Hartree energ DENC = -2801.72550301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33529473
PAW double counting = 5723.92298377 -5662.46807316
entropy T*S EENTRO = 0.01621884
eigenvalues EBANDS = -566.65692431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43264221 eV
energy without entropy = -90.44886104 energy(sigma->0) = -90.43804849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2401532E-02 (-0.1718097E-03)
number of electron 49.9999937 magnetization
augmentation part 2.0422612 magnetization
Broyden mixing:
rms(total) = 0.74197E-02 rms(broyden)= 0.74179E-02
rms(prec ) = 0.14459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6337
3.2522 2.5653 1.9643 0.9270 1.0860 1.0860 1.0943 1.0943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50820975
-Hartree energ DENC = -2802.64454324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33031465
PAW double counting = 5708.51622760 -5647.06070830
entropy T*S EENTRO = 0.01619362
eigenvalues EBANDS = -565.73588901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43504374 eV
energy without entropy = -90.45123736 energy(sigma->0) = -90.44044161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3093321E-02 (-0.1395069E-03)
number of electron 49.9999937 magnetization
augmentation part 2.0409200 magnetization
Broyden mixing:
rms(total) = 0.64648E-02 rms(broyden)= 0.64617E-02
rms(prec ) = 0.97363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7086
4.3844 2.4616 2.3685 1.1430 1.1430 1.0655 0.8921 0.9596 0.9596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50820975
-Hartree energ DENC = -2804.03667752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36302284
PAW double counting = 5716.98966187 -5655.53434577
entropy T*S EENTRO = 0.01604808
eigenvalues EBANDS = -564.37920750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43813706 eV
energy without entropy = -90.45418514 energy(sigma->0) = -90.44348642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1762343E-02 (-0.3275341E-04)
number of electron 49.9999937 magnetization
augmentation part 2.0399572 magnetization
Broyden mixing:
rms(total) = 0.52323E-02 rms(broyden)= 0.52314E-02
rms(prec ) = 0.74791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7412
4.9732 2.5712 2.4417 1.0666 1.0666 1.2910 1.0776 1.0776 0.9231 0.9231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50820975
-Hartree energ DENC = -2804.56016432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37797559
PAW double counting = 5721.26705025 -5659.81430595
entropy T*S EENTRO = 0.01595411
eigenvalues EBANDS = -563.86977002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43989940 eV
energy without entropy = -90.45585351 energy(sigma->0) = -90.44521744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1410516E-02 (-0.9880164E-04)
number of electron 49.9999937 magnetization
augmentation part 2.0421282 magnetization
Broyden mixing:
rms(total) = 0.36624E-02 rms(broyden)= 0.36570E-02
rms(prec ) = 0.51124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8602
6.0360 2.9422 2.5569 1.8286 1.0157 1.0157 1.1180 1.1180 0.9793 0.9793
0.8723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50820975
-Hartree energ DENC = -2804.47507836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36277393
PAW double counting = 5715.33595896 -5653.87866683
entropy T*S EENTRO = 0.01592558
eigenvalues EBANDS = -563.94558416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44130992 eV
energy without entropy = -90.45723550 energy(sigma->0) = -90.44661845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7711760E-03 (-0.1301995E-04)
