iterations/neb0_image01_iter230_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 07:13:56
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 0.463 0.258 0.479- 6 1.64 5 1.64
2 0.556 0.477 0.350- 6 1.64 8 1.65
3 0.323 0.373 0.679- 5 1.64 7 1.65
4 0.270 0.637 0.626- 18 0.97 7 1.65
5 0.327 0.250 0.570- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.596 0.338 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.512 0.734- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.540 0.641 0.360- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.330 0.122 0.644- 5 1.49
10 0.210 0.259 0.479- 5 1.49
11 0.665 0.250 0.327- 6 1.48
12 0.684 0.370 0.543- 6 1.49
13 0.107 0.494 0.750- 7 1.49
14 0.323 0.543 0.862- 7 1.49
15 0.405 0.679 0.310- 8 1.49
16 0.646 0.707 0.278- 8 1.49
17 0.554 0.685 0.503- 8 1.50
18 0.358 0.675 0.612- 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)
0.463169730 0.257948770 0.478501310
0.555903380 0.477344780 0.349826830
0.322573320 0.372771580 0.679131370
0.269925010 0.636727510 0.625704860
0.327057420 0.250341640 0.569838120
0.596498400 0.337624100 0.426183360
0.254131440 0.512477030 0.733517090
0.539740580 0.640851750 0.359685230
0.330097980 0.121677730 0.644455950
0.209576930 0.259437810 0.478572700
0.664898490 0.250430010 0.327470620
0.683582630 0.369861320 0.542888570
0.107494680 0.493990860 0.749906130
0.322860610 0.543491370 0.861913870
0.404974800 0.679393670 0.310393490
0.645728680 0.707190210 0.278157680
0.553646880 0.685462570 0.502598990
0.358224940 0.675495070 0.612311730
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)
0.46316973 0.25794877 0.47850131
0.55590338 0.47734478 0.34982683
0.32257332 0.37277158 0.67913137
0.26992501 0.63672751 0.62570486
0.32705742 0.25034164 0.56983812
0.59649840 0.33762410 0.42618336
0.25413144 0.51247703 0.73351709
0.53974058 0.64085175 0.35968523
0.33009798 0.12167773 0.64445595
0.20957693 0.25943781 0.47857270
0.66489849 0.25043001 0.32747062
0.68358263 0.36986132 0.54288857
0.10749468 0.49399086 0.74990613
0.32286061 0.54349137 0.86191387
0.40497480 0.67939367 0.31039349
0.64572868 0.70719021 0.27815768
0.55364688 0.68546257 0.50259899
0.35822494 0.67549507 0.61231173
position of ions in cartesian coordinates (Angst):
4.63169730 2.57948770 4.78501310
5.55903380 4.77344780 3.49826830
3.22573320 3.72771580 6.79131370
2.69925010 6.36727510 6.25704860
3.27057420 2.50341640 5.69838120
5.96498400 3.37624100 4.26183360
2.54131440 5.12477030 7.33517090
5.39740580 6.40851750 3.59685230
3.30097980 1.21677730 6.44455950
2.09576930 2.59437810 4.78572700
6.64898490 2.50430010 3.27470620
6.83582630 3.69861320 5.42888570
1.07494680 4.93990860 7.49906130
3.22860610 5.43491370 8.61913870
4.04974800 6.79393670 3.10393490
6.45728680 7.07190210 2.78157680
5.53646880 6.85462570 5.02598990
3.58224940 6.75495070 6.12311730
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1339
Maximum index for augmentation-charges 4056 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3653235E+03 (-0.1429718E+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 = 833.45465687
-Hartree energ DENC = -2628.39580383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82747066
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00163130
eigenvalues EBANDS = -272.28924507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.32352793 eV
energy without entropy = 365.32189663 energy(sigma->0) = 365.32298416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3621070E+03 (-0.3490273E+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 = 833.45465687
-Hartree energ DENC = -2628.39580383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82747066
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00254937
eigenvalues EBANDS = -634.39714104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.21655002 eV
energy without entropy = 3.21400065 energy(sigma->0) = 3.21570023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9862924E+02 (-0.9828495E+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 = 833.45465687
-Hartree energ DENC = -2628.39580383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82747066
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02102935
eigenvalues EBANDS = -733.04486304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.41269199 eV
energy without entropy = -95.43372134 energy(sigma->0) = -95.41970177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4798991E+01 (-0.4787290E+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 = 833.45465687
-Hartree energ DENC = -2628.39580383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82747066
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03100533
