./iterations/neb0_image03_iter104_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 01:19:43
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 0.467 0.237 0.485- 5 1.64 6 1.64
2 0.526 0.481 0.385- 6 1.63 8 1.65
3 0.325 0.364 0.677- 7 1.64 5 1.64
4 0.319 0.613 0.588- 18 0.96 7 1.66
5 0.329 0.236 0.574- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.587 0.337 0.435- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.270 0.514 0.713- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.536 0.646 0.382- 17 1.49 16 1.49 15 1.49 2 1.65
9 0.330 0.112 0.657- 5 1.49
10 0.212 0.239 0.482- 5 1.49
11 0.652 0.272 0.319- 6 1.48
12 0.683 0.357 0.547- 6 1.49
13 0.121 0.515 0.723- 7 1.50
14 0.334 0.556 0.841- 7 1.49
15 0.403 0.706 0.357- 8 1.49
16 0.625 0.684 0.268- 8 1.49
17 0.593 0.698 0.509- 8 1.49
18 0.298 0.706 0.589- 4 0.96
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)
0.466695930 0.237332320 0.485261260
0.526454260 0.480559220 0.385426440
0.325021330 0.364120590 0.676627720
0.319227910 0.612536600 0.588338860
0.329056660 0.235664470 0.574329790
0.586907870 0.337186060 0.434641820
0.270044490 0.514187490 0.713105290
0.536348330 0.645607400 0.381506090
0.329799760 0.111964110 0.656647760
0.212098140 0.239056530 0.481942820
0.652314430 0.271556290 0.318843970
0.683267750 0.356707180 0.546908410
0.120874270 0.514791940 0.723166610
0.334101570 0.556487030 0.840721590
0.402586390 0.706479430 0.357300230
0.624701060 0.684168810 0.268115340
0.593037470 0.697746940 0.508675610
0.297548510 0.706365560 0.589498380
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)
0.46669593 0.23733232 0.48526126
0.52645426 0.48055922 0.38542644
0.32502133 0.36412059 0.67662772
0.31922791 0.61253660 0.58833886
0.32905666 0.23566447 0.57432979
0.58690787 0.33718606 0.43464182
0.27004449 0.51418749 0.71310529
0.53634833 0.64560740 0.38150609
0.32979976 0.11196411 0.65664776
0.21209814 0.23905653 0.48194282
0.65231443 0.27155629 0.31884397
0.68326775 0.35670718 0.54690841
0.12087427 0.51479194 0.72316661
0.33410157 0.55648703 0.84072159
0.40258639 0.70647943 0.35730023
0.62470106 0.68416881 0.26811534
0.59303747 0.69774694 0.50867561
0.29754851 0.70636556 0.58949838
position of ions in cartesian coordinates (Angst):
4.66695930 2.37332320 4.85261260
5.26454260 4.80559220 3.85426440
3.25021330 3.64120590 6.76627720
3.19227910 6.12536600 5.88338860
3.29056660 2.35664470 5.74329790
5.86907870 3.37186060 4.34641820
2.70044490 5.14187490 7.13105290
5.36348330 6.45607400 3.81506090
3.29799760 1.11964110 6.56647760
2.12098140 2.39056530 4.81942820
6.52314430 2.71556290 3.18843970
6.83267750 3.56707180 5.46908410
1.20874270 5.14791940 7.23166610
3.34101570 5.56487030 8.40721590
4.02586390 7.06479430 3.57300230
6.24701060 6.84168810 2.68115340
5.93037470 6.97746940 5.08675610
2.97548510 7.06365560 5.89498380
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1337
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 : 632
total energy-change (2. order) : 0.3670269E+03 (-0.1432132E+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 = 961.65924409
-Hartree energ DENC = -2755.38693480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96700252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00158162
eigenvalues EBANDS = -271.93562369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.02692450 eV
energy without entropy = 367.02850612 energy(sigma->0) = 367.02745170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3635643E+03 (-0.3501773E+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 = 961.65924409
-Hartree energ DENC = -2755.38693480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96700252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146745
eigenvalues EBANDS = -635.50295061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.46264665 eV
energy without entropy = 3.46117919 energy(sigma->0) = 3.46215750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9903209E+02 (-0.9871395E+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 = 961.65924409
-Hartree energ DENC = -2755.38693480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96700252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02451590
