./iterations/neb0_image06_iter196_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 05:38:14
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 0.475 0.226 0.486- 5 1.64 6 1.64
2 0.571 0.476 0.463- 6 1.63 8 1.63
3 0.304 0.353 0.653- 5 1.64 7 1.64
4 0.330 0.578 0.507- 7 1.66 8 1.70
5 0.332 0.217 0.566- 10 1.48 9 1.48 3 1.64 1 1.64
6 0.608 0.317 0.457- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.286 0.516 0.654- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.485 0.614 0.446- 16 1.48 17 1.50 2 1.63 4 1.70
9 0.336 0.104 0.662- 5 1.48
10 0.224 0.203 0.465- 5 1.48
11 0.657 0.287 0.320- 6 1.49
12 0.712 0.295 0.562- 6 1.49
13 0.145 0.547 0.694- 7 1.50
14 0.379 0.579 0.752- 7 1.49
15 0.390 0.810 0.529- 18 0.76
16 0.469 0.658 0.306- 8 1.48
17 0.584 0.709 0.508- 8 1.50
18 0.323 0.784 0.502- 15 0.76
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)
0.474603710 0.225554050 0.485973750
0.570636070 0.475563100 0.462568850
0.304390650 0.353249050 0.652788270
0.330222680 0.577558300 0.506752360
0.331523040 0.216899230 0.565806760
0.607833990 0.317228030 0.457034400
0.286146550 0.516417370 0.654436730
0.485343040 0.613864850 0.446404490
0.336193500 0.104435720 0.662356290
0.224218710 0.202671110 0.464646130
0.656932830 0.286819290 0.319742160
0.711564660 0.294776230 0.562175770
0.144822230 0.546743550 0.693526960
0.379426610 0.579484060 0.751908380
0.389694500 0.810298490 0.528651040
0.469281120 0.658281950 0.305965640
0.583781200 0.708794780 0.507947820
0.323470850 0.783878700 0.502372260
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)
0.47460371 0.22555405 0.48597375
0.57063607 0.47556310 0.46256885
0.30439065 0.35324905 0.65278827
0.33022268 0.57755830 0.50675236
0.33152304 0.21689923 0.56580676
0.60783399 0.31722803 0.45703440
0.28614655 0.51641737 0.65443673
0.48534304 0.61386485 0.44640449
0.33619350 0.10443572 0.66235629
0.22421871 0.20267111 0.46464613
0.65693283 0.28681929 0.31974216
0.71156466 0.29477623 0.56217577
0.14482223 0.54674355 0.69352696
0.37942661 0.57948406 0.75190838
0.38969450 0.81029849 0.52865104
0.46928112 0.65828195 0.30596564
0.58378120 0.70879478 0.50794782
0.32347085 0.78387870 0.50237226
position of ions in cartesian coordinates (Angst):
4.74603710 2.25554050 4.85973750
5.70636070 4.75563100 4.62568850
3.04390650 3.53249050 6.52788270
3.30222680 5.77558300 5.06752360
3.31523040 2.16899230 5.65806760
6.07833990 3.17228030 4.57034400
2.86146550 5.16417370 6.54436730
4.85343040 6.13864850 4.46404490
3.36193500 1.04435720 6.62356290
2.24218710 2.02671110 4.64646130
6.56932830 2.86819290 3.19742160
7.11564660 2.94776230 5.62175770
1.44822230 5.46743550 6.93526960
3.79426610 5.79484060 7.51908380
3.89694500 8.10298490 5.28651040
4.69281120 6.58281950 3.05965640
5.83781200 7.08794780 5.07947820
3.23470850 7.83878700 5.02372260
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3711878E+03 (-0.1434880E+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 = 1151.32347379
-Hartree energ DENC = -2942.32049925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44734797
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00806742
eigenvalues EBANDS = -270.97925547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.18781760 eV
energy without entropy = 371.19588503 energy(sigma->0) = 371.19050674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3666324E+03 (-0.3545809E+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 = 1151.32347379
-Hartree energ DENC = -2942.32049925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44734797
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00417616
eigenvalues EBANDS = -637.62384949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.55546716 eV
energy without entropy = 4.55129100 energy(sigma->0) = 4.55407511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1003310E+03 (-0.9999649E+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 = 1151.32347379
-Hartree energ DENC = -2942.32049925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44734797
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01637782
eigenvalues EBANDS = -737.96701053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.77549221 eV