eigenvalues EBANDS = -737.85383028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21168325 eV
energy without entropy = -100.24268858 energy(sigma->0) = -100.22201836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9594324E-01 (-0.9589205E-01)
number of electron 49.9999992 magnetization
augmentation part 2.6706603 magnetization
Broyden mixing:
rms(total) = 0.22183E+01 rms(broyden)= 0.22173E+01
rms(prec ) = 0.27284E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.45465687
-Hartree energ DENC = -2628.39580383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82747066
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03058514
eigenvalues EBANDS = -737.94935332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30762649 eV
energy without entropy = -100.33821163 energy(sigma->0) = -100.31782154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8616789E+01 (-0.3093016E+01)
number of electron 49.9999993 magnetization
augmentation part 2.1073789 magnetization
Broyden mixing:
rms(total) = 0.11656E+01 rms(broyden)= 0.11652E+01
rms(prec ) = 0.12977E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1669
1.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.45465687
-Hartree energ DENC = -2731.27190826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59326954
PAW double counting = 3101.09303926 -3039.50258466
entropy T*S EENTRO = 0.02340743
eigenvalues EBANDS = -631.71586888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69083750 eV
energy without entropy = -91.71424493 energy(sigma->0) = -91.69863998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8016753E+00 (-0.1829215E+00)
number of electron 49.9999993 magnetization
augmentation part 2.0207468 magnetization
Broyden mixing:
rms(total) = 0.48366E+00 rms(broyden)= 0.48359E+00
rms(prec ) = 0.58881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2627
1.1423 1.3832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.45465687
-Hartree energ DENC = -2757.27422531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67555843
PAW double counting = 4717.77795212 -4656.29506315
entropy T*S EENTRO = 0.02132475
eigenvalues EBANDS = -606.88451710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88916220 eV
energy without entropy = -90.91048695 energy(sigma->0) = -90.89627045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3756584E+00 (-0.5519434E-01)
number of electron 49.9999993 magnetization
augmentation part 2.0439541 magnetization
Broyden mixing:
rms(total) = 0.16735E+00 rms(broyden)= 0.16734E+00
rms(prec ) = 0.22668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.2036 1.1011 1.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.45465687
-Hartree energ DENC = -2772.08392945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91084811
PAW double counting = 5429.90735613 -5368.42493676
entropy T*S EENTRO = 0.01957639
eigenvalues EBANDS = -592.93222626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51350377 eV
energy without entropy = -90.53308015 energy(sigma->0) = -90.52002923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8284556E-01 (-0.1328623E-01)
number of electron 49.9999993 magnetization
augmentation part 2.0471156 magnetization
Broyden mixing:
rms(total) = 0.42220E-01 rms(broyden)= 0.42198E-01
rms(prec ) = 0.83308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5359
2.3947 1.1074 1.1074 1.5343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.45465687
-Hartree energ DENC = -2787.91613689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93899358
PAW double counting = 5736.27756342 -5674.85066651
entropy T*S EENTRO = 0.01875150
eigenvalues EBANDS = -577.98897136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43065820 eV
energy without entropy = -90.44940971 energy(sigma->0) = -90.43690871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.4559982E-02 (-0.4703445E-02)
number of electron 49.9999993 magnetization
augmentation part 2.0360376 magnetization
Broyden mixing:
rms(total) = 0.32099E-01 rms(broyden)= 0.32085E-01
rms(prec ) = 0.53538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5511
2.2919 2.2919 0.9210 1.1254 1.1254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.45465687
-Hartree energ DENC = -2796.67745031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31389947
PAW double counting = 5773.67561334 -5712.26344201
entropy T*S EENTRO = 0.01820273
eigenvalues EBANDS = -569.58272951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42609822 eV
energy without entropy = -90.44430095 energy(sigma->0) = -90.43216580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4033479E-02 (-0.7464414E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0392628 magnetization
Broyden mixing:
rms(total) = 0.12333E-01 rms(broyden)= 0.12331E-01
rms(prec ) = 0.30646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5525
2.6705 1.9466 1.0090 1.2321 1.2285 1.2285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.45465687
-Hartree energ DENC = -2797.30211087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24405998
PAW double counting = 5716.54998908 -5655.10291247
entropy T*S EENTRO = 0.01788096
eigenvalues EBANDS = -568.92684645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43013170 eV
energy without entropy = -90.44801266 energy(sigma->0) = -90.43609202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3515457E-02 (-0.6820534E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0434606 magnetization
Broyden mixing:
rms(total) = 0.13496E-01 rms(broyden)= 0.13487E-01
rms(prec ) = 0.23241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5074
2.6018 2.6018 0.9533 1.1205 1.1205 1.0768 1.0768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.45465687
-Hartree energ DENC = -2799.72317121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31912755
PAW double counting = 5718.06317726 -5656.60480460
entropy T*S EENTRO = 0.01748503
eigenvalues EBANDS = -566.59526926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43364716 eV
energy without entropy = -90.45113219 energy(sigma->0) = -90.43947550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2379547E-02 (-0.1706693E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0413995 magnetization
Broyden mixing:
rms(total) = 0.74899E-02 rms(broyden)= 0.74880E-02
rms(prec ) = 0.14509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6322
3.2537 2.5773 1.9365 0.9244 1.0850 1.0850 1.0978 1.0978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.45465687
-Hartree energ DENC = -2800.65174555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31544360
PAW double counting = 5703.23449195 -5641.77551792
entropy T*S EENTRO = 0.01744864
eigenvalues EBANDS = -565.66595549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43602670 eV
energy without entropy = -90.45347535 energy(sigma->0) = -90.44184292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3137971E-02 (-0.1446356E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0399985 magnetization
Broyden mixing:
rms(total) = 0.67793E-02 rms(broyden)= 0.67761E-02
rms(prec ) = 0.10021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7043
4.3547 2.4178 2.4178 1.1466 1.1466 1.0649 0.8865 0.9518 0.9518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.45465687
-Hartree energ DENC = -2802.05731625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34909518
PAW double counting = 5711.76439322 -5650.30560898
entropy T*S EENTRO = 0.01728078
eigenvalues EBANDS = -564.29681670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43916468 eV
energy without entropy = -90.45644546 energy(sigma->0) = -90.44492494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1706280E-02 (-0.3173354E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0390813 magnetization
Broyden mixing:
rms(total) = 0.54971E-02 rms(broyden)= 0.54962E-02
rms(prec ) = 0.77726E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7349
4.9317 2.5495 2.4641 1.0668 1.0668 1.2487 1.0850 1.0850 0.9257 0.9257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.45465687
-Hartree energ DENC = -2802.57932694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36426268
PAW double counting = 5715.87746608 -5654.42110735
entropy T*S EENTRO = 0.01717412
eigenvalues EBANDS = -563.78914760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44087096 eV
energy without entropy = -90.45804507 energy(sigma->0) = -90.44659566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1380119E-02 (-0.1044607E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0413272 magnetization
Broyden mixing:
rms(total) = 0.36772E-02 rms(broyden)= 0.36713E-02
rms(prec ) = 0.51565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8509
5.9901 2.9001 2.5669 1.8126 1.0197 1.0197 1.1167 1.1167 0.9756 0.9756
0.8662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.45465687
-Hartree energ DENC = -2802.48223043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34849697
PAW double counting = 5709.55664576 -5648.09574714
entropy T*S EENTRO = 0.01714842
eigenvalues EBANDS = -563.87637273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44225108 eV
energy without entropy = -90.45939950 energy(sigma->0) = -90.44796722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.7982848E-03 (-0.1358937E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0413240 magnetization
Broyden mixing:
rms(total) = 0.32776E-02 rms(broyden)= 0.32774E-02