eigenvalues EBANDS = -734.55809276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56944706 eV
energy without entropy = -95.59396296 energy(sigma->0) = -95.57761903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4609166E+01 (-0.4599378E+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 = 961.65924409
-Hartree energ DENC = -2755.38693480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96700252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02935579
eigenvalues EBANDS = -739.17209895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17861336 eV
energy without entropy = -100.20796915 energy(sigma->0) = -100.18839862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9149752E-01 (-0.9145887E-01)
number of electron 49.9999908 magnetization
augmentation part 2.6735709 magnetization
Broyden mixing:
rms(total) = 0.22229E+01 rms(broyden)= 0.22218E+01
rms(prec ) = 0.27341E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.65924409
-Hartree energ DENC = -2755.38693480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96700252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02903785
eigenvalues EBANDS = -739.26327853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27011088 eV
energy without entropy = -100.29914873 energy(sigma->0) = -100.27979016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8599116E+01 (-0.3066092E+01)
number of electron 49.9999922 magnetization
augmentation part 2.1138093 magnetization
Broyden mixing:
rms(total) = 0.11632E+01 rms(broyden)= 0.11628E+01
rms(prec ) = 0.13003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1751
1.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.65924409
-Hartree energ DENC = -2858.61286649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67606096
PAW double counting = 3104.53619748 -3042.95177832
entropy T*S EENTRO = 0.02582812
eigenvalues EBANDS = -632.63883186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67099482 eV
energy without entropy = -91.69682294 energy(sigma->0) = -91.67960420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8458183E+00 (-0.1829068E+00)
number of electron 49.9999924 magnetization
augmentation part 2.0267321 magnetization
Broyden mixing:
rms(total) = 0.48264E+00 rms(broyden)= 0.48257E+00
rms(prec ) = 0.59262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2683
1.1388 1.3977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.65924409
-Hartree energ DENC = -2885.62178524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.78955987
PAW double counting = 4727.37607171 -4665.91138002
entropy T*S EENTRO = 0.02571359
eigenvalues EBANDS = -606.77775172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82517652 eV
energy without entropy = -90.85089011 energy(sigma->0) = -90.83374772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4028270E+00 (-0.5650477E-01)
number of electron 49.9999923 magnetization
augmentation part 2.0496520 magnetization
Broyden mixing:
rms(total) = 0.16870E+00 rms(broyden)= 0.16868E+00
rms(prec ) = 0.23517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4536
2.1734 1.0937 1.0937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.65924409
-Hartree energ DENC = -2901.18622928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04126521
PAW double counting = 5442.53635156 -5381.07795529
entropy T*S EENTRO = 0.02595509
eigenvalues EBANDS = -592.05613208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42234950 eV
energy without entropy = -90.44830458 energy(sigma->0) = -90.43100119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9497512E-01 (-0.1339862E-01)
number of electron 49.9999923 magnetization
augmentation part 2.0540403 magnetization
Broyden mixing:
rms(total) = 0.47053E-01 rms(broyden)= 0.47025E-01
rms(prec ) = 0.95480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3943
2.2856 1.1562 1.1562 0.9791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.65924409
-Hartree energ DENC = -2916.91331336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02964557
PAW double counting = 5744.55235757 -5683.14884060
entropy T*S EENTRO = 0.02481358
eigenvalues EBANDS = -577.16643244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32737437 eV
