iterations/neb0_image04_iter183_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 05:01:34
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 0.466 0.252 0.488- 6 1.64 5 1.64
2 0.542 0.499 0.414- 6 1.63 8 1.64
3 0.295 0.350 0.677- 5 1.64 7 1.64
4 0.289 0.590 0.567- 18 0.97 7 1.65
5 0.326 0.230 0.571- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.592 0.346 0.443- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.255 0.507 0.705- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.560 0.661 0.399- 15 1.49 17 1.49 16 1.50 2 1.64
9 0.339 0.105 0.651- 5 1.49
10 0.215 0.219 0.472- 5 1.49
11 0.648 0.291 0.317- 6 1.49
12 0.692 0.345 0.554- 6 1.49
13 0.112 0.517 0.741- 7 1.49
14 0.341 0.555 0.817- 7 1.49
15 0.431 0.733 0.419- 8 1.49
16 0.609 0.691 0.261- 8 1.50
17 0.658 0.712 0.500- 8 1.49
18 0.239 0.667 0.536- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.466309890 0.252095100 0.488284020
0.542162300 0.498723050 0.414365840
0.295349720 0.350433900 0.677052460
0.289118190 0.590427870 0.566855100
0.326155550 0.229830480 0.570601920
0.592320950 0.346167590 0.442832380
0.255453480 0.507358560 0.705454100
0.559967620 0.661448660 0.398859040
0.339215840 0.105493150 0.651331640
0.214976140 0.219401520 0.471617790
0.647962210 0.290783990 0.316637090
0.691783190 0.344892030 0.553520860
0.111589370 0.517394250 0.741315270
0.340838710 0.555238780 0.817262260
0.431213920 0.733087380 0.418736060
0.608855400 0.691449700 0.260626280
0.657760870 0.711509760 0.500175650
0.239052690 0.666782080 0.535530320
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)
0.46630989 0.25209510 0.48828402
0.54216230 0.49872305 0.41436584
0.29534972 0.35043390 0.67705246
0.28911819 0.59042787 0.56685510
0.32615555 0.22983048 0.57060192
0.59232095 0.34616759 0.44283238
0.25545348 0.50735856 0.70545410
0.55996762 0.66144866 0.39885904
0.33921584 0.10549315 0.65133164
0.21497614 0.21940152 0.47161779
0.64796221 0.29078399 0.31663709
0.69178319 0.34489203 0.55352086
0.11158937 0.51739425 0.74131527
0.34083871 0.55523878 0.81726226
0.43121392 0.73308738 0.41873606
0.60885540 0.69144970 0.26062628
0.65776087 0.71150976 0.50017565
0.23905269 0.66678208 0.53553032
position of ions in cartesian coordinates (Angst):
4.66309890 2.52095100 4.88284020
5.42162300 4.98723050 4.14365840
2.95349720 3.50433900 6.77052460
2.89118190 5.90427870 5.66855100
3.26155550 2.29830480 5.70601920
5.92320950 3.46167590 4.42832380
2.55453480 5.07358560 7.05454100
5.59967620 6.61448660 3.98859040
3.39215840 1.05493150 6.51331640
2.14976140 2.19401520 4.71617790
6.47962210 2.90783990 3.16637090
6.91783190 3.44892030 5.53520860
1.11589370 5.17394250 7.41315270
3.40838710 5.55238780 8.17262260
4.31213920 7.33087380 4.18736060
6.08855400 6.91449700 2.60626280
6.57760870 7.11509760 5.00175650
2.39052690 6.66782080 5.35530320
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1346
Maximum index for augmentation-charges 4063 (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) : 0.3635275E+03 (-0.1435760E+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 = 942.16943551
-Hartree energ DENC = -2735.30043889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92601869
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00311159
eigenvalues EBANDS = -275.99543337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.52751152 eV
energy without entropy = 363.52439993 energy(sigma->0) = 363.52647432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3625934E+03 (-0.3497530E+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 = 942.16943551
-Hartree energ DENC = -2735.30043889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92601869
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00332325
eigenvalues EBANDS = -638.58905905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.93409750 eV
energy without entropy = 0.93077426 energy(sigma->0) = 0.93298975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9692136E+02 (-0.9662241E+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 = 942.16943551
-Hartree energ DENC = -2735.30043889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92601869