number of electron 49.9999937 magnetization
augmentation part 2.0421429 magnetization
Broyden mixing:
rms(total) = 0.32033E-02 rms(broyden)= 0.32031E-02
rms(prec ) = 0.40127E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8779
6.5088 3.0899 2.3623 2.3137 1.0338 1.0338 1.1407 1.1407 1.0089 1.0089
1.0041 0.8892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50820975
-Hartree energ DENC = -2804.51621363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36054992
PAW double counting = 5716.18846300 -5654.73155191
entropy T*S EENTRO = 0.01594473
eigenvalues EBANDS = -563.90263415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44208109 eV
energy without entropy = -90.45802583 energy(sigma->0) = -90.44739601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3120841E-03 (-0.1088024E-04)
number of electron 49.9999937 magnetization
augmentation part 2.0419367 magnetization
Broyden mixing:
rms(total) = 0.13292E-02 rms(broyden)= 0.13279E-02
rms(prec ) = 0.17233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9362
6.9667 3.5526 2.4392 2.4392 1.6647 1.0578 1.0578 1.1312 1.1312 0.9886
0.9886 0.8768 0.8768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50820975
-Hartree energ DENC = -2804.47601182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35721143
PAW double counting = 5717.14801949 -5655.69058338
entropy T*S EENTRO = 0.01593916
eigenvalues EBANDS = -563.94032899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44239318 eV
energy without entropy = -90.45833234 energy(sigma->0) = -90.44770623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1512032E-03 (-0.5329317E-05)
number of electron 49.9999937 magnetization
augmentation part 2.0413391 magnetization
Broyden mixing:
rms(total) = 0.82272E-03 rms(broyden)= 0.82158E-03
rms(prec ) = 0.10200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9241
7.1886 3.9660 2.6479 2.2056 1.8324 1.0402 1.0402 1.1145 1.1145 1.0822
1.0822 0.9770 0.8447 0.8015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50820975
-Hartree energ DENC = -2804.52602556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36093387
PAW double counting = 5720.00810325 -5658.55163451
entropy T*S EENTRO = 0.01593229
eigenvalues EBANDS = -563.89321467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44254438 eV
energy without entropy = -90.45847667 energy(sigma->0) = -90.44785515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3481807E-04 (-0.4079522E-06)
number of electron 49.9999937 magnetization
augmentation part 2.0412941 magnetization
Broyden mixing:
rms(total) = 0.93910E-03 rms(broyden)= 0.93900E-03
rms(prec ) = 0.11486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9613
7.6040 4.1385 2.5384 2.2799 2.2799 1.0723 1.0723 1.3756 1.1255 1.1255
1.1004 1.1004 0.9173 0.8448 0.8448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50820975
-Hartree energ DENC = -2804.52892549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36126574
PAW double counting = 5719.85395895 -5658.39766827
entropy T*S EENTRO = 0.01594194
eigenvalues EBANDS = -563.89051301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44257920 eV
energy without entropy = -90.45852114 energy(sigma->0) = -90.44789318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.3791104E-04 (-0.7544013E-06)
number of electron 49.9999937 magnetization
augmentation part 2.0413164 magnetization
Broyden mixing:
rms(total) = 0.55416E-03 rms(broyden)= 0.55406E-03
rms(prec ) = 0.70508E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9339
7.6272 4.3575 2.8076 2.8076 2.1053 1.4771 1.0628 1.0628 1.0567 1.0567