energy without entropy = -95.79187003 energy(sigma->0) = -95.78095149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4694908E+01 (-0.4680869E+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 = 1151.32347379
-Hartree energ DENC = -2942.32049925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44734797
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02357450
eigenvalues EBANDS = -742.66911485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.47039985 eV
energy without entropy = -100.49397435 energy(sigma->0) = -100.47825802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9529102E-01 (-0.9523574E-01)
number of electron 49.9999888 magnetization
augmentation part 2.6964174 magnetization
Broyden mixing:
rms(total) = 0.22606E+01 rms(broyden)= 0.22597E+01
rms(prec ) = 0.27624E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.32347379
-Hartree energ DENC = -2942.32049925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44734797
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02318558
eigenvalues EBANDS = -742.76401695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.56569087 eV
energy without entropy = -100.58887645 energy(sigma->0) = -100.57341940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8593527E+01 (-0.3063015E+01)
number of electron 49.9999904 magnetization
augmentation part 2.1315861 magnetization
Broyden mixing:
rms(total) = 0.11813E+01 rms(broyden)= 0.11809E+01
rms(prec ) = 0.13130E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1924
1.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.32347379
-Hartree energ DENC = -3044.20679797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.17508484
PAW double counting = 3143.23796296 -3081.61343625
entropy T*S EENTRO = 0.02103454
eigenvalues EBANDS = -637.54463651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.97216339 eV
energy without entropy = -91.99319793 energy(sigma->0) = -91.97917490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8307376E+00 (-0.1775278E+00)
number of electron 49.9999906 magnetization
augmentation part 2.0403060 magnetization
Broyden mixing:
rms(total) = 0.48047E+00 rms(broyden)= 0.48040E+00
rms(prec ) = 0.58560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2699
1.1270 1.4127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.32347379
-Hartree energ DENC = -3071.35006665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.31523616
PAW double counting = 4842.80806388 -4781.31068604
entropy T*S EENTRO = 0.01821955
eigenvalues EBANDS = -611.58081764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14142576 eV
energy without entropy = -91.15964531 energy(sigma->0) = -91.14749894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3774569E+00 (-0.5456948E-01)
number of electron 49.9999905 magnetization
augmentation part 2.0627118 magnetization
Broyden mixing:
rms(total) = 0.16654E+00 rms(broyden)= 0.16653E+00
rms(prec ) = 0.22819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.1893 1.1083 1.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.32347379
-Hartree energ DENC = -3086.84907249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.54842868
PAW double counting = 5573.74075896 -5512.24444654
entropy T*S EENTRO = 0.01580502
eigenvalues EBANDS = -596.93406748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76396886 eV
energy without entropy = -90.77977388 energy(sigma->0) = -90.76923720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9094421E-01 (-0.1298324E-01)
number of electron 49.9999905 magnetization
augmentation part 2.0634768 magnetization
Broyden mixing:
rms(total) = 0.42265E-01 rms(broyden)= 0.42242E-01
rms(prec ) = 0.87297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5366
2.3905 1.0890 1.0890 1.5779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.32347379
-Hartree energ DENC = -3103.36984110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56661870
PAW double counting = 5878.38326001 -5816.94431692
entropy T*S EENTRO = 0.01514910
eigenvalues EBANDS = -581.28251941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67302464 eV
energy without entropy = -90.68817374 energy(sigma->0) = -90.67807434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1026827E-01 (-0.3785864E-02)