energy without entropy = -90.35218795 energy(sigma->0) = -90.33564557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9051622E-02 (-0.3819284E-02)
number of electron 49.9999924 magnetization
augmentation part 2.0457168 magnetization
Broyden mixing:
rms(total) = 0.34000E-01 rms(broyden)= 0.33984E-01
rms(prec ) = 0.66581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3892
2.1881 1.7277 0.8808 1.0746 1.0746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.65924409
-Hartree energ DENC = -2923.60851616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32092143
PAW double counting = 5775.91144694 -5714.52192171
entropy T*S EENTRO = 0.02526527
eigenvalues EBANDS = -570.73991383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31832275 eV
energy without entropy = -90.34358802 energy(sigma->0) = -90.32674451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2151037E-02 (-0.7020964E-03)
number of electron 49.9999923 magnetization
augmentation part 2.0460130 magnetization
Broyden mixing:
rms(total) = 0.15634E-01 rms(broyden)= 0.15619E-01
rms(prec ) = 0.42311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4792
2.4656 2.4656 1.0823 1.0823 0.8896 0.8896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.65924409
-Hartree energ DENC = -2926.72425813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36968936
PAW double counting = 5742.77439880 -5681.35806686
entropy T*S EENTRO = 0.02606029
eigenvalues EBANDS = -567.70269254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32047379 eV
energy without entropy = -90.34653408 energy(sigma->0) = -90.32916055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2031601E-02 (-0.3751453E-03)
number of electron 49.9999923 magnetization
augmentation part 2.0465342 magnetization
Broyden mixing:
rms(total) = 0.11348E-01 rms(broyden)= 0.11345E-01
rms(prec ) = 0.25842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5314
2.8115 2.6165 1.1474 1.1474 1.0645 0.9662 0.9662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.65924409
-Hartree energ DENC = -2930.36461718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46841293
PAW double counting = 5730.77989313 -5669.34827207
entropy T*S EENTRO = 0.02592361
eigenvalues EBANDS = -564.17824110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32250539 eV
energy without entropy = -90.34842899 energy(sigma->0) = -90.33114659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.4467541E-02 (-0.2788879E-03)
number of electron 49.9999924 magnetization
augmentation part 2.0472323 magnetization
Broyden mixing:
rms(total) = 0.81783E-02 rms(broyden)= 0.81726E-02
rms(prec ) = 0.15392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6816
3.5628 2.4445 2.4445 1.1183 1.1183 0.9345 0.9151 0.9151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.65924409
-Hartree energ DENC = -2932.27404520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48314140
PAW double counting = 5715.86949558 -5654.42708220
entropy T*S EENTRO = 0.02582347
eigenvalues EBANDS = -562.29870127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32697293 eV
energy without entropy = -90.35279640 energy(sigma->0) = -90.33558075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.4674812E-02 (-0.1112239E-03)
number of electron 49.9999924 magnetization
augmentation part 2.0453717 magnetization
Broyden mixing:
rms(total) = 0.48785E-02 rms(broyden)= 0.48763E-02
rms(prec ) = 0.81946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7250
4.5118 2.5824 2.2782 1.0870 1.0870 1.1351 0.9463 0.9487 0.9487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.65924409
-Hartree energ DENC = -2933.70308757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51639441
PAW double counting = 5723.13278055 -5661.69306664
entropy T*S EENTRO = 0.02585203
eigenvalues EBANDS = -560.90491582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33164774 eV
energy without entropy = -90.35749977 energy(sigma->0) = -90.34026508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1662908E-02 (-0.2594374E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0460641 magnetization
Broyden mixing:
rms(total) = 0.21805E-02 rms(broyden)= 0.21791E-02
rms(prec ) = 0.47874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7733