1.1041 1.1041 0.9233 0.8227 0.8227 0.7448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50820975
-Hartree energ DENC = -2804.51562806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36084153
PAW double counting = 5718.53077770 -5657.07448788
entropy T*S EENTRO = 0.01594520
eigenvalues EBANDS = -563.90342656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44261711 eV
energy without entropy = -90.45856231 energy(sigma->0) = -90.44793218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7538483E-05 (-0.7254992E-06)
number of electron 49.9999937 magnetization
augmentation part 2.0413164 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50820975
-Hartree energ DENC = -2804.50259310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36009380
PAW double counting = 5718.15168717 -5656.69516575
entropy T*S EENTRO = 0.01593779
eigenvalues EBANDS = -563.91594550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44262465 eV
energy without entropy = -90.45856244 energy(sigma->0) = -90.44793725
--------------------------------------------------------------------------------------------------------
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 -79.6767 2 -79.7389 3 -79.6505 4 -79.6276 5 -93.0925
6 -93.1272 7 -92.9829 8 -92.9062 9 -39.6211 10 -39.6133
11 -39.6670 12 -39.6446 13 -39.6360 14 -39.5886 15 -39.8136
16 -39.8361 17 -39.9613 18 -43.9009
E-fermi : -5.8032 XC(G=0): -2.6595 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1999 2.00000
2 -24.0159 2.00000
3 -23.6809 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.761 20.566 0.046 0.024 -0.002 -0.058 -0.031 0.002
-0.036 0.046 -10.241 0.016 -0.039 12.649 -0.022 0.052
-0.019 0.024 0.016 -10.253 0.066 -0.022 12.665 -0.088
0.001 -0.002 -0.039 0.066 -10.341 0.052 -0.088 12.783
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total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.124 0.065 -0.004 0.050 0.026 -0.002
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-0.002 -0.001 0.054 -0.091 0.412 0.015 -0.025 0.077
------------------------ 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 -10.01681 861.76848 -16.24548 -42.51666 -73.88592 -600.83530
Hartree 717.74845 1316.45381 770.30255 -47.11451 -39.00583 -425.30369
E(xc) -204.07696 -203.57099 -204.36346 0.06707 -0.07590 -0.37169
Local -1281.25272 -2736.90131 -1347.65738 96.53241 108.34498 1010.40562
n-local 16.96162 16.46461 16.03236 0.38545 -0.62270 -0.21822
augment 6.84197 6.76469 8.14167 -0.50854 0.30992 0.64567
Kinetic 743.02697 728.45630 763.11344 -6.78267 4.94564 15.72404
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2344241 -3.0313592 -3.1432441 0.0625424 0.0101887 0.0464297
in kB -5.1821209 -4.8567750 -5.0360345 0.1002041 0.0163242 0.0743885
external PRESSURE = -5.0249768 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
-----------------------------------------------------------------------------------------------
-.272E+02 0.164E+03 0.560E+02 0.277E+02 -.179E+03 -.638E+02 -.505E+00 0.147E+02 0.777E+01 -.298E-03 -.869E-03 0.236E-03
-.530E+02 -.350E+02 0.142E+03 0.484E+02 0.296E+02 -.159E+03 0.463E+01 0.534E+01 0.171E+02 0.637E-03 0.373E-03 -.106E-02
0.135E+02 0.576E+02 -.135E+03 -.115E+01 -.599E+02 0.146E+03 -.124E+02 0.252E+01 -.111E+02 0.154E-04 -.356E-03 0.406E-03
0.102E+03 -.163E+03 0.265E+02 -.136E+03 0.171E+03 -.416E+02 0.337E+02 -.864E+01 0.151E+02 -.158E-02 0.108E-02 0.227E-04
0.107E+03 0.135E+03 0.151E+01 -.110E+03 -.138E+03 -.171E+01 0.287E+01 0.218E+01 0.127E+00 -.465E-03 -.427E-03 0.384E-03