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02287696
eigenvalues EBANDS = -735.52997435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.98726408 eV
energy without entropy = -96.01014104 energy(sigma->0) = -95.99488973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4279277E+01 (-0.4269211E+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 = 942.16943551
-Hartree energ DENC = -2735.30043889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92601869
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02862280
eigenvalues EBANDS = -739.81499708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26654097 eV
energy without entropy = -100.29516378 energy(sigma->0) = -100.27608191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8147686E-01 (-0.8144433E-01)
number of electron 50.0000033 magnetization
augmentation part 2.6869731 magnetization
Broyden mixing:
rms(total) = 0.22349E+01 rms(broyden)= 0.22339E+01
rms(prec ) = 0.27485E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.16943551
-Hartree energ DENC = -2735.30043889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92601869
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02832844
eigenvalues EBANDS = -739.89617958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34801784 eV
energy without entropy = -100.37634628 energy(sigma->0) = -100.35746065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) : 0.8711925E+01 (-0.3102216E+01)
number of electron 50.0000030 magnetization
augmentation part 2.1237926 magnetization
Broyden mixing:
rms(total) = 0.11655E+01 rms(broyden)= 0.11652E+01
rms(prec ) = 0.13030E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1738
1.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.16943551
-Hartree energ DENC = -2839.58724933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67433436
PAW double counting = 3116.96003403 -3055.40033313
entropy T*S EENTRO = 0.02606584
eigenvalues EBANDS = -632.11353167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.63609320 eV
energy without entropy = -91.66215904 energy(sigma->0) = -91.64478181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8649430E+00 (-0.1783024E+00)
number of electron 50.0000030 magnetization
augmentation part 2.0393806 magnetization
Broyden mixing:
rms(total) = 0.48254E+00 rms(broyden)= 0.48248E+00
rms(prec ) = 0.59281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
1.1312 1.4156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.16943551
-Hartree energ DENC = -2866.75976101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.79306553
PAW double counting = 4747.38069190 -4685.94764449
entropy T*S EENTRO = 0.02654661
eigenvalues EBANDS = -606.06863544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77115020 eV
energy without entropy = -90.79769681 energy(sigma->0) = -90.77999907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4088992E+00 (-0.5647848E-01)
number of electron 50.0000029 magnetization
augmentation part 2.0597815 magnetization
Broyden mixing:
rms(total) = 0.16553E+00 rms(broyden)= 0.16550E+00
rms(prec ) = 0.23263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4564
2.1720 1.0986 1.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.16943551
-Hartree energ DENC = -2883.05501538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08561113
PAW double counting = 5487.83099816 -5426.41419429
entropy T*S EENTRO = 0.02529901
eigenvalues EBANDS = -590.63953630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36225096 eV
energy without entropy = -90.38754997 energy(sigma->0) = -90.37068396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9379316E-01 (-0.1247814E-01)
number of electron 50.0000029 magnetization
augmentation part 2.0640099 magnetization
Broyden mixing:
rms(total) = 0.48083E-01 rms(broyden)= 0.48036E-01
rms(prec ) = 0.97462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3727
2.2776 1.1408 1.1408 0.9313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.16943551
-Hartree energ DENC = -2898.77817330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06027088
PAW double counting = 5781.23351159 -5719.86813574
