./iterations/neb0_image03_iter120_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 02:04:38
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 0.241 0.486- 5 1.64 6 1.64
2 0.526 0.483 0.384- 6 1.64 8 1.65
3 0.321 0.361 0.681- 7 1.64 5 1.64
4 0.321 0.609 0.591- 18 0.97 7 1.66
5 0.329 0.236 0.576- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.587 0.339 0.434- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.270 0.513 0.715- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.539 0.647 0.379- 17 1.49 16 1.50 15 1.50 2 1.65
9 0.331 0.110 0.655- 5 1.49
10 0.211 0.240 0.485- 5 1.49
11 0.650 0.270 0.318- 6 1.48
12 0.683 0.361 0.546- 6 1.49
13 0.121 0.515 0.723- 7 1.49
14 0.332 0.554 0.844- 7 1.49
15 0.406 0.711 0.352- 8 1.50
16 0.631 0.682 0.266- 8 1.50
17 0.595 0.701 0.507- 8 1.49
18 0.291 0.701 0.588- 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)
0.465979450 0.240721950 0.486280160
0.526482430 0.482524100 0.384405350
0.321319040 0.361479260 0.680770190
0.321412970 0.609052360 0.590510270
0.328701950 0.235570640 0.575690680
0.587135880 0.338806120 0.433973450
0.269600810 0.512743600 0.715224910
0.539300880 0.647220980 0.379424080
0.330817870 0.109573390 0.655025920
0.210511170 0.239523550 0.484733130
0.649877950 0.270236590 0.318206690
0.683237640 0.361289950 0.545822850
0.121053390 0.515303670 0.723067260
0.331620020 0.553540030 0.844059930
0.406094830 0.710922920 0.352090990
0.631216270 0.681926850 0.266388520
0.594983400 0.701050390 0.507093720
0.290740200 0.701031670 0.588289830
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)
0.46597945 0.24072195 0.48628016
0.52648243 0.48252410 0.38440535
0.32131904 0.36147926 0.68077019
0.32141297 0.60905236 0.59051027
0.32870195 0.23557064 0.57569068
0.58713588 0.33880612 0.43397345
0.26960081 0.51274360 0.71522491
0.53930088 0.64722098 0.37942408
0.33081787 0.10957339 0.65502592
0.21051117 0.23952355 0.48473313
0.64987795 0.27023659 0.31820669
0.68323764 0.36128995 0.54582285
0.12105339 0.51530367 0.72306726
0.33162002 0.55354003 0.84405993
0.40609483 0.71092292 0.35209099
0.63121627 0.68192685 0.26638852
0.59498340 0.70105039 0.50709372
0.29074020 0.70103167 0.58828983
position of ions in cartesian coordinates (Angst):
4.65979450 2.40721950 4.86280160
5.26482430 4.82524100 3.84405350
3.21319040 3.61479260 6.80770190
3.21412970 6.09052360 5.90510270
3.28701950 2.35570640 5.75690680
5.87135880 3.38806120 4.33973450
2.69600810 5.12743600 7.15224910
5.39300880 6.47220980 3.79424080
3.30817870 1.09573390 6.55025920
2.10511170 2.39523550 4.84733130
6.49877950 2.70236590 3.18206690
6.83237640 3.61289950 5.45822850
1.21053390 5.15303670 7.23067260
3.31620020 5.53540030 8.44059930
4.06094830 7.10922920 3.52090990
6.31216270 6.81926850 2.66388520
5.94983400 7.01050390 5.07093720
2.90740200 7.01031670 5.88289830
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4065 (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) : 0.3664906E+03 (-0.1431828E+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 = 952.66874765
-Hartree energ DENC = -2746.93401370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92356561
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00347292
eigenvalues EBANDS = -271.89596720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.49062327 eV
energy without entropy = 366.48715035 energy(sigma->0) = 366.48946563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3637844E+03 (-0.3525838E+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 = 952.66874765
-Hartree energ DENC = -2746.93401370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92356561
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144963
eigenvalues EBANDS = -635.67832622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.70624096 eV
energy without entropy = 2.70479133 energy(sigma->0) = 2.70575775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9840569E+02 (-0.9809652E+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 = 952.66874765
-Hartree energ DENC = -2746.93401370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92356561
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02569674
