iterations/neb0_image08_iter247_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 08:02:13
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 0.473 0.224 0.494- 6 1.64 5 1.64
2 0.591 0.456 0.422- 8 1.64 6 1.64
3 0.314 0.350 0.674- 5 1.64 7 1.65
4 0.372 0.572 0.531- 8 1.64 7 1.64
5 0.332 0.218 0.577- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.614 0.296 0.452- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.300 0.514 0.667- 13 1.48 14 1.49 4 1.64 3 1.65
8 0.511 0.596 0.447- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.333 0.098 0.664- 5 1.48
10 0.220 0.213 0.478- 5 1.49
11 0.663 0.231 0.329- 6 1.48
12 0.711 0.282 0.564- 6 1.49
13 0.157 0.553 0.659- 7 1.48
14 0.366 0.569 0.788- 7 1.49
15 0.311 0.913 0.474- 18 0.74
16 0.473 0.653 0.315- 8 1.48
17 0.598 0.687 0.526- 8 1.49
18 0.272 0.850 0.471- 15 0.74
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)
0.472684240 0.223858070 0.493545750
0.591216520 0.455544990 0.421580150
0.314281700 0.350050760 0.673930890
0.371665170 0.571719580 0.530548350
0.331577600 0.218334300 0.576955660
0.613684800 0.295972080 0.452305860
0.300168330 0.513871720 0.666713510
0.510821470 0.595938230 0.446901160
0.332606050 0.098358370 0.663846130
0.220235350 0.212792870 0.478465920
0.662953140 0.230681350 0.328769570
0.710521220 0.281927580 0.564176050
0.157159340 0.552594520 0.658811100
0.366172860 0.568677890 0.788144640
0.311468410 0.912788820 0.474013660
0.472982930 0.652770440 0.315273720
0.597705420 0.687037910 0.525761640
0.272181680 0.849598390 0.471313970
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)
0.47268424 0.22385807 0.49354575
0.59121652 0.45554499 0.42158015
0.31428170 0.35005076 0.67393089
0.37166517 0.57171958 0.53054835
0.33157760 0.21833430 0.57695566
0.61368480 0.29597208 0.45230586
0.30016833 0.51387172 0.66671351
0.51082147 0.59593823 0.44690116
0.33260605 0.09835837 0.66384613
0.22023535 0.21279287 0.47846592
0.66295314 0.23068135 0.32876957
0.71052122 0.28192758 0.56417605
0.15715934 0.55259452 0.65881110
0.36617286 0.56867789 0.78814464
0.31146841 0.91278882 0.47401366
0.47298293 0.65277044 0.31527372
0.59770542 0.68703791 0.52576164
0.27218168 0.84959839 0.47131397
position of ions in cartesian coordinates (Angst):
4.72684240 2.23858070 4.93545750
5.91216520 4.55544990 4.21580150
3.14281700 3.50050760 6.73930890
3.71665170 5.71719580 5.30548350
3.31577600 2.18334300 5.76955660
6.13684800 2.95972080 4.52305860
3.00168330 5.13871720 6.66713510
5.10821470 5.95938230 4.46901160
3.32606050 0.98358370 6.63846130
2.20235350 2.12792870 4.78465920
6.62953140 2.30681350 3.28769570
7.10521220 2.81927580 5.64176050
1.57159340 5.52594520 6.58811100
3.66172860 5.68677890 7.88144640
3.11468410 9.12788820 4.74013660
4.72982930 6.52770440 3.15273720
5.97705420 6.87037910 5.25761640
2.72181680 8.49598390 4.71313970
--------------------------------------------------------------------------------------------------------
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 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. 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 1352
Maximum index for augmentation-charges 4066 (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) : 0.3747121E+03 (-0.1428809E+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 = 1078.29670004
-Hartree energ DENC = -2868.31734151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12554332
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00542443
eigenvalues EBANDS = -268.12308246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.71206181 eV
energy without entropy = 374.70663739 energy(sigma->0) = 374.71025367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3709196E+03 (-0.3584492E+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 = 1078.29670004
-Hartree energ DENC = -2868.31734151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12554332
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00201792
eigenvalues EBANDS = -639.03923814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.79249962 eV
energy without entropy = 3.79048171 energy(sigma->0) = 3.79182698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1006073E+03 (-0.1002866E+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 = 1078.29670004
