./neb0_image10_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 20:29:01
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 0.211 0.500- 5 1.64 6 1.64
2 0.565 0.446 0.402- 8 1.64 6 1.64
3 0.326 0.354 0.677- 7 1.64 5 1.65
4 0.371 0.580 0.535- 7 1.64 8 1.65
5 0.338 0.212 0.594- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.605 0.292 0.446- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.295 0.515 0.666- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.510 0.593 0.449- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.348 0.103 0.694- 5 1.48
10 0.219 0.196 0.505- 5 1.49
11 0.655 0.222 0.326- 6 1.48
12 0.707 0.298 0.555- 6 1.49
13 0.149 0.538 0.648- 7 1.49
14 0.347 0.578 0.790- 7 1.49
15 0.314 0.928 0.415- 18 0.75
16 0.480 0.671 0.326- 8 1.48
17 0.614 0.659 0.534- 8 1.49
18 0.295 0.877 0.468- 15 0.75
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)
0.472636170 0.210568000 0.500363040
0.565019580 0.445610560 0.402456630
0.325525080 0.353854040 0.676905960
0.370547090 0.580044280 0.534821350
0.337786130 0.212085830 0.594056770
0.604569890 0.292266010 0.446429390
0.295106850 0.515052260 0.665627180
0.510292560 0.593323380 0.448927590
0.347815140 0.102761850 0.693994410
0.219389560 0.195921030 0.505181330
0.655068630 0.222075180 0.325863940
0.706659980 0.297534580 0.554958450
0.149243850 0.537870780 0.647896600
0.346810970 0.578083990 0.790040970
0.314015570 0.927546440 0.415385640
0.480497400 0.671018500 0.326177710
0.613623340 0.659404230 0.533683010
0.295478330 0.877497030 0.468288030
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)
0.47263617 0.21056800 0.50036304
0.56501958 0.44561056 0.40245663
0.32552508 0.35385404 0.67690596
0.37054709 0.58004428 0.53482135
0.33778613 0.21208583 0.59405677
0.60456989 0.29226601 0.44642939
0.29510685 0.51505226 0.66562718
0.51029256 0.59332338 0.44892759
0.34781514 0.10276185 0.69399441
0.21938956 0.19592103 0.50518133
0.65506863 0.22207518 0.32586394
0.70665998 0.29753458 0.55495845
0.14924385 0.53787078 0.64789660
0.34681097 0.57808399 0.79004097
0.31401557 0.92754644 0.41538564
0.48049740 0.67101850 0.32617771
0.61362334 0.65940423 0.53368301
0.29547833 0.87749703 0.46828803
position of ions in cartesian coordinates (Angst):
4.72636170 2.10568000 5.00363040
5.65019580 4.45610560 4.02456630
3.25525080 3.53854040 6.76905960
3.70547090 5.80044280 5.34821350
3.37786130 2.12085830 5.94056770
6.04569890 2.92266010 4.46429390
2.95106850 5.15052260 6.65627180
5.10292560 5.93323380 4.48927590
3.47815140 1.02761850 6.93994410
2.19389560 1.95921030 5.05181330
6.55068630 2.22075180 3.25863940
7.06659980 2.97534580 5.54958450
1.49243850 5.37870780 6.47896600
3.46810970 5.78083990 7.90040970
3.14015570 9.27546440 4.15385640
4.80497400 6.71018500 3.26177710
6.13623340 6.59404230 5.33683010
2.95478330 8.77497030 4.68288030
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1342
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3740860E+03 (-0.1428091E+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 = 1065.66121807
-Hartree energ DENC = -2857.13638460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04148396
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02276619
eigenvalues EBANDS = -267.22790004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.08600157 eV
energy without entropy = 374.06323538 energy(sigma->0) = 374.07841284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.3707215E+03 (-0.3574042E+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 = 1065.66121807
-Hartree energ DENC = -2857.13638460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04148396
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145387
eigenvalues EBANDS = -637.92806318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.36452611 eV
energy without entropy = 3.36307224 energy(sigma->0) = 3.36404149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1000069E+03 (-0.9967542E+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 = 1065.66121807
-Hartree energ DENC = -2857.13638460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04148396
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01388431