entropy T*S EENTRO = 0.02688426
eigenvalues EBANDS = -575.74740220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26845781 eV
energy without entropy = -90.29534206 energy(sigma->0) = -90.27741922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9725987E-02 (-0.3131708E-02)
number of electron 50.0000029 magnetization
augmentation part 2.0574111 magnetization
Broyden mixing:
rms(total) = 0.33428E-01 rms(broyden)= 0.33419E-01
rms(prec ) = 0.68779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3703
2.2283 1.6328 1.0619 1.0619 0.8664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.16943551
-Hartree energ DENC = -2904.69561648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31995984
PAW double counting = 5812.98282275 -5751.62932482
entropy T*S EENTRO = 0.02615167
eigenvalues EBANDS = -570.06731148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25873182 eV
energy without entropy = -90.28488349 energy(sigma->0) = -90.26744904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2099393E-02 (-0.1129254E-02)
number of electron 50.0000028 magnetization
augmentation part 2.0561657 magnetization
Broyden mixing:
rms(total) = 0.23685E-01 rms(broyden)= 0.23644E-01
rms(prec ) = 0.50275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4203
2.3693 2.3693 1.0574 1.0574 0.8340 0.8340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.16943551
-Hartree energ DENC = -2908.73401768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41472998
PAW double counting = 5789.80372859 -5728.42866465
entropy T*S EENTRO = 0.02508847
eigenvalues EBANDS = -566.14628264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26083121 eV
energy without entropy = -90.28591969 energy(sigma->0) = -90.26919404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1828076E-02 (-0.3145399E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0556729 magnetization
Broyden mixing:
rms(total) = 0.11631E-01 rms(broyden)= 0.11594E-01
rms(prec ) = 0.28195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4581
2.6259 2.6259 1.1839 1.1839 0.9850 0.8012 0.8012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.16943551
-Hartree energ DENC = -2911.98774861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50431111
PAW double counting = 5778.33727120 -5716.95080134
entropy T*S EENTRO = 0.02613865
eigenvalues EBANDS = -562.99641699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26265929 eV
energy without entropy = -90.28879794 energy(sigma->0) = -90.27137217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.4314693E-02 (-0.2936787E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0578614 magnetization
Broyden mixing:
rms(total) = 0.95892E-02 rms(broyden)= 0.95865E-02
rms(prec ) = 0.18598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5168
3.0767 2.5014 1.7787 1.1353 1.1353 0.9397 0.7834 0.7834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.16943551
-Hartree energ DENC = -2913.45428316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49990117
PAW double counting = 5757.53990521 -5696.13426038
entropy T*S EENTRO = 0.02568251
eigenvalues EBANDS = -561.54850604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26697398 eV
energy without entropy = -90.29265649 energy(sigma->0) = -90.27553482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3757602E-02 (-0.9952442E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0569269 magnetization
Broyden mixing:
rms(total) = 0.37786E-02 rms(broyden)= 0.37746E-02
rms(prec ) = 0.93679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7033
4.6567 2.6388 2.1846 1.1412 1.1412 1.0752 0.9471 0.7726 0.7726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.16943551
-Hartree energ DENC = -2915.05817686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53832416
PAW double counting = 5761.01397163 -5699.61006787
entropy T*S EENTRO = 0.02585609
eigenvalues EBANDS = -559.98522544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27073158 eV
energy without entropy = -90.29658767 energy(sigma->0) = -90.27935028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2806243E-02 (-0.5117436E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0561188 magnetization