5.2595 2.6163 2.3677 1.2566 1.2566 0.9388 1.0592 1.0592 0.9595 0.9595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.65924409
-Hartree energ DENC = -2933.77932447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50445708
PAW double counting = 5716.65362709 -5655.21139032
entropy T*S EENTRO = 0.02587210
eigenvalues EBANDS = -560.82094743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33331065 eV
energy without entropy = -90.35918275 energy(sigma->0) = -90.34193468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1764985E-02 (-0.1525896E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0462196 magnetization
Broyden mixing:
rms(total) = 0.14473E-02 rms(broyden)= 0.14468E-02
rms(prec ) = 0.28776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8534
5.9277 2.7883 2.3882 1.9080 1.2074 1.2074 0.9664 0.9664 0.9170 1.0551
1.0551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.65924409
-Hartree energ DENC = -2933.84974370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49929106
PAW double counting = 5716.89921384 -5655.45728272
entropy T*S EENTRO = 0.02586944
eigenvalues EBANDS = -560.74681884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33507563 eV
energy without entropy = -90.36094507 energy(sigma->0) = -90.34369878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1017006E-02 (-0.8285479E-05)
number of electron 49.9999924 magnetization
augmentation part 2.0462018 magnetization
Broyden mixing:
rms(total) = 0.77182E-03 rms(broyden)= 0.77167E-03
rms(prec ) = 0.13800E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9884
6.9179 3.5223 2.4293 2.4293 0.9572 0.9572 1.2269 1.2269 1.1054 1.1054
1.0655 0.9170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.65924409
-Hartree energ DENC = -2933.86713077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49560852
PAW double counting = 5717.49610262 -5656.05419562
entropy T*S EENTRO = 0.02588500
eigenvalues EBANDS = -560.72675768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33609264 eV
energy without entropy = -90.36197764 energy(sigma->0) = -90.34472097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.3478225E-03 (-0.4573483E-05)
number of electron 49.9999924 magnetization
augmentation part 2.0461820 magnetization
Broyden mixing:
rms(total) = 0.67305E-03 rms(broyden)= 0.67258E-03
rms(prec ) = 0.95115E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9381
7.0386 3.6574 2.4299 2.3222 1.4481 1.2185 1.2185 0.9539 0.9539 1.0767
1.0767 0.9003 0.9003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.65924409
-Hartree energ DENC = -2933.85411055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49405018
PAW double counting = 5718.06488212 -5656.62279832
entropy T*S EENTRO = 0.02587285
eigenvalues EBANDS = -560.73873204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33644046 eV
energy without entropy = -90.36231331 energy(sigma->0) = -90.34506475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.7537908E-04 (-0.1129682E-05)
number of electron 49.9999924 magnetization
augmentation part 2.0461927 magnetization
Broyden mixing:
rms(total) = 0.47456E-03 rms(broyden)= 0.47414E-03
rms(prec ) = 0.68443E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9757
7.3919 4.0594 2.4685 2.4685 1.5215 1.5215 0.9611 0.9611 0.9079 0.9828
1.0813 1.0813 1.1268 1.1268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.65924409
-Hartree energ DENC = -2933.84673450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49428193
PAW double counting = 5718.28008298 -5656.83805423
entropy T*S EENTRO = 0.02586564
eigenvalues EBANDS = -560.74635296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33651584 eV
energy without entropy = -90.36238148 energy(sigma->0) = -90.34513772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.7064040E-04 (-0.9862174E-06)
number of electron 49.9999924 magnetization
augmentation part 2.0462199 magnetization
Broyden mixing:
rms(total) = 0.44702E-03 rms(broyden)= 0.44685E-03
rms(prec ) = 0.58571E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9983
7.6960 4.5077 2.6960 2.3235 2.3235 1.2518 1.2079 1.0706 1.0706 1.0005
0.9161 0.9555 0.9555 0.9995 0.9995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.65924409