eigenvalues EBANDS = -737.94743844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.64241871 eV
energy without entropy = -96.65630302 energy(sigma->0) = -96.64704681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4635610E+01 (-0.4625501E+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 = 1065.66121807
-Hartree energ DENC = -2857.13638460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04148396
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01731831
eigenvalues EBANDS = -742.58648235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27802861 eV
energy without entropy = -101.29534692 energy(sigma->0) = -101.28380138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9105387E-01 (-0.9101475E-01)
number of electron 49.9999973 magnetization
augmentation part 2.7012944 magnetization
Broyden mixing:
rms(total) = 0.22696E+01 rms(broyden)= 0.22687E+01
rms(prec ) = 0.27733E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.66121807
-Hartree energ DENC = -2857.13638460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04148396
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01700871
eigenvalues EBANDS = -742.67722661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36908248 eV
energy without entropy = -101.38609119 energy(sigma->0) = -101.37475205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8675578E+01 (-0.3099926E+01)
number of electron 49.9999975 magnetization
augmentation part 2.1320648 magnetization
Broyden mixing:
rms(total) = 0.11908E+01 rms(broyden)= 0.11905E+01
rms(prec ) = 0.13232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
1.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.66121807
-Hartree energ DENC = -2959.22412966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88718100
PAW double counting = 3155.68742646 -3094.08090452
entropy T*S EENTRO = 0.01602928
eigenvalues EBANDS = -637.27547619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.69350435 eV
energy without entropy = -92.70953363 energy(sigma->0) = -92.69884744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8714272E+00 (-0.1695917E+00)
number of electron 49.9999975 magnetization
augmentation part 2.0469522 magnetization
Broyden mixing:
rms(total) = 0.47948E+00 rms(broyden)= 0.47942E+00
rms(prec ) = 0.58316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
1.1101 1.4422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.66121807
-Hartree energ DENC = -2985.52464116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06711611
PAW double counting = 4869.45150569 -4807.96908667
entropy T*S EENTRO = 0.01445632
eigenvalues EBANDS = -612.15779666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.82207710 eV
energy without entropy = -91.83653342 energy(sigma->0) = -91.82689587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3764248E+00 (-0.5379165E-01)
number of electron 49.9999975 magnetization
augmentation part 2.0652134 magnetization
Broyden mixing:
rms(total) = 0.16297E+00 rms(broyden)= 0.16296E+00
rms(prec ) = 0.22187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.1941 1.1122 1.1122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.66121807
-Hartree energ DENC = -3001.22584495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37850044
PAW double counting = 5642.44020086 -5580.97148007
entropy T*S EENTRO = 0.01353848
eigenvalues EBANDS = -597.37693637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.44565234 eV
energy without entropy = -91.45919082 energy(sigma->0) = -91.45016516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8142125E-01 (-0.1324368E-01)
number of electron 49.9999976 magnetization
augmentation part 2.0674977 magnetization
Broyden mixing:
rms(total) = 0.42345E-01 rms(broyden)= 0.42323E-01
rms(prec ) = 0.85158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5697
2.4224 1.0957 1.0957 1.6652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.66121807
-Hartree energ DENC = -3016.96182587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38270200
PAW double counting = 5941.24826798 -5879.83230333
entropy T*S EENTRO = 0.01353651
eigenvalues EBANDS = -582.51097764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36423109 eV