-Hartree energ DENC = -2868.31734151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12554332
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01476087
eigenvalues EBANDS = -739.65926922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.81478850 eV
energy without entropy = -96.82954937 energy(sigma->0) = -96.81970879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4498443E+01 (-0.4486101E+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 = 1078.29670004
-Hartree energ DENC = -2868.31734151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12554332
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01753592
eigenvalues EBANDS = -744.16048702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31323126 eV
energy without entropy = -101.33076718 energy(sigma->0) = -101.31907656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8659356E-01 (-0.8654581E-01)
number of electron 50.0000012 magnetization
augmentation part 2.7055717 magnetization
Broyden mixing:
rms(total) = 0.22820E+01 rms(broyden)= 0.22811E+01
rms(prec ) = 0.27851E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.29670004
-Hartree energ DENC = -2868.31734151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12554332
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01719767
eigenvalues EBANDS = -744.24674233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.39982481 eV
energy without entropy = -101.41702248 energy(sigma->0) = -101.40555737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8724336E+01 (-0.3096639E+01)
number of electron 50.0000011 magnetization
augmentation part 2.1376493 magnetization
Broyden mixing:
rms(total) = 0.11945E+01 rms(broyden)= 0.11942E+01
rms(prec ) = 0.13273E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1951
1.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.29670004
-Hartree energ DENC = -2970.53820305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.98910411
PAW double counting = 3170.94489249 -3109.35009430
entropy T*S EENTRO = 0.01966396
eigenvalues EBANDS = -638.67270338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67548893 eV
energy without entropy = -92.69515289 energy(sigma->0) = -92.68204359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8814410E+00 (-0.1734939E+00)
number of electron 50.0000011 magnetization
augmentation part 2.0511003 magnetization
Broyden mixing:
rms(total) = 0.48029E+00 rms(broyden)= 0.48022E+00
rms(prec ) = 0.58360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2815
1.1145 1.4486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.29670004
-Hartree energ DENC = -2997.31176941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20339438
PAW double counting = 4911.61721819 -4850.15725273
entropy T*S EENTRO = 0.01669354
eigenvalues EBANDS = -613.09418317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79404797 eV
energy without entropy = -91.81074150 energy(sigma->0) = -91.79961248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3774321E+00 (-0.5459531E-01)
number of electron 50.0000011 magnetization
augmentation part 2.0692837 magnetization
Broyden mixing:
rms(total) = 0.16145E+00 rms(broyden)= 0.16144E+00
rms(prec ) = 0.21965E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4741
2.1942 1.1140 1.1140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.29670004
-Hartree energ DENC = -3012.95915245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51761067
PAW double counting = 5696.47383171 -5635.02897470
entropy T*S EENTRO = 0.01461534
eigenvalues EBANDS = -598.36639773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41661591 eV
energy without entropy = -91.43123125 energy(sigma->0) = -91.42148769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7923797E-01 (-0.1333515E-01)
number of electron 50.0000011 magnetization
augmentation part 2.0724016 magnetization
Broyden mixing:
rms(total) = 0.42022E-01 rms(broyden)= 0.42001E-01
rms(prec ) = 0.84372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5891
2.4447 1.1030 1.1030 1.7056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.29670004
-Hartree energ DENC = -3028.49432793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51231445