number of electron 49.9999905 magnetization
augmentation part 2.0548407 magnetization
Broyden mixing:
rms(total) = 0.28646E-01 rms(broyden)= 0.28636E-01
rms(prec ) = 0.54328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6580
2.5130 2.5130 0.9591 1.1525 1.1525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.32347379
-Hartree energ DENC = -3112.59144053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92259131
PAW double counting = 5892.42103085 -5830.99268327
entropy T*S EENTRO = 0.01527342
eigenvalues EBANDS = -572.39615315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66275638 eV
energy without entropy = -90.67802980 energy(sigma->0) = -90.66784752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.4278311E-02 (-0.1007029E-02)
number of electron 49.9999905 magnetization
augmentation part 2.0608576 magnetization
Broyden mixing:
rms(total) = 0.15065E-01 rms(broyden)= 0.15057E-01
rms(prec ) = 0.30713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5967
2.6982 2.0666 1.5140 0.9782 1.1615 1.1615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.32347379
-Hartree energ DENC = -3115.19777459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88126724
PAW double counting = 5810.68488026 -5749.21282402
entropy T*S EENTRO = 0.01536367
eigenvalues EBANDS = -569.79657223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66703469 eV
energy without entropy = -90.68239836 energy(sigma->0) = -90.67215591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2448384E-02 (-0.2143229E-03)
number of electron 49.9999905 magnetization
augmentation part 2.0591793 magnetization
Broyden mixing:
rms(total) = 0.86646E-02 rms(broyden)= 0.86633E-02
rms(prec ) = 0.19772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7843
3.6500 2.5627 1.9954 0.9764 1.0499 1.1277 1.1277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.32347379
-Hartree energ DENC = -3117.79630345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97697359
PAW double counting = 5833.70533625 -5772.23576432
entropy T*S EENTRO = 0.01523286
eigenvalues EBANDS = -567.29358300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66948307 eV
energy without entropy = -90.68471593 energy(sigma->0) = -90.67456069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4344178E-02 (-0.1912759E-03)
number of electron 49.9999905 magnetization
augmentation part 2.0591405 magnetization
Broyden mixing:
rms(total) = 0.63316E-02 rms(broyden)= 0.63294E-02
rms(prec ) = 0.10908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6949
3.6098 2.3251 2.3251 0.9375 1.1142 1.1142 1.0667 1.0667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.32347379
-Hartree energ DENC = -3119.69486529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98345367
PAW double counting = 5824.51886983 -5763.04013183
entropy T*S EENTRO = 0.01516572
eigenvalues EBANDS = -565.41494434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67382725 eV
energy without entropy = -90.68899297 energy(sigma->0) = -90.67888249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2448975E-02 (-0.5655007E-04)
number of electron 49.9999905 magnetization
augmentation part 2.0588547 magnetization
Broyden mixing:
rms(total) = 0.30623E-02 rms(broyden)= 0.30602E-02
rms(prec ) = 0.65955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8484
5.1018 2.6234 2.2973 0.9153 1.1793 1.1475 1.1475 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.32347379
-Hartree energ DENC = -3120.17939908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99332232
PAW double counting = 5830.04832062 -5768.57220903
entropy T*S EENTRO = 0.01530124
eigenvalues EBANDS = -564.94023729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67627623 eV
energy without entropy = -90.69157747 energy(sigma->0) = -90.68137664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.2665199E-02 (-0.4334203E-04)
number of electron 49.9999905 magnetization
augmentation part 2.0581741 magnetization
Broyden mixing:
rms(total) = 0.34799E-02 rms(broyden)= 0.34784E-02
rms(prec ) = 0.51803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8813