energy without entropy = -91.37776760 energy(sigma->0) = -91.36874326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.8177530E-02 (-0.4336678E-02)
number of electron 49.9999976 magnetization
augmentation part 2.0569991 magnetization
Broyden mixing:
rms(total) = 0.29757E-01 rms(broyden)= 0.29745E-01
rms(prec ) = 0.52898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6368
2.4614 2.4614 0.9462 1.1575 1.1575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.66121807
-Hartree energ DENC = -3026.64443802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76188557
PAW double counting = 5951.65595071 -5890.25441279
entropy T*S EENTRO = 0.01379595
eigenvalues EBANDS = -573.18520424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35605356 eV
energy without entropy = -91.36984951 energy(sigma->0) = -91.36065221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4288309E-02 (-0.1130773E-02)
number of electron 49.9999976 magnetization
augmentation part 2.0637462 magnetization
Broyden mixing:
rms(total) = 0.12836E-01 rms(broyden)= 0.12828E-01
rms(prec ) = 0.29219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6530
2.8021 2.0540 1.7882 0.9507 1.1614 1.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.66121807
-Hartree energ DENC = -3027.97337266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68176705
PAW double counting = 5877.59891906 -5816.15221273
entropy T*S EENTRO = 0.01375007
eigenvalues EBANDS = -571.82556192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36034187 eV
energy without entropy = -91.37409194 energy(sigma->0) = -91.36492522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.3258024E-02 (-0.2825309E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0642507 magnetization
Broyden mixing:
rms(total) = 0.10648E-01 rms(broyden)= 0.10647E-01
rms(prec ) = 0.18923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7582
3.5102 2.5403 1.9919 0.9886 0.9886 1.1438 1.1438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.66121807
-Hartree energ DENC = -3031.03218683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77783969
PAW double counting = 5890.16480216 -5828.71425679
entropy T*S EENTRO = 0.01372737
eigenvalues EBANDS = -568.86989477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36359989 eV
energy without entropy = -91.37732726 energy(sigma->0) = -91.36817568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.3688529E-02 (-0.1158903E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0623561 magnetization
Broyden mixing:
rms(total) = 0.42835E-02 rms(broyden)= 0.42815E-02
rms(prec ) = 0.88799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8612
4.4189 2.5571 2.1692 1.4360 0.9519 1.0357 1.1606 1.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.66121807
-Hartree energ DENC = -3032.53270060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78819119
PAW double counting = 5889.49743236 -5828.04707430
entropy T*S EENTRO = 0.01376094
eigenvalues EBANDS = -567.38326727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36728842 eV
energy without entropy = -91.38104936 energy(sigma->0) = -91.37187540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3305605E-02 (-0.6929822E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0614686 magnetization
Broyden mixing:
rms(total) = 0.37508E-02 rms(broyden)= 0.37484E-02
rms(prec ) = 0.59167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8936
5.3959 2.6563 2.2845 1.4515 0.9239 1.1001 1.1001 1.0650 1.0650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.66121807
-Hartree energ DENC = -3033.24734833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79884943
PAW double counting = 5896.86590723 -5835.41766000
entropy T*S EENTRO = 0.01378691
eigenvalues EBANDS = -566.68049854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.37059403 eV
energy without entropy = -91.38438094 energy(sigma->0) = -91.37518967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1283669E-02 (-0.1221366E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0613004 magnetization
Broyden mixing:
rms(total) = 0.31218E-02 rms(broyden)= 0.31215E-02
rms(prec ) = 0.45655E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9958