PAW double counting = 5998.37739675 -5936.98452084
entropy T*S EENTRO = 0.01448707
eigenvalues EBANDS = -583.69457868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33737794 eV
energy without entropy = -91.35186501 energy(sigma->0) = -91.34220696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7875861E-02 (-0.4680063E-02)
number of electron 50.0000011 magnetization
augmentation part 2.0611049 magnetization
Broyden mixing:
rms(total) = 0.30977E-01 rms(broyden)= 0.30965E-01
rms(prec ) = 0.53097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6668
2.5160 2.5160 0.9543 1.1738 1.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.29670004
-Hartree energ DENC = -3038.55589365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91122627
PAW double counting = 6013.32870704 -5951.95276598
entropy T*S EENTRO = 0.01496330
eigenvalues EBANDS = -574.00759030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32950208 eV
energy without entropy = -91.34446538 energy(sigma->0) = -91.33448984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4921186E-02 (-0.1583289E-02)
number of electron 50.0000011 magnetization
augmentation part 2.0694908 magnetization
Broyden mixing:
rms(total) = 0.16039E-01 rms(broyden)= 0.16030E-01
rms(prec ) = 0.30255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6807
2.8418 1.9977 1.9977 0.9389 1.1541 1.1541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.29670004
-Hartree energ DENC = -3039.51692280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79933193
PAW double counting = 5926.19098204 -5864.76442923
entropy T*S EENTRO = 0.01493305
eigenvalues EBANDS = -572.99016948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33442326 eV
energy without entropy = -91.34935631 energy(sigma->0) = -91.33940095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2786918E-02 (-0.2946638E-03)
number of electron 50.0000011 magnetization
augmentation part 2.0695763 magnetization
Broyden mixing:
rms(total) = 0.11717E-01 rms(broyden)= 0.11716E-01
rms(prec ) = 0.19521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8157
3.7304 2.4794 2.1963 1.1716 1.1716 0.9296 1.0315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.29670004
-Hartree energ DENC = -3042.49432609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90672539
PAW double counting = 5950.80912619 -5889.38224839
entropy T*S EENTRO = 0.01492990
eigenvalues EBANDS = -570.12326842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33721018 eV
energy without entropy = -91.35214008 energy(sigma->0) = -91.34218681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3696528E-02 (-0.2985735E-03)
number of electron 50.0000011 magnetization
augmentation part 2.0652753 magnetization
Broyden mixing:
rms(total) = 0.58803E-02 rms(broyden)= 0.58735E-02
rms(prec ) = 0.96870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8514
4.3219 2.4812 2.2646 1.4481 0.9646 1.0365 1.1471 1.1471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.29670004
-Hartree energ DENC = -3044.46560005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94248942
PAW double counting = 5957.86413549 -5896.44239145
entropy T*S EENTRO = 0.01503434
eigenvalues EBANDS = -568.18642571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34090671 eV
energy without entropy = -91.35594105 energy(sigma->0) = -91.34591816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3069222E-02 (-0.8888285E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0670941 magnetization
Broyden mixing:
rms(total) = 0.26208E-02 rms(broyden)= 0.26181E-02
rms(prec ) = 0.48243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9709
5.7233 2.7202 2.3356 1.7454 0.9285 1.0995 1.0995 1.0432 1.0432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.29670004
-Hartree energ DENC = -3044.56424984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92267252
PAW double counting = 5953.99190471 -5892.56591613
entropy T*S EENTRO = 0.01505995
eigenvalues EBANDS = -568.07529838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34397593 eV
energy without entropy = -91.35903588 energy(sigma->0) = -91.34899592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1449508E-02 (-0.1702122E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0667175 magnetization