-.156E+03 0.660E+02 0.156E+02 0.160E+03 -.670E+02 -.148E+02 -.370E+01 0.994E+00 -.696E+00 0.492E-03 -.367E-04 -.111E-03
0.843E+02 -.303E+02 -.142E+03 -.858E+02 0.318E+02 0.145E+03 0.153E+01 -.161E+01 -.264E+01 -.243E-03 0.119E-02 -.557E-03
-.205E+02 -.144E+03 0.393E+02 0.199E+02 0.147E+03 -.394E+02 0.590E+00 -.308E+01 0.927E-01 0.107E-03 0.310E-03 -.278E-03
0.815E+01 0.444E+02 -.230E+02 -.811E+01 -.471E+02 0.246E+02 -.468E-01 0.274E+01 -.161E+01 -.720E-04 -.148E-03 0.885E-04
0.441E+02 0.133E+02 0.276E+02 -.466E+02 -.131E+02 -.295E+02 0.247E+01 -.184E+00 0.195E+01 -.112E-03 -.564E-04 0.462E-04
-.321E+02 0.303E+02 0.308E+02 0.336E+02 -.322E+02 -.330E+02 -.148E+01 0.188E+01 0.215E+01 0.108E-03 -.125E-03 -.137E-03
-.417E+02 -.523E+00 -.307E+02 0.435E+02 0.118E+01 0.331E+02 -.183E+01 -.654E+00 -.247E+01 0.154E-03 0.810E-05 0.150E-03
0.482E+02 0.142E+01 -.183E+02 -.514E+02 -.180E+01 0.187E+02 0.315E+01 0.388E+00 -.364E+00 -.862E-04 0.619E-04 0.756E-05
-.102E+02 -.126E+02 -.460E+02 0.117E+02 0.133E+02 0.488E+02 -.146E+01 -.622E+00 -.273E+01 0.132E-04 0.913E-04 0.971E-04
0.289E+02 -.237E+02 0.235E+02 -.318E+02 0.245E+02 -.246E+02 0.289E+01 -.803E+00 0.102E+01 -.490E-04 0.745E-04 -.785E-04
-.280E+02 -.268E+02 0.243E+02 0.301E+02 0.282E+02 -.260E+02 -.219E+01 -.140E+01 0.174E+01 0.511E-04 0.751E-04 -.101E-03
-.173E+02 -.285E+02 -.248E+02 0.176E+02 0.294E+02 0.276E+02 -.386E+00 -.905E+00 -.279E+01 0.291E-04 0.123E-03 0.107E-03
-.710E+02 -.572E+02 0.832E+01 0.783E+02 0.606E+02 -.971E+01 -.734E+01 -.347E+01 0.140E+01 -.999E-03 -.262E-03 0.197E-03
-----------------------------------------------------------------------------------------------
-.205E+02 -.939E+01 -.241E+02 0.000E+00 0.142E-13 0.302E-13 0.205E+02 0.939E+01 0.241E+02 -.229E-02 0.111E-02 -.585E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63554 2.57010 4.78127 0.026640 0.020051 -0.007950
5.56005 4.77194 3.50698 0.018528 -0.007069 0.001349
3.23318 3.73383 6.77360 -0.048263 0.155665 0.107265
2.69547 6.37626 6.26183 -0.001449 0.009417 -0.010643
3.27113 2.50611 5.69114 0.022071 -0.078975 -0.076739
5.96873 3.37262 4.26378 -0.028174 -0.020379 0.014815
2.54700 5.12810 7.33295 0.047144 -0.123231 -0.021167
5.39223 6.40617 3.60491 0.014920 0.000632 -0.007667
3.29254 1.22263 6.44300 -0.007315 0.010669 -0.015221
2.09812 2.59505 4.77547 -0.002342 -0.007874 0.018773
6.65387 2.50371 3.27456 -0.009507 0.002917 0.004581
6.83696 3.69048 5.43402 -0.002977 0.004238 -0.000991
1.08211 4.94099 7.50035 0.015549 0.007220 -0.017901
3.23889 5.42656 8.61709 -0.004623 0.011745 0.001183
4.03735 6.78890 3.12562 -0.024231 0.014131 -0.023551
6.43874 7.07181 2.77673 -0.010249 -0.006857 0.027562
5.54461 6.85463 5.03081 -0.010291 0.004983 -0.005852
3.57435 6.76529 6.11648 0.004568 0.002717 0.012155
-----------------------------------------------------------------------------------
total drift: 0.025630 -0.004982 0.001362
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4426246489 eV
energy without entropy= -90.4585624418 energy(sigma->0) = -90.44793725
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.979 0.005 4.218
2 1.234 2.974 0.005 4.213
3 1.235 2.975 0.005 4.215
4 1.245 2.945 0.010 4.201
5 0.671 0.958 0.310 1.938
6 0.670 0.957 0.308 1.935
7 0.674 0.959 0.298 1.932
8 0.687 0.978 0.205 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.15 26.05
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): 157.628
User time (sec): 156.733
System time (sec): 0.896
Elapsed time (sec): 157.722
Maximum memory used (kb): 889032.
Average memory used (kb): N/A
Minor page faults: 175723
Major page faults: 0
Voluntary context switches: 2362