-Hartree energ DENC = -2933.84520566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49432870
PAW double counting = 5718.02151471 -5656.57936548
entropy T*S EENTRO = 0.02587278
eigenvalues EBANDS = -560.74812682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33658648 eV
energy without entropy = -90.36245926 energy(sigma->0) = -90.34521074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3164040E-04 (-0.5284764E-06)
number of electron 49.9999924 magnetization
augmentation part 2.0461835 magnetization
Broyden mixing:
rms(total) = 0.28500E-03 rms(broyden)= 0.28489E-03
rms(prec ) = 0.37096E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9736
7.7674 4.6015 2.7963 2.3311 2.3311 1.1724 1.1724 1.2095 1.2095 0.9614
0.9614 1.0992 1.0992 1.0262 0.9193 0.9193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.65924409
-Hartree energ DENC = -2933.84823163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49487492
PAW double counting = 5718.22172954 -5656.77968335
entropy T*S EENTRO = 0.02587363
eigenvalues EBANDS = -560.74557652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33661812 eV
energy without entropy = -90.36249175 energy(sigma->0) = -90.34524267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.7710148E-05 (-0.3994763E-06)
number of electron 49.9999924 magnetization
augmentation part 2.0461835 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.65924409
-Hartree energ DENC = -2933.85057481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49498962
PAW double counting = 5718.29165004 -5656.84971274
entropy T*S EENTRO = 0.02587302
eigenvalues EBANDS = -560.74324625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33662583 eV
energy without entropy = -90.36249885 energy(sigma->0) = -90.34525017
--------------------------------------------------------------------------------------------------------
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 -79.6614 2 -79.5450 3 -79.7102 4 -79.6254 5 -93.1463
6 -93.0141 7 -93.0267 8 -92.5701 9 -39.7318 10 -39.6961
11 -39.5624 12 -39.5835 13 -39.5188 14 -39.5198 15 -39.5106
16 -39.4438 17 -39.5677 18 -44.1107
E-fermi : -5.7066 XC(G=0): -2.6408 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2615 2.00000
2 -23.9754 2.00000
3 -23.6215 2.00000
4 -23.3088 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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--------------------------------------------------------------------------------------------------------
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
13.674 -16.754 -0.046 -0.019 0.009 0.058 0.024 -0.012
-16.754 20.558 0.059 0.024 -0.012 -0.074 -0.030 0.015
-0.046 0.059 -10.251 0.018 -0.042 12.662 -0.024 0.056
-0.019 0.024 0.018 -10.249 0.063 -0.024 12.660 -0.084
0.009 -0.012 -0.042 0.063 -10.330 0.056 -0.084 12.768
0.058 -0.074 12.662 -0.024 0.056 -15.560 0.032 -0.075
0.024 -0.030 -0.024 12.660 -0.084 0.032 -15.558 0.113
-0.012 0.015 0.056 -0.084 12.768 -0.075 0.113 -15.702
total augmentation occupancy for first ion, spin component: 1
3.012 0.573 0.162 0.065 -0.031 0.065 0.026 -0.013
0.573 0.140 0.150 0.060 -0.030 0.030 0.012 -0.006
0.162 0.150 2.284 -0.035 0.082 0.291 -0.024 0.057
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-0.013 -0.006 0.057 -0.087 0.399 0.016 -0.024 0.073
------------------------ 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 -94.35541 1139.44125 -83.42869 -50.77192 -93.08319 -657.53778
Hartree 694.63888 1509.65128 729.54962 -34.65669 -57.12075 -472.01895
E(xc) -204.48803 -203.33249 -204.51867 -0.05632 -0.08861 -0.40798
Local -1193.83531 -3184.61164 -1242.56759 80.13206 147.29739 1116.00380
n-local 16.25734 16.18195 16.30149 -0.39638 -0.23006 0.29192
augment 8.12657 5.55888 8.17029 0.35771 0.15708 0.50725
Kinetic 763.37586 706.62581 766.33355 5.40833 3.09922 12.62240
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7470494 -2.9518917 -2.6269366 0.0167928 0.0310827 -0.5393419
in kB -4.4012602 -4.7294540 -4.2088182 0.0269051 0.0498000 -0.8641213
external PRESSURE = -4.4465108 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
-----------------------------------------------------------------------------------------------