Broyden mixing:
rms(total) = 0.17975E-02 rms(broyden)= 0.17972E-02
rms(prec ) = 0.31262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9564
6.1131 2.7703 2.1368 2.1368 0.9504 0.9504 1.1542 1.1542 1.0988 1.0988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.29670004
-Hartree energ DENC = -3044.81284102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92870452
PAW double counting = 5956.28585981 -5894.86251008
entropy T*S EENTRO = 0.01506273
eigenvalues EBANDS = -567.83155263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34542544 eV
energy without entropy = -91.36048817 energy(sigma->0) = -91.35044635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1080755E-02 (-0.1389897E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0670366 magnetization
Broyden mixing:
rms(total) = 0.10147E-02 rms(broyden)= 0.10136E-02
rms(prec ) = 0.17645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0491
6.9330 3.3290 2.5772 1.9970 1.4176 1.1575 1.1575 0.9401 0.9401 1.0459
1.0459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.29670004
-Hartree energ DENC = -3044.72253413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92008120
PAW double counting = 5952.49459970 -5891.06967741
entropy T*S EENTRO = 0.01503467
eigenvalues EBANDS = -567.91586146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34650619 eV
energy without entropy = -91.36154086 energy(sigma->0) = -91.35151775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4136261E-03 (-0.3416750E-05)
number of electron 50.0000011 magnetization
augmentation part 2.0669289 magnetization
Broyden mixing:
rms(total) = 0.99785E-03 rms(broyden)= 0.99773E-03
rms(prec ) = 0.13541E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0451
7.1674 3.5313 2.5729 2.1552 1.7788 1.1475 1.1475 0.9225 0.9656 0.9656
1.0938 1.0938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.29670004
-Hartree energ DENC = -3044.76110242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92241167
PAW double counting = 5954.10884428 -5892.68455182
entropy T*S EENTRO = 0.01503964
eigenvalues EBANDS = -567.87941241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34691982 eV
energy without entropy = -91.36195946 energy(sigma->0) = -91.35193304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 533
total energy-change (2. order) :-0.1765524E-03 (-0.2428158E-05)
number of electron 50.0000011 magnetization
augmentation part 2.0668590 magnetization
Broyden mixing:
rms(total) = 0.42370E-03 rms(broyden)= 0.42316E-03
rms(prec ) = 0.58971E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1167
7.4966 4.3220 2.5738 2.5738 1.7872 1.1356 1.1356 1.1612 1.1612 1.2542
0.9794 0.9794 0.9566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.29670004
-Hartree energ DENC = -3044.72746922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92089995
PAW double counting = 5953.01003908 -5891.58553112
entropy T*S EENTRO = 0.01505358
eigenvalues EBANDS = -567.91193989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34709637 eV
energy without entropy = -91.36214995 energy(sigma->0) = -91.35211423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.8041207E-04 (-0.8749300E-06)
number of electron 50.0000011 magnetization
augmentation part 2.0668263 magnetization
Broyden mixing:
rms(total) = 0.30994E-03 rms(broyden)= 0.30984E-03
rms(prec ) = 0.40871E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0957
7.7283 4.4897 2.6704 2.4700 1.8887 1.5776 1.1428 1.1428 1.1533 1.1533
0.9563 0.9563 1.0053 1.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.29670004
-Hartree energ DENC = -3044.71692857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92055339
PAW double counting = 5953.14316870 -5891.71870110
entropy T*S EENTRO = 0.01505235
eigenvalues EBANDS = -567.92217279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34717679 eV
energy without entropy = -91.36222914 energy(sigma->0) = -91.35219424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2056272E-04 (-0.3068611E-06)
number of electron 50.0000011 magnetization
augmentation part 2.0667537 magnetization
Broyden mixing:
rms(total) = 0.16169E-03 rms(broyden)= 0.16155E-03
rms(prec ) = 0.21968E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0864