6.2935 2.8717 2.4010 1.9239 1.1856 1.1856 0.9521 0.9521 1.0961 1.0961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.66121807
-Hartree energ DENC = -3033.36767433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79966574
PAW double counting = 5896.95914884 -5835.51150072
entropy T*S EENTRO = 0.01377226
eigenvalues EBANDS = -566.56165875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.37187770 eV
energy without entropy = -91.38564995 energy(sigma->0) = -91.37646845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.1460729E-02 (-0.3257551E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0624410 magnetization
Broyden mixing:
rms(total) = 0.18169E-02 rms(broyden)= 0.18147E-02
rms(prec ) = 0.25683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0252
6.9075 3.2421 2.5421 2.0396 1.3028 1.1516 1.1516 0.9485 0.9485 1.0213
1.0213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.66121807
-Hartree energ DENC = -3033.24807093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78666821
PAW double counting = 5891.46109558 -5830.01102393
entropy T*S EENTRO = 0.01375793
eigenvalues EBANDS = -566.67213455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.37333843 eV
energy without entropy = -91.38709636 energy(sigma->0) = -91.37792440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3712201E-03 (-0.5201979E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0624661 magnetization
Broyden mixing:
rms(total) = 0.12664E-02 rms(broyden)= 0.12661E-02
rms(prec ) = 0.16362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0539
7.0276 3.5595 2.6505 2.4200 1.6990 0.9250 1.0010 1.0010 1.1104 1.1104
1.0713 1.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.66121807
-Hartree energ DENC = -3033.24815377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78627133
PAW double counting = 5891.56554447 -5830.11575458
entropy T*S EENTRO = 0.01376750
eigenvalues EBANDS = -566.67175386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.37370965 eV
energy without entropy = -91.38747715 energy(sigma->0) = -91.37829881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 578
total energy-change (2. order) :-0.2580644E-03 (-0.4631629E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0622772 magnetization
Broyden mixing:
rms(total) = 0.82573E-03 rms(broyden)= 0.82529E-03
rms(prec ) = 0.99745E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0640
7.3901 4.2165 2.6616 2.4234 1.8221 0.9964 0.9964 1.1591 1.1591 1.0823
1.0823 0.9214 0.9214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.66121807
-Hartree energ DENC = -3033.22547917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78558726
PAW double counting = 5891.66393843 -5830.21423399
entropy T*S EENTRO = 0.01377040
eigenvalues EBANDS = -566.69391992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.37396771 eV
energy without entropy = -91.38773811 energy(sigma->0) = -91.37855784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3689625E-04 (-0.5689136E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0621241 magnetization
Broyden mixing:
rms(total) = 0.43251E-03 rms(broyden)= 0.43235E-03
rms(prec ) = 0.56668E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0393
7.6064 4.3223 2.7158 2.3908 1.8686 1.0805 1.0805 1.1894 1.1894 1.1194
1.1194 0.9587 0.9587 0.9499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.66121807
-Hartree energ DENC = -3033.24246998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78687370
PAW double counting = 5892.73756040 -5831.28829540
entropy T*S EENTRO = 0.01377018
eigenvalues EBANDS = -566.67781277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.37400461 eV
energy without entropy = -91.38777479 energy(sigma->0) = -91.37859467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.2873744E-04 (-0.4520972E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0620830 magnetization
Broyden mixing:
rms(total) = 0.16452E-03 rms(broyden)= 0.16420E-03
rms(prec ) = 0.24024E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0501
7.8257 4.6221 2.6654 2.6654 1.9603 1.7616 1.0731 1.0731 0.9072 0.9398
0.9398 1.1029 1.1029 1.0562 1.0562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.66121807
-Hartree energ DENC = -3033.24368829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78705983