5.8770 2.7554 2.3249 1.8111 1.1038 1.1038 0.9467 0.9467 0.9717 0.9717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.32347379
-Hartree energ DENC = -3120.62630553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99714988
PAW double counting = 5833.67141511 -5772.19774340
entropy T*S EENTRO = 0.01533809
eigenvalues EBANDS = -564.49742055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67894142 eV
energy without entropy = -90.69427952 energy(sigma->0) = -90.68405412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.1210266E-02 (-0.1350173E-04)
number of electron 49.9999905 magnetization
augmentation part 2.0582725 magnetization
Broyden mixing:
rms(total) = 0.17062E-02 rms(broyden)= 0.17058E-02
rms(prec ) = 0.27420E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0281
6.9042 3.2657 2.5683 1.9711 1.0658 1.0658 1.2924 1.1523 1.1523 0.9207
0.9500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.32347379
-Hartree energ DENC = -3120.63426684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99166314
PAW double counting = 5832.80569132 -5771.33159276
entropy T*S EENTRO = 0.01528753
eigenvalues EBANDS = -564.48555906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68015169 eV
energy without entropy = -90.69543922 energy(sigma->0) = -90.68524753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.9132104E-03 (-0.2073014E-04)
number of electron 49.9999905 magnetization
augmentation part 2.0588699 magnetization
Broyden mixing:
rms(total) = 0.18044E-02 rms(broyden)= 0.18030E-02
rms(prec ) = 0.23393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0126
7.1195 3.5410 2.5713 2.1326 1.5999 1.0242 1.0242 1.1360 1.1360 0.9203
0.9730 0.9730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.32347379
-Hartree energ DENC = -3120.51912781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98422908
PAW double counting = 5831.00122934 -5769.52560345
entropy T*S EENTRO = 0.01524560
eigenvalues EBANDS = -564.59566265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68106490 eV
energy without entropy = -90.69631050 energy(sigma->0) = -90.68614677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2141089E-03 (-0.3721342E-05)
number of electron 49.9999905 magnetization
augmentation part 2.0585819 magnetization
Broyden mixing:
rms(total) = 0.89648E-03 rms(broyden)= 0.89620E-03
rms(prec ) = 0.11478E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9903
7.2969 3.8765 2.4846 2.4846 1.6903 1.0908 1.0908 1.1244 1.1244 1.0240
1.0240 0.9185 0.6440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.32347379
-Hartree energ DENC = -3120.52629686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98486620
PAW double counting = 5830.53744061 -5769.06211203
entropy T*S EENTRO = 0.01528270
eigenvalues EBANDS = -564.58908461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68127901 eV
energy without entropy = -90.69656171 energy(sigma->0) = -90.68637324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 533
total energy-change (2. order) :-0.8294891E-04 (-0.2399916E-05)
number of electron 49.9999905 magnetization
augmentation part 2.0585491 magnetization
Broyden mixing:
rms(total) = 0.52701E-03 rms(broyden)= 0.52630E-03
rms(prec ) = 0.70130E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9722
7.5056 4.1072 2.5403 2.4458 1.8218 1.1395 1.1395 1.0109 1.0109 0.9063
1.0405 1.0405 0.9508 0.9508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.32347379
-Hartree energ DENC = -3120.50557964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98381546
PAW double counting = 5830.14785108 -5768.67226640
entropy T*S EENTRO = 0.01529577
eigenvalues EBANDS = -564.60910321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68136196 eV
energy without entropy = -90.69665773 energy(sigma->0) = -90.68646055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.3877502E-04 (-0.5209322E-06)
number of electron 49.9999905 magnetization
augmentation part 2.0585381 magnetization
Broyden mixing:
rms(total) = 0.31709E-03 rms(broyden)= 0.31698E-03
rms(prec ) = 0.43540E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0058
7.7523 4.5688 2.6815 2.6815 1.8036 1.4443 1.0853 1.0853 1.1460 1.1460
0.9846 0.9170 0.9170 0.9366 0.9366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.32347379