7.7834 4.6766 2.6099 2.6099 1.9403 1.5297 1.5297 1.1840 1.1840 1.1713
1.1713 1.0518 0.9318 0.9614 0.9614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.29670004
-Hartree energ DENC = -3044.73185783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92149647
PAW double counting = 5953.68440352 -5892.26015646
entropy T*S EENTRO = 0.01504956
eigenvalues EBANDS = -567.90798385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34719735 eV
energy without entropy = -91.36224691 energy(sigma->0) = -91.35221387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.1203118E-04 (-0.2062091E-06)
number of electron 50.0000011 magnetization
augmentation part 2.0667398 magnetization
Broyden mixing:
rms(total) = 0.14293E-03 rms(broyden)= 0.14283E-03
rms(prec ) = 0.18469E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0952
7.9585 5.0787 3.0593 2.6714 2.1299 1.8823 1.1737 1.1737 1.1855 1.1855
1.1845 1.1845 0.9447 0.9447 0.9149 0.8513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.29670004
-Hartree energ DENC = -3044.73103017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92146119
PAW double counting = 5953.44200578 -5892.01774632
entropy T*S EENTRO = 0.01504623
eigenvalues EBANDS = -567.90879733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34720938 eV
energy without entropy = -91.36225561 energy(sigma->0) = -91.35222479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1875630E-05 (-0.6021721E-07)
number of electron 50.0000011 magnetization
augmentation part 2.0667398 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.29670004
-Hartree energ DENC = -3044.72920290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92133882
PAW double counting = 5953.39497791 -5891.97068919
entropy T*S EENTRO = 0.01504653
eigenvalues EBANDS = -567.91053367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34721125 eV
energy without entropy = -91.36225778 energy(sigma->0) = -91.35222676
--------------------------------------------------------------------------------------------------------
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 -79.7330 2 -79.7390 3 -79.7309 4 -79.7586 5 -93.1388
6 -93.1425 7 -93.1659 8 -93.1381 9 -39.6903 10 -39.6535
11 -39.6825 12 -39.6574 13 -39.7127 14 -39.7196 15 -40.4856
16 -39.6806 17 -39.6638 18 -40.4832
E-fermi : -5.7096 XC(G=0): -2.5980 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3557 2.00000
2 -23.8308 2.00000
3 -23.8191 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
13.688 -16.773 -0.032 -0.021 -0.001 0.041 0.026 0.001
-16.773 20.582 0.041 0.026 0.001 -0.052 -0.033 -0.001
-0.032 0.041 -10.249 0.011 -0.037 12.661 -0.014 0.050
-0.021 0.026 0.011 -10.255 0.061 -0.014 12.668 -0.081
-0.001 0.001 -0.037 0.061 -10.364 0.050 -0.081 12.814
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0.026 -0.033 -0.014 12.668 -0.081 0.019 -15.569 0.109
0.001 -0.001 0.050 -0.081 12.814 -0.067 0.109 -15.765
total augmentation occupancy for first ion, spin component: 1
3.025 0.581 0.114 0.070 0.002 0.046 0.028 0.001
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0.001 0.000 0.051 -0.083 0.430 0.015 -0.023 0.082
------------------------ 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 262.67708 1199.58713 -383.96957 -37.78325 -53.96926 -712.12928
Hartree 928.99655 1654.77166 460.95536 -33.33393 -38.22645 -462.75438
E(xc) -204.61983 -204.09988 -205.05611 0.08569 -0.03335 -0.60438
Local -1767.23754 -3411.53936 -670.03674 74.24676 90.84006 1151.54774
n-local 14.64570 13.93147 15.61040 -0.76146 0.21215 0.94125
augment 7.55769 7.02590 8.03338 0.02314 0.03110 0.74428
Kinetic 748.07608 730.61157 764.20825 -2.25802 1.11262 21.97979
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3712150 -2.1784578 -2.7219768 0.2189200 -0.0331249 -0.2749882
in kB -3.7991070 -3.4902758 -4.3610895 0.3507486 -0.0530720 -0.4405799
external PRESSURE = -3.8834908 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
-----------------------------------------------------------------------------------------------
-.299E+02 0.177E+03 0.634E+02 0.297E+02 -.191E+03 -.718E+02 0.125E+00 0.132E+02 0.845E+01 0.807E-04 -.223E-03 -.813E-04
-.165E+03 -.529E+02 0.123E+03 0.176E+03 0.565E+02 -.134E+03 -.113E+02 -.357E+01 0.112E+02 0.250E-03 0.170E-03 -.358E-03