-.459E+02 0.190E+03 0.600E+02 0.497E+02 -.209E+03 -.677E+02 -.376E+01 0.189E+02 0.765E+01 0.385E-03 -.303E-03 -.112E-04
-.352E+02 -.402E+02 0.135E+03 0.212E+02 0.369E+02 -.144E+03 0.140E+02 0.346E+01 0.928E+01 -.372E-03 -.149E-04 -.383E-03
0.377E+02 0.680E+02 -.161E+03 -.272E+02 -.727E+02 0.174E+03 -.106E+02 0.468E+01 -.131E+02 0.350E-03 -.248E-03 0.320E-03
0.434E+02 -.132E+03 0.277E+02 -.252E+02 0.111E+03 -.518E+02 -.181E+02 0.207E+02 0.243E+02 0.706E-03 0.334E-04 -.665E-03
0.113E+03 0.142E+03 -.698E+01 -.115E+03 -.144E+03 0.653E+01 0.235E+01 0.231E+01 0.477E+00 -.547E-03 0.901E-04 0.645E-03
-.167E+03 0.607E+02 0.346E+02 0.170E+03 -.612E+02 -.349E+02 -.367E+01 0.427E+00 0.251E+00 0.405E-03 0.105E-02 -.566E-03
0.100E+03 -.578E+02 -.147E+03 -.102E+03 0.597E+02 0.149E+03 0.182E+01 -.180E+01 -.263E+01 0.337E-03 -.213E-03 -.344E-03
-.467E+02 -.144E+03 0.547E+02 0.477E+02 0.148E+03 -.552E+02 -.107E+01 -.428E+01 0.474E+00 -.761E-04 -.661E-03 0.427E-04
0.901E+01 0.433E+02 -.261E+02 -.898E+01 -.459E+02 0.279E+02 -.279E-01 0.264E+01 -.177E+01 -.325E-04 -.105E-03 0.350E-04
0.451E+02 0.154E+02 0.271E+02 -.475E+02 -.153E+02 -.291E+02 0.246E+01 -.707E-01 0.197E+01 -.106E-03 -.483E-04 -.178E-04
-.323E+02 0.244E+02 0.375E+02 0.338E+02 -.259E+02 -.400E+02 -.141E+01 0.141E+01 0.251E+01 0.753E-04 -.577E-04 -.389E-04
-.454E+02 0.233E+01 -.282E+02 0.474E+02 -.188E+01 0.306E+02 -.202E+01 -.391E+00 -.235E+01 0.800E-04 -.124E-04 -.112E-04
0.494E+02 -.598E+01 -.163E+02 -.524E+02 0.596E+01 0.165E+02 0.311E+01 -.163E-01 -.202E+00 -.858E-04 -.361E-04 0.672E-05
-.838E+01 -.174E+02 -.473E+02 0.971E+01 0.182E+02 0.500E+02 -.138E+01 -.896E+00 -.271E+01 0.572E-04 0.201E-04 0.572E-04
0.252E+02 -.306E+02 0.241E+02 -.280E+02 0.318E+02 -.247E+02 0.281E+01 -.125E+01 0.499E+00 0.645E-04 0.420E-04 0.411E-04
-.264E+02 -.217E+02 0.331E+02 0.284E+02 0.225E+02 -.355E+02 -.183E+01 -.812E+00 0.238E+01 0.230E-05 0.631E-04 -.448E-06
-.281E+02 -.292E+02 -.236E+02 0.294E+02 0.304E+02 0.263E+02 -.117E+01 -.109E+01 -.268E+01 -.511E-04 0.426E-04 -.439E-04
0.290E+02 -.103E+03 -.216E+01 -.310E+02 0.112E+03 0.207E+01 0.179E+01 -.831E+01 0.134E+00 0.133E-03 -.220E-03 -.396E-04
-----------------------------------------------------------------------------------------------
0.167E+02 -.356E+02 -.245E+02 -.711E-14 -.853E-13 -.435E-13 -.167E+02 0.356E+02 0.245E+02 0.132E-02 -.579E-03 -.973E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66696 2.37332 4.85261 -0.024319 -0.008947 -0.012628
5.26454 4.80559 3.85426 -0.022793 0.188418 -0.034673
3.25021 3.64121 6.76628 -0.080072 -0.006694 0.012903
3.19228 6.12537 5.88339 0.021091 -0.454132 0.143083
3.29057 2.35664 5.74330 -0.007464 0.082713 0.034959
5.86908 3.37186 4.34642 0.099964 -0.043179 -0.045499
2.70044 5.14187 7.13105 0.016753 0.159194 -0.081162
5.36348 6.45607 3.81506 -0.127881 -0.097309 -0.033720
3.29800 1.11964 6.56648 -0.003427 -0.029169 0.005353
2.12098 2.39057 4.81943 -0.009618 0.013340 0.021903
6.52314 2.71556 3.18844 0.022133 -0.068797 -0.038997
6.83268 3.56707 5.46908 -0.015051 0.054806 0.006809
1.20874 5.14792 7.23167 0.072233 -0.043468 0.020093
3.34102 5.56487 8.40722 -0.048028 -0.054399 0.016326
4.02586 7.06479 3.57300 0.028425 -0.051573 -0.063037
6.24701 6.84169 2.68115 0.121497 0.012125 -0.056371
5.93037 6.97747 5.08676 0.077822 0.042464 0.062287
2.97549 7.06366 5.89498 -0.121266 0.304607 0.042371
-----------------------------------------------------------------------------------
total drift: 0.018540 -0.019980 0.010638
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3366258325 eV
energy without entropy= -90.3624988491 energy(sigma->0) = -90.34525017
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.973 0.005 4.216
2 1.233 2.976 0.005 4.214
3 1.234 2.979 0.005 4.217
4 1.243 2.955 0.010 4.208
5 0.671 0.958 0.308 1.937
6 0.671 0.962 0.312 1.945
7 0.672 0.957 0.297 1.926
8 0.686 0.974 0.203 1.863
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.75 1.15 26.06
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.334
User time (sec): 158.494
System time (sec): 0.840
Elapsed time (sec): 159.814
Maximum memory used (kb): 890980.
Average memory used (kb): N/A
Minor page faults: 159998
Major page faults: 0
Voluntary context switches: 5070