-Hartree energ DENC = -3120.50464078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98418290
PAW double counting = 5830.55069882 -5769.07526583
entropy T*S EENTRO = 0.01528387
eigenvalues EBANDS = -564.61028469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68140073 eV
energy without entropy = -90.69668460 energy(sigma->0) = -90.68649536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.3153372E-04 (-0.6871419E-06)
number of electron 49.9999905 magnetization
augmentation part 2.0585861 magnetization
Broyden mixing:
rms(total) = 0.25667E-03 rms(broyden)= 0.25635E-03
rms(prec ) = 0.33343E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9779
7.8360 4.7463 2.8765 2.4665 1.8699 1.6930 0.9967 0.9967 1.0822 1.0822
1.1462 1.1462 0.9998 0.9998 0.9092 0.7998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.32347379
-Hartree energ DENC = -3120.49632731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98377819
PAW double counting = 5830.39838052 -5768.92281088
entropy T*S EENTRO = 0.01527037
eigenvalues EBANDS = -564.61834814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68143227 eV
energy without entropy = -90.69670264 energy(sigma->0) = -90.68652239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6237839E-05 (-0.1238294E-06)
number of electron 49.9999905 magnetization
augmentation part 2.0585861 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.32347379
-Hartree energ DENC = -3120.50575177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98427348
PAW double counting = 5830.63394491 -5769.15842243
entropy T*S EENTRO = 0.01527506
eigenvalues EBANDS = -564.60938274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68143851 eV
energy without entropy = -90.69671356 energy(sigma->0) = -90.68653019
--------------------------------------------------------------------------------------------------------
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 -79.6577 2 -79.6303 3 -79.6658 4 -79.5524 5 -93.0902
6 -93.0751 7 -93.1516 8 -93.2766 9 -39.6784 10 -39.6466
11 -39.6022 12 -39.6044 13 -39.7763 14 -39.6116 15 -40.7065
16 -39.7773 17 -39.6647 18 -40.8099
E-fermi : -5.6724 XC(G=0): -2.5621 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2760 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.675 -16.755 -0.038 -0.025 0.004 0.048 0.031 -0.005
-16.755 20.559 0.049 0.032 -0.006 -0.061 -0.040 0.007
-0.038 0.049 -10.244 0.010 -0.045 12.654 -0.013 0.061
-0.025 0.032 0.010 -10.236 0.053 -0.013 12.643 -0.070
0.004 -0.006 -0.045 0.053 -10.345 0.061 -0.070 12.788
0.048 -0.061 12.654 -0.013 0.061 -15.549 0.018 -0.082
0.031 -0.040 -0.013 12.643 -0.070 0.018 -15.534 0.095
-0.005 0.007 0.061 -0.070 12.788 -0.082 0.095 -15.729
total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.138 0.085 -0.018 0.056 0.034 -0.007
0.576 0.141 0.125 0.080 -0.014 0.025 0.016 -0.003
0.138 0.125 2.277 -0.026 0.090 0.284 -0.015 0.062
0.085 0.080 -0.026 2.275 -0.102 -0.015 0.276 -0.072
-0.018 -0.014 0.090 -0.102 2.477 0.062 -0.072 0.422
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-0.007 -0.003 0.062 -0.072 0.422 0.018 -0.020 0.080
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 359.67112 1316.49807 -524.84786 -76.65779 -83.05110 -610.28658
Hartree 1010.42194 1746.62318 363.46775 -56.84432 -59.27499 -407.53466
E(xc) -204.40872 -203.92547 -205.09504 -0.08408 0.03878 -0.44000
Local -1942.85858 -3622.16493 -432.59663 132.69537 142.34809 1002.66169
n-local 15.11185 13.88594 14.87128 1.13851 -1.22264 0.09447
augment 7.32786 7.05944 8.08148 -0.11235 0.13358 0.52343
Kinetic 741.81311 735.28892 765.69004 -1.75708 1.66857 15.78953
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.3883689 0.7982029 -2.8959158 -1.6217349 0.6403002 0.8078694
in kB -8.6331225 1.2788625 -4.6397707 -2.5983069 1.0258744 1.2943500
external PRESSURE = -3.9980102 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
-----------------------------------------------------------------------------------------------
-.473E+02 0.191E+03 0.773E+02 0.491E+02 -.207E+03 -.875E+02 -.165E+01 0.156E+02 0.102E+02 -.279E-04 -.585E-03 -.201E-03
-.177E+03 -.619E+02 0.480E+02 0.188E+03 0.667E+02 -.431E+02 -.101E+02 -.493E+01 -.508E+01 0.171E-03 0.341E-03 0.840E-04