PAW double counting = 5892.71953346 -5831.27034068
entropy T*S EENTRO = 0.01376803
eigenvalues EBANDS = -566.67673496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.37403334 eV
energy without entropy = -91.38780137 energy(sigma->0) = -91.37862269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1669472E-04 (-0.2790732E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0621065 magnetization
Broyden mixing:
rms(total) = 0.19534E-03 rms(broyden)= 0.19528E-03
rms(prec ) = 0.24470E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0408
7.9552 4.7817 2.7688 2.7688 2.1638 1.8491 1.0823 1.0823 1.1218 1.1218
0.9261 0.9261 1.0265 1.0265 1.0260 1.0260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.66121807
-Hartree energ DENC = -3033.23733483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78674652
PAW double counting = 5892.75897428 -5831.30977955
entropy T*S EENTRO = 0.01376704
eigenvalues EBANDS = -566.68279277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.37405004 eV
energy without entropy = -91.38781708 energy(sigma->0) = -91.37863905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.3651761E-05 (-0.6083402E-07)
number of electron 49.9999976 magnetization
augmentation part 2.0621065 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.66121807
-Hartree energ DENC = -3033.23726230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78673932
PAW double counting = 5892.78897132 -5831.33975852
entropy T*S EENTRO = 0.01376731
eigenvalues EBANDS = -566.68288008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.37405369 eV
energy without entropy = -91.38782100 energy(sigma->0) = -91.37864279
--------------------------------------------------------------------------------------------------------
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 -79.6958 2 -79.7152 3 -79.7301 4 -79.7370 5 -93.1431
6 -93.1424 7 -93.1626 8 -93.1466 9 -39.6811 10 -39.6536
11 -39.6891 12 -39.6471 13 -39.7029 14 -39.6901 15 -40.4202
16 -39.6858 17 -39.6592 18 -40.4210
E-fermi : -5.7120 XC(G=0): -2.6037 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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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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
13.682 -16.764 -0.040 -0.019 0.001 0.050 0.024 -0.002
-16.764 20.570 0.050 0.025 -0.002 -0.064 -0.031 0.002
-0.040 0.050 -10.247 0.014 -0.036 12.658 -0.019 0.048
-0.019 0.025 0.014 -10.259 0.068 -0.019 12.673 -0.091
0.001 -0.002 -0.036 0.068 -10.343 0.048 -0.091 12.785
0.050 -0.064 12.658 -0.019 0.048 -15.555 0.025 -0.064
0.024 -0.031 -0.019 12.673 -0.091 0.025 -15.576 0.122
-0.002 0.002 0.048 -0.091 12.785 -0.064 0.122 -15.726
total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.139 0.066 -0.006 0.056 0.027 -0.002
0.576 0.140 0.129 0.062 -0.005 0.026 0.012 -0.001
0.139 0.129 2.261 -0.030 0.071 0.276 -0.020 0.049
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-0.006 -0.005 0.071 -0.131 2.458 0.049 -0.092 0.408
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0.027 0.012 -0.020 0.296 -0.092 -0.006 0.044 -0.026
-0.002 -0.001 0.049 -0.092 0.408 0.014 -0.026 0.076
------------------------ 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 101.08436 1243.07461 -278.49986 -73.56015 -74.74714 -732.99980
Hartree 805.27933 1688.07076 539.88463 -53.14504 -45.02468 -472.71357
E(xc) -204.59020 -203.95324 -204.75414 -0.01920 -0.14345 -0.64959
Local -1486.70355 -3488.68848 -849.28964 126.09948 114.06680 1180.44110
n-local 15.11419 14.02245 15.10865 -0.17627 0.37348 0.85166
augment 7.63803 6.96229 7.94975 0.05959 0.11220 0.79946
Kinetic 751.57074 730.10861 758.96999 0.69647 5.38198 24.14835
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0740367 -2.8699325 -3.0975621 -0.0451196 0.0191894 -0.1223867
in kB -4.9251518 -4.5981408 -4.9628437 -0.0722896 0.0307448 -0.1960852
external PRESSURE = -4.8287121 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
-----------------------------------------------------------------------------------------------
-.352E+02 0.184E+03 0.525E+02 0.358E+02 -.200E+03 -.605E+02 -.574E+00 0.162E+02 0.796E+01 0.751E-04 0.126E-03 0.214E-03