eigenvalues EBANDS = -734.10826541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.69945112 eV
energy without entropy = -95.72514786 energy(sigma->0) = -95.70801670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4473018E+01 (-0.4463447E+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 = 952.66874765
-Hartree energ DENC = -2746.93401370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92356561
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03188452
eigenvalues EBANDS = -738.58747151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17246944 eV
energy without entropy = -100.20435396 energy(sigma->0) = -100.18309762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8958518E-01 (-0.8954978E-01)
number of electron 50.0000133 magnetization
augmentation part 2.6717302 magnetization
Broyden mixing:
rms(total) = 0.22208E+01 rms(broyden)= 0.22197E+01
rms(prec ) = 0.27315E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.66874765
-Hartree energ DENC = -2746.93401370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92356561
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03139129
eigenvalues EBANDS = -738.67656345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26205462 eV
energy without entropy = -100.29344591 energy(sigma->0) = -100.27251839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8581397E+01 (-0.3067134E+01)
number of electron 50.0000114 magnetization
augmentation part 2.1114861 magnetization
Broyden mixing:
rms(total) = 0.11609E+01 rms(broyden)= 0.11606E+01
rms(prec ) = 0.12975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1746
1.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.66874765
-Hartree energ DENC = -2850.08714995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62552012
PAW double counting = 3103.23863663 -3041.64884059
entropy T*S EENTRO = 0.02621611
eigenvalues EBANDS = -632.13893900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68065785 eV
energy without entropy = -91.70687395 energy(sigma->0) = -91.68939655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8402468E+00 (-0.1824786E+00)
number of electron 50.0000114 magnetization
augmentation part 2.0251351 magnetization
Broyden mixing:
rms(total) = 0.48203E+00 rms(broyden)= 0.48196E+00
rms(prec ) = 0.59166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
1.1395 1.3987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.66874765
-Hartree energ DENC = -2877.01917852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73148788
PAW double counting = 4720.38663166 -4658.91214094
entropy T*S EENTRO = 0.02649003
eigenvalues EBANDS = -606.35759996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84041102 eV
energy without entropy = -90.86690105 energy(sigma->0) = -90.84924103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4011056E+00 (-0.5625083E-01)
number of electron 50.0000113 magnetization
augmentation part 2.0479539 magnetization
Broyden mixing:
rms(total) = 0.16710E+00 rms(broyden)= 0.16708E+00
rms(prec ) = 0.23380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4584
2.1805 1.0973 1.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.66874765
-Hartree energ DENC = -2892.60799080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98398492
PAW double counting = 5436.79152632 -5375.32287087
entropy T*S EENTRO = 0.02608143
eigenvalues EBANDS = -591.61393526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43930540 eV
energy without entropy = -90.46538683 energy(sigma->0) = -90.44799921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9522167E-01 (-0.1282233E-01)
number of electron 50.0000114 magnetization
augmentation part 2.0516526 magnetization
Broyden mixing:
rms(total) = 0.46057E-01 rms(broyden)= 0.46028E-01
rms(prec ) = 0.94300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4009
2.2955 1.1549 1.1549 0.9983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.66874765
-Hartree energ DENC = -2908.44495754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97710353
PAW double counting = 5734.78952502 -5673.37435979
entropy T*S EENTRO = 0.02506994
eigenvalues EBANDS = -576.62036374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34408373 eV