0.108E+03 0.671E+02 -.179E+03 -.109E+03 -.724E+02 0.195E+03 0.167E+01 0.546E+01 -.163E+02 -.931E-04 0.104E-03 0.358E-04
0.150E+03 -.119E+03 0.866E+02 -.168E+03 0.124E+03 -.104E+03 0.183E+02 -.473E+01 0.174E+02 0.396E-03 0.213E-03 0.421E-03
0.106E+03 0.154E+03 -.112E+02 -.108E+03 -.156E+03 0.110E+02 0.228E+01 0.228E+01 0.243E+00 0.160E-03 -.726E-03 -.362E-03
-.173E+03 0.796E+02 0.497E+02 0.176E+03 -.797E+02 -.506E+02 -.272E+01 0.820E-01 0.791E+00 -.203E-03 0.409E-03 -.340E-04
0.999E+02 -.890E+02 -.144E+03 -.993E+02 0.911E+02 0.147E+03 -.350E+00 -.218E+01 -.260E+01 -.140E-03 0.687E-03 0.517E-03
-.546E+02 -.156E+03 0.810E+02 0.590E+02 0.158E+03 -.840E+02 -.478E+01 -.187E+01 0.318E+01 0.551E-03 -.163E-03 -.621E-04
0.778E+01 0.406E+02 -.319E+02 -.768E+01 -.431E+02 0.339E+02 -.105E+00 0.243E+01 -.211E+01 -.550E-05 -.132E-03 0.200E-04
0.423E+02 0.202E+02 0.303E+02 -.447E+02 -.206E+02 -.326E+02 0.232E+01 0.289E+00 0.220E+01 -.753E-05 -.645E-04 -.297E-04
-.288E+02 0.162E+02 0.455E+02 0.298E+02 -.169E+02 -.484E+02 -.104E+01 0.616E+00 0.293E+01 0.245E-04 -.177E-04 -.813E-04
-.446E+02 0.144E+02 -.265E+02 0.467E+02 -.150E+02 0.286E+02 -.219E+01 0.436E+00 -.222E+01 0.312E-04 0.228E-04 0.432E-04
0.467E+02 -.161E+02 -.232E+02 -.495E+02 0.167E+02 0.237E+02 0.295E+01 -.613E+00 -.887E+00 -.144E-04 0.467E-04 0.101E-03
-.155E+02 -.255E+02 -.485E+02 0.174E+02 0.267E+02 0.508E+02 -.196E+01 -.136E+01 -.205E+01 -.746E-05 0.865E-04 0.696E-04
-.132E+02 -.343E+02 -.105E+02 0.172E+02 0.367E+02 0.122E+02 -.423E+01 -.182E+01 -.181E+01 0.206E-04 0.787E-04 0.266E-04
-.168E+01 -.243E+02 0.503E+02 0.115E+01 0.252E+02 -.534E+02 0.296E+00 -.100E+01 0.305E+01 0.483E-04 0.611E-04 -.546E-04
-.360E+02 -.383E+02 -.107E+02 0.376E+02 0.403E+02 0.122E+02 -.217E+01 -.188E+01 -.117E+01 -.432E-04 0.296E-04 -.150E-04
0.309E+02 -.270E+02 0.940E+01 -.352E+02 0.258E+02 -.110E+02 0.445E+01 0.174E+01 0.166E+01 0.521E-04 0.105E-03 0.359E-04
-----------------------------------------------------------------------------------------------
-.987E+00 -.855E+01 -.746E+01 -.782E-13 0.355E-13 0.870E-13 0.989E+00 0.854E+01 0.746E+01 0.913E-03 0.495E-03 0.515E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74604 2.25554 4.85974 0.146726 -0.097167 -0.010294
5.70636 4.75563 4.62569 0.110055 -0.083814 -0.175744
3.04391 3.53249 6.52788 -0.078333 0.117602 0.236188
3.30223 5.77558 5.06752 0.725004 -0.111756 -0.188139
3.31523 2.16899 5.65807 0.032451 0.103991 0.030865
6.07834 3.17228 4.57034 0.064540 -0.063305 -0.076033
2.86147 5.16417 6.54437 0.204639 -0.044744 -0.001940
4.85343 6.13865 4.46404 -0.317036 -0.425119 0.152749
3.36194 1.04436 6.62356 -0.007307 -0.076656 -0.012129
2.24219 2.02671 4.64646 -0.088630 -0.099570 -0.069007
6.56933 2.86819 3.19742 0.013523 -0.126574 0.069576
7.11565 2.94776 5.62176 -0.083824 -0.110935 -0.087768
1.44822 5.46744 6.93527 0.140111 0.029906 -0.326002
3.79427 5.79484 7.51908 0.011038 -0.147046 0.178887
3.89694 8.10298 5.28651 -0.265872 0.574292 -0.072492
4.69281 6.58282 3.05966 -0.232381 -0.124252 -0.089997
5.83781 7.08795 5.07948 -0.581311 0.119899 0.358185
3.23471 7.83879 5.02372 0.206608 0.565247 0.083096
-----------------------------------------------------------------------------------
total drift: 0.002560 -0.009510 0.003128
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.6814385055 eV
energy without entropy= -90.6967135622 energy(sigma->0) = -90.68653019
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.976 0.005 4.217
2 1.233 2.993 0.004 4.230
3 1.234 2.979 0.005 4.218
4 1.243 2.940 0.006 4.189
5 0.673 0.960 0.310 1.943
6 0.671 0.959 0.314 1.944
7 0.672 0.954 0.300 1.925
8 0.671 0.932 0.288 1.892
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.153 0.001 0.000 0.153
15 0.159 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.151
18 0.154 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.70 1.23 26.09
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): 160.181
User time (sec): 159.333
System time (sec): 0.848
Elapsed time (sec): 160.729
Maximum memory used (kb): 883836.
Average memory used (kb): N/A
Minor page faults: 180701
Major page faults: 0
Voluntary context switches: 5093