0.962E+02 0.593E+02 -.191E+03 -.966E+02 -.655E+02 0.211E+03 0.384E+00 0.630E+01 -.203E+02 -.175E-03 0.684E-04 0.236E-03
0.988E+02 -.148E+03 0.372E+02 -.112E+03 0.154E+03 -.476E+02 0.135E+02 -.686E+01 0.105E+02 -.112E-03 0.206E-03 -.519E-05
0.112E+03 0.141E+03 -.116E+02 -.114E+03 -.144E+03 0.114E+02 0.257E+01 0.252E+01 0.190E+00 -.164E-03 -.113E-03 0.105E-03
-.164E+03 0.885E+02 0.382E+02 0.167E+03 -.903E+02 -.383E+02 -.302E+01 0.182E+01 -.106E-01 0.736E-04 0.757E-03 -.229E-03
0.100E+03 -.976E+02 -.133E+03 -.101E+03 0.996E+02 0.135E+03 0.145E+01 -.195E+01 -.216E+01 0.626E-04 0.193E-03 -.429E-04
-.651E+02 -.156E+03 0.720E+02 0.660E+02 0.159E+03 -.727E+02 -.984E+00 -.313E+01 0.728E+00 0.183E-03 -.552E-03 -.899E-04
0.912E+01 0.414E+02 -.300E+02 -.909E+01 -.441E+02 0.320E+02 -.187E-01 0.262E+01 -.190E+01 -.162E-04 -.520E-04 0.320E-04
0.440E+02 0.160E+02 0.288E+02 -.464E+02 -.162E+02 -.309E+02 0.237E+01 0.132E+00 0.210E+01 -.247E-04 -.895E-05 -.294E-06
-.280E+02 0.258E+02 0.407E+02 0.291E+02 -.273E+02 -.434E+02 -.107E+01 0.143E+01 0.270E+01 0.223E-05 0.176E-04 -.397E-04
-.436E+02 0.132E+02 -.291E+02 0.457E+02 -.135E+02 0.316E+02 -.207E+01 0.304E+00 -.239E+01 0.196E-04 0.357E-04 0.149E-04
0.496E+02 -.191E+02 -.105E+02 -.528E+02 0.200E+02 0.103E+02 0.309E+01 -.846E+00 0.180E+00 0.845E-05 0.750E-05 0.283E-04
-.898E+01 -.243E+02 -.485E+02 0.104E+02 0.255E+02 0.511E+02 -.141E+01 -.117E+01 -.261E+01 0.462E-05 0.290E-04 0.354E-04
-.126E+01 -.149E+02 0.566E+01 0.408E+01 0.194E+02 -.547E+01 -.271E+01 -.434E+01 -.182E+00 0.164E-04 -.293E-04 0.147E-04
0.447E+01 -.281E+02 0.468E+02 -.528E+01 0.294E+02 -.497E+02 0.833E+00 -.123E+01 0.286E+01 0.179E-04 -.795E-05 -.229E-04
-.340E+02 -.380E+02 -.166E+02 0.359E+02 0.400E+02 0.183E+02 -.186E+01 -.195E+01 -.170E+01 -.233E-04 -.106E-04 -.957E-05
0.233E+02 0.848E+01 0.702E+01 -.261E+02 -.130E+02 -.723E+01 0.272E+01 0.437E+01 0.187E+00 0.504E-04 0.157E-04 0.193E-04
-----------------------------------------------------------------------------------------------
-.261E+01 -.765E+01 -.783E+01 -.604E-13 0.568E-13 -.115E-13 0.258E+01 0.761E+01 0.782E+01 0.254E-03 0.503E-03 -.393E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72684 2.23858 4.93546 -0.090791 -0.068060 0.028137
5.91217 4.55545 4.21580 0.032295 -0.048029 -0.017279
3.14282 3.50051 6.73931 -0.002632 0.038027 -0.003920
3.71665 5.71720 5.30548 -0.064513 -0.052931 0.045058
3.31578 2.18334 5.76956 -0.012456 -0.043432 -0.011895
6.13685 2.95972 4.52306 0.017442 0.016851 -0.030873
3.00168 5.13872 6.66714 -0.018282 -0.000032 0.008839
5.10821 5.95938 4.46901 0.000557 0.083999 -0.023660
3.32606 0.98358 6.63846 0.017351 -0.025449 0.067548
2.20235 2.12793 4.78466 -0.019512 0.020108 -0.027687
6.62953 2.30681 3.28770 0.029539 0.000766 -0.058339
7.10521 2.81928 5.64176 0.040749 0.007454 0.049491
1.57159 5.52595 6.58811 -0.055656 -0.019086 0.024752
3.66173 5.68678 7.88145 0.023079 0.024417 0.004291
3.11468 9.12789 4.74014 0.120192 0.187170 0.000004
4.72983 6.52770 3.15274 0.024530 0.026135 -0.033654
5.97705 6.87038 5.25762 0.078703 0.047231 -0.002499
2.72182 8.49598 4.71314 -0.120595 -0.195139 -0.018314
-----------------------------------------------------------------------------------
total drift: -0.029934 -0.036436 -0.010931
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3472112550 eV
energy without entropy= -91.3622577815 energy(sigma->0) = -91.35222676
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.983 0.005 4.221
2 1.234 2.981 0.005 4.220
3 1.238 2.970 0.005 4.213
4 1.236 2.976 0.005 4.217
5 0.673 0.959 0.308 1.939
6 0.671 0.959 0.312 1.942
7 0.674 0.958 0.305 1.937
8 0.673 0.960 0.311 1.943
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.160
16 0.153 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.26 26.18
total amount of memory used by VASP MPI-rank0 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. 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): 155.467
User time (sec): 154.595
System time (sec): 0.872
Elapsed time (sec): 155.615
Maximum memory used (kb): 889360.
Average memory used (kb): N/A
Minor page faults: 167557
Major page faults: 0
Voluntary context switches: 2606