energy without entropy = -90.36915367 energy(sigma->0) = -90.35244038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8535376E-02 (-0.3650891E-02)
number of electron 50.0000114 magnetization
augmentation part 2.0438515 magnetization
Broyden mixing:
rms(total) = 0.33559E-01 rms(broyden)= 0.33543E-01
rms(prec ) = 0.66201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3978
2.1941 1.7438 0.8857 1.0828 1.0828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.66874765
-Hartree energ DENC = -2915.01527712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26141813
PAW double counting = 5765.41818579 -5704.01560183
entropy T*S EENTRO = 0.02567273
eigenvalues EBANDS = -570.31384490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33554835 eV
energy without entropy = -90.36122109 energy(sigma->0) = -90.34410593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) :-0.2522021E-02 (-0.8655885E-03)
number of electron 50.0000113 magnetization
augmentation part 2.0449677 magnetization
Broyden mixing:
rms(total) = 0.17331E-01 rms(broyden)= 0.17311E-01
rms(prec ) = 0.43061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
2.5049 2.3998 1.0762 1.0762 0.8731 0.8731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.66874765
-Hartree energ DENC = -2918.22327620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31079967
PAW double counting = 5732.65158564 -5671.22211324
entropy T*S EENTRO = 0.02629225
eigenvalues EBANDS = -567.18525734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33807037 eV
energy without entropy = -90.36436262 energy(sigma->0) = -90.34683446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1665921E-02 (-0.3218317E-03)
number of electron 50.0000113 magnetization
augmentation part 2.0445961 magnetization
Broyden mixing:
rms(total) = 0.11548E-01 rms(broyden)= 0.11544E-01
rms(prec ) = 0.26253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5161
2.7390 2.6430 1.1828 1.1828 1.0151 0.9251 0.9251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.66874765
-Hartree energ DENC = -2921.69091552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41005418
PAW double counting = 5725.93925864 -5664.49830143
entropy T*S EENTRO = 0.02616193
eigenvalues EBANDS = -563.82989294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33973630 eV
energy without entropy = -90.36589822 energy(sigma->0) = -90.34845694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.4554074E-02 (-0.3298555E-03)
number of electron 50.0000114 magnetization
augmentation part 2.0455832 magnetization
Broyden mixing:
rms(total) = 0.86470E-02 rms(broyden)= 0.86399E-02
rms(prec ) = 0.16182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6440
3.4493 2.5746 2.1852 1.1275 1.1275 0.9260 0.8809 0.8809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.66874765
-Hartree energ DENC = -2923.42605318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41657663
PAW double counting = 5709.72831680 -5648.27431420
entropy T*S EENTRO = 0.02609880
eigenvalues EBANDS = -562.11881406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34429037 eV
energy without entropy = -90.37038917 energy(sigma->0) = -90.35298997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.4354427E-02 (-0.1025930E-03)
number of electron 50.0000113 magnetization
augmentation part 2.0438639 magnetization
Broyden mixing:
rms(total) = 0.43347E-02 rms(broyden)= 0.43326E-02
rms(prec ) = 0.82335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7183
4.5294 2.5866 2.2812 1.1093 1.1093 1.1029 0.9337 0.9060 0.9060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.66874765
-Hartree energ DENC = -2924.88194124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45015273
PAW double counting = 5713.91360982 -5652.46159311
entropy T*S EENTRO = 0.02609356
eigenvalues EBANDS = -560.69886539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34864480 eV
energy without entropy = -90.37473835 energy(sigma->0) = -90.35734265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.2093928E-02 (-0.3207986E-04)
number of electron 50.0000113 magnetization
augmentation part 2.0441725 magnetization
Broyden mixing:
rms(total) = 0.23519E-02 rms(broyden)= 0.23501E-02
rms(prec ) = 0.49615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7565