Broyden mixing:
rms(total) = 0.32631E-02 rms(broyden)= 0.32617E-02
rms(prec ) = 0.60089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7027
4.9515 2.6404 2.3302 1.1222 1.1222 1.1812 1.1812 0.9482 0.7752 0.7752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.16943551
-Hartree energ DENC = -2915.64512982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53675484
PAW double counting = 5758.36094483 -5696.95728668
entropy T*S EENTRO = 0.02576411
eigenvalues EBANDS = -559.39917181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27353783 eV
energy without entropy = -90.29930194 energy(sigma->0) = -90.28212586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.2179545E-02 (-0.3072188E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0567249 magnetization
Broyden mixing:
rms(total) = 0.21493E-02 rms(broyden)= 0.21465E-02
rms(prec ) = 0.38570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8310
6.1259 2.9076 2.4402 1.9316 1.1286 1.1286 0.7794 0.7794 1.0047 1.0047
0.9098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.16943551
-Hartree energ DENC = -2915.74300244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53145631
PAW double counting = 5758.44268727 -5697.03835957
entropy T*S EENTRO = 0.02588594
eigenvalues EBANDS = -559.29897157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27571737 eV
energy without entropy = -90.30160331 energy(sigma->0) = -90.28434602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9564650E-03 (-0.1232744E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0568602 magnetization
Broyden mixing:
rms(total) = 0.19875E-02 rms(broyden)= 0.19867E-02
rms(prec ) = 0.27911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7622
6.1375 2.8635 2.4225 2.0486 1.1300 1.1300 1.0215 1.0215 0.7795 0.7795
0.9059 0.9059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.16943551
-Hartree energ DENC = -2915.70630019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52480009
PAW double counting = 5757.90047807 -5696.49647883
entropy T*S EENTRO = 0.02580062
eigenvalues EBANDS = -559.32956031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27667384 eV
energy without entropy = -90.30247446 energy(sigma->0) = -90.28527404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3993163E-03 (-0.1274034E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0565460 magnetization
Broyden mixing:
rms(total) = 0.11491E-02 rms(broyden)= 0.11472E-02
rms(prec ) = 0.16750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8534
6.8758 3.5583 2.3939 2.3939 1.1015 1.1015 0.7810 0.7810 1.1492 1.1492
1.1014 0.8535 0.8535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.16943551
-Hartree energ DENC = -2915.73919747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52596614
PAW double counting = 5759.68527165 -5698.28168948
entropy T*S EENTRO = 0.02578573
eigenvalues EBANDS = -559.29779644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27707315 eV
energy without entropy = -90.30285889 energy(sigma->0) = -90.28566840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.2030211E-03 (-0.3061689E-05)
number of electron 50.0000029 magnetization
augmentation part 2.0565214 magnetization
Broyden mixing:
rms(total) = 0.11933E-02 rms(broyden)= 0.11931E-02
rms(prec ) = 0.15546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8491
7.1131 3.9436 2.5688 2.3917 1.5833 1.1120 1.1120 1.0212 1.0212 0.9010
0.7776 0.7776 0.7823 0.7823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.16943551
-Hartree energ DENC = -2915.71833222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52449538
PAW double counting = 5759.93155505 -5698.52768963
entropy T*S EENTRO = 0.02578818
eigenvalues EBANDS = -559.31767964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27727617 eV
energy without entropy = -90.30306435 energy(sigma->0) = -90.28587223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7047693E-04 (-0.7849786E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0565124 magnetization
Broyden mixing:
rms(total) = 0.77626E-03 rms(broyden)= 0.77622E-03
rms(prec ) = 0.10091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9393