-.122E+03 -.399E+02 0.164E+03 0.125E+03 0.409E+02 -.182E+03 -.289E+01 -.979E+00 0.181E+02 0.144E-03 0.159E-03 -.315E-03
0.772E+02 0.472E+02 -.188E+03 -.736E+02 -.513E+02 0.207E+03 -.363E+01 0.403E+01 -.185E+02 -.706E-05 -.998E-05 0.523E-03
0.939E+02 -.159E+03 0.272E+02 -.107E+03 0.169E+03 -.363E+02 0.127E+02 -.101E+02 0.907E+01 -.162E-04 0.218E-03 0.730E-04
0.108E+03 0.141E+03 -.339E+02 -.111E+03 -.143E+03 0.341E+02 0.244E+01 0.243E+01 -.159E+00 -.544E-03 0.383E-03 0.692E-03
-.166E+03 0.796E+02 0.420E+02 0.169E+03 -.808E+02 -.420E+02 -.334E+01 0.120E+01 -.657E-02 0.429E-03 0.575E-03 -.284E-03
0.113E+03 -.930E+02 -.124E+03 -.115E+03 0.947E+02 0.126E+03 0.181E+01 -.172E+01 -.214E+01 0.155E-03 -.364E-03 0.554E-04
-.797E+02 -.153E+03 0.595E+02 0.814E+02 0.156E+03 -.601E+02 -.179E+01 -.299E+01 0.601E+00 -.434E-04 -.189E-03 -.417E-04
0.599E+01 0.394E+02 -.349E+02 -.577E+01 -.417E+02 0.371E+02 -.220E+00 0.237E+01 -.216E+01 -.478E-04 -.163E-04 0.428E-04
0.457E+02 0.182E+02 0.232E+02 -.482E+02 -.186E+02 -.251E+02 0.251E+01 0.354E+00 0.189E+01 -.430E-04 0.472E-05 0.437E-04
-.285E+02 0.263E+02 0.398E+02 0.296E+02 -.278E+02 -.424E+02 -.109E+01 0.152E+01 0.262E+01 0.406E-04 0.501E-05 -.551E-04
-.460E+02 0.773E+01 -.273E+02 0.482E+02 -.762E+01 0.296E+02 -.216E+01 -.105E+00 -.229E+01 0.432E-04 0.377E-04 0.194E-04
0.512E+02 -.150E+02 -.679E+01 -.544E+02 0.155E+02 0.641E+01 0.313E+01 -.492E+00 0.384E+00 0.478E-05 -.184E-04 0.441E-04
-.407E+01 -.259E+02 -.479E+02 0.518E+01 0.273E+02 0.506E+02 -.111E+01 -.134E+01 -.267E+01 0.848E-07 0.153E-06 0.201E-04
0.461E+01 -.968E+01 0.249E+02 -.337E+01 0.130E+02 -.284E+02 -.124E+01 -.334E+01 0.357E+01 0.226E-04 -.429E-04 0.351E-04
0.922E+00 -.321E+02 0.429E+02 -.158E+01 0.338E+02 -.456E+02 0.656E+00 -.169E+01 0.268E+01 0.167E-04 0.136E-04 -.155E-04
-.393E+02 -.323E+02 -.191E+02 0.415E+02 0.337E+02 0.209E+02 -.218E+01 -.140E+01 -.178E+01 -.292E-04 -.129E-05 -.678E-05
0.162E+02 0.898E+01 -.770E+01 -.174E+02 -.124E+02 0.112E+02 0.125E+01 0.338E+01 -.354E+01 0.468E-04 0.162E-04 -.622E-05
-----------------------------------------------------------------------------------------------
-.425E+01 -.738E+01 -.136E+02 -.142E-13 -.156E-12 -.604E-13 0.424E+01 0.735E+01 0.136E+02 0.247E-03 0.897E-03 0.104E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72636 2.10568 5.00363 0.016067 0.004839 -0.008751
5.65020 4.45611 4.02457 0.001497 -0.004198 -0.000364
3.25525 3.53854 6.76906 0.003121 -0.009300 -0.002821
3.70547 5.80044 5.34821 0.014687 0.004645 -0.015053
3.37786 2.12086 5.94057 -0.007839 0.006001 0.009967
6.04570 2.92266 4.46429 -0.009160 -0.004394 0.002071
2.95107 5.15052 6.65627 -0.005736 0.001368 0.007579
5.10293 5.93323 4.48928 -0.012102 0.000750 0.009629
3.47815 1.02762 6.93994 0.003347 0.000714 0.003188
2.19390 1.95921 5.05181 -0.000825 -0.000992 0.003439
6.55069 2.22075 3.25864 -0.000843 -0.000530 -0.001458
7.06660 2.97535 5.54958 0.000403 -0.000222 -0.000281
1.49244 5.37871 6.47897 -0.000887 -0.002089 -0.001903
3.46811 5.78084 7.90041 -0.002205 0.001361 -0.001640
3.14016 9.27546 4.15386 0.000965 0.003563 -0.000675
4.80497 6.71019 3.26178 0.001727 0.002132 -0.000281
6.13623 6.59404 5.33683 0.000675 -0.002276 0.002090
2.95478 8.77497 4.68288 -0.002893 -0.001373 -0.004737
-----------------------------------------------------------------------------------
total drift: -0.006419 -0.030390 0.003868
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3740536912 eV
energy without entropy= -91.3878210021 energy(sigma->0) = -91.37864279
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.216
2 1.236 2.975 0.005 4.215
3 1.236 2.972 0.005 4.213
4 1.236 2.973 0.005 4.214
5 0.673 0.955 0.305 1.933
6 0.671 0.956 0.306 1.934
7 0.673 0.956 0.306 1.935
8 0.672 0.956 0.306 1.934
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 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.73 1.24 26.13
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 30.321
User time (sec): 29.554
System time (sec): 0.768
Elapsed time (sec): 30.680
Maximum memory used (kb): 886180.
Average memory used (kb): N/A
Minor page faults: 176264
Major page faults: 0
Voluntary context switches: 1504