5.2266 2.6512 2.3213 1.2170 1.2170 0.9371 1.0894 1.0894 0.9081 0.9081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.66874765
-Hartree energ DENC = -2925.07333869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44173824
PAW double counting = 5709.70293968 -5648.24935874
entropy T*S EENTRO = 0.02612499
eigenvalues EBANDS = -560.50274305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35073872 eV
energy without entropy = -90.37686371 energy(sigma->0) = -90.35944705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1719820E-02 (-0.1365449E-04)
number of electron 50.0000113 magnetization
augmentation part 2.0444566 magnetization
Broyden mixing:
rms(total) = 0.14008E-02 rms(broyden)= 0.14003E-02
rms(prec ) = 0.29156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8660
5.9880 2.8370 2.4005 2.0074 0.9136 0.9136 1.1152 1.1152 1.1556 1.1556
0.9244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.66874765
-Hartree energ DENC = -2925.12994728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43568275
PAW double counting = 5709.30652477 -5647.85296520
entropy T*S EENTRO = 0.02612207
eigenvalues EBANDS = -560.44177450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35245854 eV
energy without entropy = -90.37858061 energy(sigma->0) = -90.36116590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1149509E-02 (-0.1169690E-04)
number of electron 50.0000113 magnetization
augmentation part 2.0444501 magnetization
Broyden mixing:
rms(total) = 0.67957E-03 rms(broyden)= 0.67939E-03
rms(prec ) = 0.12496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9971
7.0201 3.6027 2.4959 2.3511 0.9106 0.9106 1.2359 1.2359 1.1392 1.1392
1.0052 0.9184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.66874765
-Hartree energ DENC = -2925.16425066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43212784
PAW double counting = 5710.31192082 -5648.85874654
entropy T*S EENTRO = 0.02613520
eigenvalues EBANDS = -560.40469356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35360805 eV
energy without entropy = -90.37974326 energy(sigma->0) = -90.36231979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3102255E-03 (-0.3008652E-05)
number of electron 50.0000113 magnetization
augmentation part 2.0444199 magnetization
Broyden mixing:
rms(total) = 0.46240E-03 rms(broyden)= 0.46212E-03
rms(prec ) = 0.72402E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9734
7.2034 3.7537 2.4401 2.3248 1.4194 1.2979 1.2979 0.9097 0.9097 1.1340
1.1340 0.9145 0.9145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.66874765
-Hartree energ DENC = -2925.14936950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43079315
PAW double counting = 5710.90487343 -5649.45151467
entropy T*S EENTRO = 0.02612815
eigenvalues EBANDS = -560.41872768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35391828 eV
energy without entropy = -90.38004643 energy(sigma->0) = -90.36262766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1149435E-03 (-0.7911598E-06)
number of electron 50.0000113 magnetization
augmentation part 2.0444255 magnetization
Broyden mixing:
rms(total) = 0.25036E-03 rms(broyden)= 0.25025E-03
rms(prec ) = 0.41095E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0403
7.6093 4.3453 2.6386 2.2481 2.2481 0.9106 0.9106 1.2320 1.2320 1.1352
1.1352 0.9876 0.9876 0.9447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.66874765
-Hartree energ DENC = -2925.13497232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43093892
PAW double counting = 5711.09563500 -5649.64211001
entropy T*S EENTRO = 0.02612311
eigenvalues EBANDS = -560.43354677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35403322 eV
energy without entropy = -90.38015633 energy(sigma->0) = -90.36274093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.5929413E-04 (-0.9271987E-06)
number of electron 50.0000113 magnetization
augmentation part 2.0444135 magnetization
Broyden mixing:
rms(total) = 0.27057E-03 rms(broyden)= 0.27043E-03
rms(prec ) = 0.36012E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0162
7.7014 4.5329 2.7190 2.4592 2.1026 1.2114 1.2114 0.9097 0.9097 1.2572
1.0998 1.0998 0.9128 1.0583 1.0583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.66874765