7.4948 4.4021 2.5989 2.5989 1.8018 1.5300 1.0318 1.0318 1.1240 1.1240
0.7792 0.7792 0.9354 0.9354 0.9232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.16943551
-Hartree energ DENC = -2915.72020498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52490355
PAW double counting = 5759.89203170 -5698.48808654
entropy T*S EENTRO = 0.02578931
eigenvalues EBANDS = -559.31636638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27734665 eV
energy without entropy = -90.30313596 energy(sigma->0) = -90.28594309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 545
total energy-change (2. order) :-0.8195315E-04 (-0.3040933E-05)
number of electron 50.0000029 magnetization
augmentation part 2.0565530 magnetization
Broyden mixing:
rms(total) = 0.46331E-03 rms(broyden)= 0.46213E-03
rms(prec ) = 0.60589E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9174
7.6612 4.7186 2.7264 2.7264 2.0646 1.4882 1.0043 1.0043 1.1037 1.1037
0.7796 0.7796 0.9579 0.9579 0.9026 0.6998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.16943551
-Hartree energ DENC = -2915.70354557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52448594
PAW double counting = 5758.86465475 -5697.46055191
entropy T*S EENTRO = 0.02579503
eigenvalues EBANDS = -559.33285355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27742860 eV
energy without entropy = -90.30322363 energy(sigma->0) = -90.28602695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.9828837E-05 (-0.2884865E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0565530 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.16943551
-Hartree energ DENC = -2915.70648786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52468062
PAW double counting = 5758.84536128 -5697.44130583
entropy T*S EENTRO = 0.02579256
eigenvalues EBANDS = -559.33006591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27743843 eV
energy without entropy = -90.30323099 energy(sigma->0) = -90.28603595
--------------------------------------------------------------------------------------------------------
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 -79.6548 2 -79.5896 3 -79.5646 4 -79.5575 5 -93.0630
6 -93.0577 7 -92.9198 8 -92.6282 9 -39.5820 10 -39.5966
11 -39.6247 12 -39.6273 13 -39.5084 14 -39.4099 15 -39.5815
16 -39.5156 17 -39.5713 18 -44.0282
E-fermi : -5.6916 XC(G=0): -2.6527 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1738 2.00000
2 -23.9296 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.676 -16.756 -0.035 -0.017 0.006 0.044 0.022 -0.008
-16.756 20.561 0.044 0.022 -0.008 -0.056 -0.028 0.010
-0.035 0.044 -10.246 0.020 -0.051 12.656 -0.027 0.068
-0.017 0.022 0.020 -10.241 0.060 -0.027 12.649 -0.080
0.006 -0.008 -0.051 0.060 -10.334 0.068 -0.080 12.773
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0.022 -0.028 -0.027 12.649 -0.080 0.036 -15.542 0.107
-0.008 0.010 0.068 -0.080 12.773 -0.091 0.107 -15.708
total augmentation occupancy for first ion, spin component: 1
3.020 0.579 0.122 0.060 -0.021 0.049 0.025 -0.009
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-0.009 -0.004 0.070 -0.082 0.409 0.020 -0.023 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 143.70569 1066.30606 -267.84442 -35.66387 -152.73681 -625.16731
Hartree 896.14586 1465.94740 553.62386 -16.25405 -90.14722 -456.56944
E(xc) -204.42054 -203.48627 -204.55720 -0.09096 -0.22409 -0.35128
Local -1627.41091 -3076.89672 -878.67496 42.89845 232.51378 1071.76903
n-local 15.50179 15.52529 16.67005 -0.70410 -0.04832 0.52221
augment 7.91607 6.25275 8.01836 0.68358 0.55372 0.23697
Kinetic 758.73813 715.98239 762.13949 9.29449 9.98066 9.16832
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2908531 -2.8360373 -3.0917519 0.1635268 -0.1082854 -0.3914929
in kB -3.6703529 -4.5438347 -4.9535348 0.2619989 -0.1734924 -0.6272410
external PRESSURE = -4.3892408 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
-----------------------------------------------------------------------------------------------
-.480E+02 0.171E+03 0.626E+02 0.506E+02 -.185E+03 -.697E+02 -.266E+01 0.142E+02 0.712E+01 0.212E-03 -.212E-02 -.428E-03