-Hartree energ DENC = -2925.13800344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43145223
PAW double counting = 5711.12124951 -5649.66776776
entropy T*S EENTRO = 0.02612649
eigenvalues EBANDS = -560.43104839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35409252 eV
energy without entropy = -90.38021900 energy(sigma->0) = -90.36280135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1281277E-04 (-0.2321290E-06)
number of electron 50.0000113 magnetization
augmentation part 2.0443824 magnetization
Broyden mixing:
rms(total) = 0.16388E-03 rms(broyden)= 0.16380E-03
rms(prec ) = 0.21811E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0109
7.7480 4.7854 2.8539 2.4834 2.1866 1.3219 1.3219 0.9105 0.9105 1.2052
1.2052 1.1735 1.1735 1.0001 0.9473 0.9473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.66874765
-Hartree energ DENC = -2925.14284699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43157586
PAW double counting = 5711.04001596 -5649.58666017
entropy T*S EENTRO = 0.02612887
eigenvalues EBANDS = -560.42621770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35410533 eV
energy without entropy = -90.38023420 energy(sigma->0) = -90.36281495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.7113760E-05 (-0.1883174E-06)
number of electron 50.0000113 magnetization
augmentation part 2.0443824 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.66874765
-Hartree energ DENC = -2925.14246654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43151668
PAW double counting = 5710.92883133 -5649.47551794
entropy T*S EENTRO = 0.02612789
eigenvalues EBANDS = -560.42650270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35411244 eV
energy without entropy = -90.38024033 energy(sigma->0) = -90.36282174
--------------------------------------------------------------------------------------------------------
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 -79.6571 2 -79.5211 3 -79.6940 4 -79.6624 5 -93.1328
6 -93.0386 7 -92.9924 8 -92.5969 9 -39.6961 10 -39.6595
11 -39.5989 12 -39.6117 13 -39.5283 14 -39.5293 15 -39.4893
16 -39.4019 17 -39.5407 18 -44.0564
E-fermi : -5.7139 XC(G=0): -2.6466 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2718 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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k-point 6 : 0.0000 0.5000 0.5000
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 -0.044 -0.018 0.009 0.055 0.023 -0.011
-16.754 20.558 0.056 0.023 -0.011 -0.070 -0.030 0.014
-0.044 0.056 -10.248 0.019 -0.042 12.659 -0.025 0.057
-0.018 0.023 0.019 -10.249 0.064 -0.025 12.660 -0.085
0.009 -0.011 -0.042 0.064 -10.329 0.057 -0.085 12.767
0.055 -0.070 12.659 -0.025 0.057 -15.556 0.034 -0.076
0.023 -0.030 -0.025 12.660 -0.085 0.034 -15.557 0.114
-0.011 0.014 0.057 -0.085 12.767 -0.076 0.114 -15.701
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.152 0.063 -0.030 0.062 0.026 -0.012
0.574 0.140 0.142 0.059 -0.028 0.028 0.012 -0.005
0.152 0.142 2.282 -0.038 0.085 0.289 -0.026 0.058
0.063 0.059 -0.038 2.296 -0.128 -0.026 0.292 -0.088
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0.026 0.012 -0.026 0.292 -0.088 -0.007 0.043 -0.024
-0.012 -0.005 0.058 -0.088 0.399 0.017 -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 -92.78604 1113.30849 -67.85578 -45.04629 -101.06826 -660.52676
Hartree 693.29778 1490.91275 740.92251 -27.47412 -61.11226 -473.94406
E(xc) -204.38920 -203.29533 -204.44814 -0.07907 -0.11507 -0.40578
Local -1192.61401 -3141.69577 -1269.06780 65.71376 157.96995 1120.81802
n-local 16.02229 16.44954 16.37703 -0.44234 0.04039 0.30268
augment 8.05728 5.63212 8.14516 0.47981 0.19599 0.50151
Kinetic 761.86785 707.96580 765.52921 6.97579 4.00825 12.82401
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0109840 -3.1893455 -2.8647573 0.1275219 -0.0810170 -0.4303880
in kB -4.8241303 -5.1098971 -4.5898492 0.2043126 -0.1298036 -0.6895579
external PRESSURE = -4.8412922 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
-----------------------------------------------------------------------------------------------
-.456E+02 0.186E+03 0.589E+02 0.492E+02 -.204E+03 -.665E+02 -.357E+01 0.179E+02 0.756E+01 0.386E-03 -.416E-03 -.111E-03
-.325E+02 -.400E+02 0.134E+03 0.179E+02 0.364E+02 -.143E+03 0.146E+02 0.362E+01 0.898E+01 -.146E-04 0.866E-04 -.101E-03
0.410E+02 0.724E+02 -.162E+03 -.320E+02 -.780E+02 0.176E+03 -.902E+01 0.551E+01 -.139E+02 0.103E-03 -.269E-03 0.250E-03
0.339E+02 -.134E+03 0.267E+02 -.119E+02 0.114E+03 -.495E+02 -.221E+02 0.197E+02 0.229E+02 0.594E-03 0.135E-03 -.435E-03
0.109E+03 0.143E+03 -.493E+01 -.112E+03 -.145E+03 0.449E+01 0.249E+01 0.224E+01 0.471E+00 -.374E-03 0.183E-03 0.592E-03
-.166E+03 0.614E+02 0.354E+02 0.170E+03 -.618E+02 -.356E+02 -.366E+01 0.452E+00 0.148E+00 0.338E-03 0.572E-03 -.341E-03
0.991E+02 -.606E+02 -.146E+03 -.101E+03 0.624E+02 0.149E+03 0.203E+01 -.169E+01 -.229E+01 0.331E-03 -.324E-03 -.347E-03
-.468E+02 -.145E+03 0.540E+02 0.480E+02 0.149E+03 -.545E+02 -.133E+01 -.384E+01 0.430E+00 -.353E-04 -.336E-03 0.653E-04
0.840E+01 0.437E+02 -.250E+02 -.833E+01 -.463E+02 0.267E+02 -.519E-01 0.267E+01 -.169E+01 -.181E-04 -.690E-04 0.113E-04
0.451E+02 0.155E+02 0.269E+02 -.476E+02 -.154E+02 -.289E+02 0.248E+01 -.846E-01 0.192E+01 -.652E-04 -.314E-04 0.335E-05
-.316E+02 0.251E+02 0.374E+02 0.330E+02 -.266E+02 -.399E+02 -.134E+01 0.148E+01 0.251E+01 0.571E-04 -.617E-04 -.152E-04
-.453E+02 0.174E+01 -.281E+02 0.473E+02 -.128E+01 0.305E+02 -.201E+01 -.470E+00 -.236E+01 0.570E-04 -.196E-04 -.111E-04
0.498E+02 -.669E+01 -.158E+02 -.530E+02 0.674E+01 0.160E+02 0.315E+01 -.417E-01 -.159E+00 -.584E-04 -.344E-04 0.171E-05
-.793E+01 -.172E+02 -.473E+02 0.926E+01 0.181E+02 0.501E+02 -.134E+01 -.864E+00 -.275E+01 0.404E-04 0.885E-05 0.370E-04
0.248E+02 -.305E+02 0.235E+02 -.274E+02 0.316E+02 -.241E+02 0.271E+01 -.128E+01 0.554E+00 0.477E-04 0.456E-04 0.407E-04
-.271E+02 -.208E+02 0.327E+02 0.290E+02 0.216E+02 -.349E+02 -.186E+01 -.705E+00 0.232E+01 0.394E-05 0.562E-04 0.761E-06
-.274E+02 -.293E+02 -.234E+02 0.286E+02 0.304E+02 0.260E+02 -.113E+01 -.111E+01 -.265E+01 -.429E-04 0.402E-04 -.291E-04
0.367E+02 -.100E+03 0.158E+01 -.393E+02 0.108E+03 -.202E+01 0.249E+01 -.791E+01 0.416E+00 0.140E-03 -.187E-03 -.191E-04
-----------------------------------------------------------------------------------------------
0.175E+02 -.355E+02 -.224E+02 -.213E-13 0.995E-13 -.520E-13 -.175E+02 0.355E+02 0.224E+02 0.149E-02 -.621E-03 -.408E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65979 2.40722 4.86280 0.002254 0.009737 0.013958
5.26482 4.82524 3.84405 0.024472 0.072458 -0.027108
3.21319 3.61479 6.80770 0.050719 -0.121459 0.004194
3.21413 6.09052 5.90510 -0.014448 0.028479 0.074211
3.28702 2.35571 5.75691 -0.058852 0.015030 0.029911
5.87136 3.38806 4.33973 -0.083545 0.061938 -0.040250
2.69601 5.12744 7.15225 -0.026433 0.049745 -0.001577
5.39301 6.47221 3.79424 -0.125146 0.034773 -0.109304
3.30818 1.09573 6.55026 0.016119 0.027104 -0.010069
2.10511 2.39524 4.84733 0.028605 0.001202 -0.006674
6.49878 2.70237 3.18207 0.047016 -0.019151 0.001577
6.83238 3.61290 5.45823 0.017801 -0.009192 -0.009423
1.21053 5.15304 7.23067 -0.070783 0.003349 0.036825
3.31620 5.53540 8.44060 -0.003521 -0.017230 0.029874
4.06095 7.10923 3.52091 0.182721 -0.150860 -0.002838
6.31216 6.81927 2.66389 0.002244 0.015495 0.064031
5.94983 7.01050 5.07094 0.029504 -0.018774 -0.024197
2.90740 7.01032 5.88290 -0.018728 0.017355 -0.023141
-----------------------------------------------------------------------------------
total drift: 0.024218 0.003052 -0.018585
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3541124432 eV
energy without entropy= -90.3802403308 energy(sigma->0) = -90.36282174
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.005 4.215
2 1.233 2.975 0.005 4.212
3 1.234 2.981 0.005 4.219
4 1.245 2.950 0.010 4.205
5 0.671 0.957 0.308 1.936
6 0.671 0.958 0.309 1.938
7 0.674 0.964 0.302 1.940
8 0.685 0.967 0.201 1.853
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 0.152
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.150
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.237
User time (sec): 158.409
System time (sec): 0.828
Elapsed time (sec): 159.737
Maximum memory used (kb): 892664.
Average memory used (kb): N/A
Minor page faults: 151169
Major page faults: 0
Voluntary context switches: 4551