-.523E+02 -.547E+02 0.940E+02 0.385E+02 0.530E+02 -.967E+02 0.139E+02 0.175E+01 0.271E+01 0.419E-03 -.110E-03 0.302E-03
0.691E+02 0.818E+02 -.163E+03 -.672E+02 -.888E+02 0.179E+03 -.190E+01 0.706E+01 -.156E+02 -.432E-03 0.469E-04 0.383E-03
0.544E+02 -.128E+03 0.461E+02 -.261E+02 0.111E+03 -.604E+02 -.283E+02 0.161E+02 0.144E+02 0.111E-04 0.330E-03 0.662E-03
0.926E+02 0.151E+03 0.451E+01 -.950E+02 -.154E+03 -.456E+01 0.236E+01 0.271E+01 0.113E+00 0.147E-02 -.547E-03 -.106E-02
-.162E+03 0.663E+02 0.406E+02 0.166E+03 -.671E+02 -.409E+02 -.362E+01 0.774E+00 0.248E+00 -.693E-03 -.313E-02 0.752E-03
0.834E+02 -.695E+02 -.152E+03 -.850E+02 0.718E+02 0.154E+03 0.159E+01 -.227E+01 -.251E+01 -.283E-03 0.416E-03 0.474E-03
-.524E+02 -.145E+03 0.482E+02 0.531E+02 0.149E+03 -.487E+02 -.668E+00 -.385E+01 0.487E+00 0.115E-03 0.231E-02 -.873E-04
0.406E+01 0.445E+02 -.251E+02 -.376E+01 -.471E+02 0.268E+02 -.282E+00 0.264E+01 -.174E+01 0.396E-04 -.194E-03 -.285E-04
0.413E+02 0.194E+02 0.300E+02 -.436E+02 -.197E+02 -.321E+02 0.233E+01 0.216E+00 0.208E+01 -.302E-04 -.111E-03 -.831E-04
-.290E+02 0.222E+02 0.409E+02 0.302E+02 -.234E+02 -.436E+02 -.118E+01 0.117E+01 0.272E+01 0.645E-04 -.316E-03 -.564E-04
-.438E+02 0.782E+01 -.281E+02 0.460E+02 -.782E+01 0.305E+02 -.209E+01 0.413E-01 -.236E+01 0.120E-03 -.189E-03 0.102E-03
0.460E+02 -.889E+01 -.234E+02 -.492E+02 0.909E+01 0.242E+02 0.306E+01 -.199E+00 -.779E+00 -.395E-04 0.170E-04 0.482E-04
-.150E+02 -.205E+02 -.458E+02 0.169E+02 0.215E+02 0.482E+02 -.183E+01 -.103E+01 -.240E+01 -.257E-04 0.815E-04 0.449E-04
0.177E+02 -.362E+02 0.108E+02 -.204E+02 0.377E+02 -.105E+02 0.269E+01 -.149E+01 -.453E+00 -.361E-04 0.311E-03 0.394E-04
-.172E+02 -.196E+02 0.387E+02 0.182E+02 0.202E+02 -.415E+02 -.980E+00 -.620E+00 0.284E+01 0.421E-04 0.262E-03 -.901E-04
-.317E+02 -.259E+02 -.197E+02 0.337E+02 0.269E+02 0.217E+02 -.199E+01 -.104E+01 -.209E+01 -.897E-05 0.233E-03 0.274E-04
0.587E+02 -.853E+02 0.334E+02 -.631E+02 0.920E+02 -.363E+02 0.422E+01 -.669E+01 0.295E+01 -.625E-04 0.216E-03 0.329E-04
-----------------------------------------------------------------------------------------------
0.154E+02 -.295E+02 -.768E+01 -.568E-13 0.284E-13 0.128E-12 -.154E+02 0.295E+02 0.769E+01 0.887E-03 -.249E-02 0.103E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66310 2.52095 4.88284 -0.091085 -0.042993 0.001179
5.42162 4.98723 4.14366 0.007111 0.062401 -0.032079
2.95350 3.50434 6.77052 0.011858 0.083714 0.029365
2.89118 5.90428 5.66855 0.037283 -0.108678 0.052034
3.26156 2.29830 5.70602 -0.022546 -0.018768 0.056581
5.92321 3.46168 4.42832 -0.063692 0.030989 -0.007063
2.55453 5.07359 7.05454 -0.001193 -0.043010 -0.025126
5.59968 6.61449 3.98859 0.066032 0.094847 -0.062013
3.39216 1.05493 6.51332 0.013269 -0.018850 -0.058640
2.14976 2.19402 4.71618 0.034751 0.010829 0.005174
6.47962 2.90784 3.16637 0.020922 -0.066784 0.004199
6.91783 3.44892 5.53521 0.086781 0.041237 0.006562
1.11589 5.17394 7.41315 -0.098826 -0.000286 -0.012623
3.40839 5.55239 8.17262 0.032823 -0.018999 0.003802
4.31214 7.33087 4.18736 0.028927 -0.018922 -0.088318
6.08855 6.91450 2.60626 0.055356 -0.016642 0.060117
6.57761 7.11510 5.00176 0.029677 -0.010534 -0.032560
2.39053 6.66782 5.35530 -0.147448 0.040450 0.099407
-----------------------------------------------------------------------------------
total drift: 0.002250 -0.012583 0.017565
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2774384320 eV
energy without entropy= -90.3032309941 energy(sigma->0) = -90.28603595
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.980 0.005 4.218
2 1.231 2.984 0.004 4.219
3 1.234 2.979 0.005 4.218
4 1.241 2.961 0.010 4.212
5 0.670 0.955 0.310 1.934
6 0.669 0.961 0.316 1.946
7 0.673 0.961 0.302 1.936
8 0.685 0.976 0.205 1.866
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.16 15.77 1.16 26.08
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 158.982
User time (sec): 158.234
System time (sec): 0.748
Elapsed time (sec): 159.141
Maximum memory used (kb): 891208.
Average memory used (kb): N/A
Minor page faults: 175038
Major page faults: 0
Voluntary context switches: 2274