rms(prec ) = 0.40923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8792
6.5030 3.0930 2.3432 2.3432 1.0357 1.0357 1.1389 1.1389 1.0098 1.0098
1.0150 0.8839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.45465687
-Hartree energ DENC = -2802.52736706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34632933
PAW double counting = 5710.36851069 -5648.90819917
entropy T*S EENTRO = 0.01716705
eigenvalues EBANDS = -563.82929826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44304936 eV
energy without entropy = -90.46021641 energy(sigma->0) = -90.44877171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3287140E-03 (-0.1017206E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0411746 magnetization
Broyden mixing:
rms(total) = 0.15219E-02 rms(broyden)= 0.15209E-02
rms(prec ) = 0.19502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9420
6.9694 3.5760 2.4909 2.3660 1.7155 1.0607 1.0607 1.1316 1.1316 0.9914
0.9914 0.8807 0.8807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.45465687
-Hartree energ DENC = -2802.48042884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34234206
PAW double counting = 5711.25432567 -5649.79336556
entropy T*S EENTRO = 0.01715215
eigenvalues EBANDS = -563.87321162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44337807 eV
energy without entropy = -90.46053023 energy(sigma->0) = -90.44909546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1547691E-03 (-0.6954960E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0404755 magnetization
Broyden mixing:
rms(total) = 0.91294E-03 rms(broyden)= 0.91150E-03
rms(prec ) = 0.11370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9285
7.2177 4.0082 2.6504 2.1782 1.8374 1.0473 1.0473 1.1138 1.1138 1.0857
1.0857 0.9807 0.8430 0.7898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.45465687
-Hartree energ DENC = -2802.54391090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34699560
PAW double counting = 5714.67305285 -5653.21323064
entropy T*S EENTRO = 0.01714305
eigenvalues EBANDS = -563.81339086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44353284 eV
energy without entropy = -90.46067589 energy(sigma->0) = -90.44924719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3191918E-04 (-0.4697413E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0404678 magnetization
Broyden mixing:
rms(total) = 0.93529E-03 rms(broyden)= 0.93521E-03
rms(prec ) = 0.11371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9554
7.5378 4.1191 2.5444 2.3062 2.3062 1.0798 1.0798 1.1299 1.1299 1.1704
1.1704 1.1497 0.9244 0.8411 0.8411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.45465687
-Hartree energ DENC = -2802.53904473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34682574
PAW double counting = 5714.32031005 -5652.86055136
entropy T*S EENTRO = 0.01715383
eigenvalues EBANDS = -563.81806636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44356476 eV
energy without entropy = -90.46071860 energy(sigma->0) = -90.44928271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.3954995E-04 (-0.7984616E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0405089 magnetization
Broyden mixing:
rms(total) = 0.57614E-03 rms(broyden)= 0.57603E-03
rms(prec ) = 0.73218E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9244
7.5778 4.3013 2.7698 2.7698 2.1132 1.0732 1.0732 1.4216 1.0554 1.0554
1.1106 1.1106 0.9207 0.8382 0.8382 0.7609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.45465687
-Hartree energ DENC = -2802.52677964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34646298
PAW double counting = 5712.94989805 -5651.49014037
entropy T*S EENTRO = 0.01716127
eigenvalues EBANDS = -563.83001468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44360431 eV
energy without entropy = -90.46076558 energy(sigma->0) = -90.44932474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6561488E-05 (-0.5841593E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0405089 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.45465687
-Hartree energ DENC = -2802.51468076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34575379
PAW double counting = 5712.58496920 -5651.12499522
entropy T*S EENTRO = 0.01715214
eigenvalues EBANDS = -563.84161809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44361087 eV
energy without entropy = -90.46076302 energy(sigma->0) = -90.44932825
--------------------------------------------------------------------------------------------------------
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 -79.6984 2 -79.7324 3 -79.6498 4 -79.6104 5 -93.1179
6 -93.1313 7 -92.9642 8 -92.9038 9 -39.6488 10 -39.6392
11 -39.6688 12 -39.6464 13 -39.6176 14 -39.5666 15 -39.8169
16 -39.8286 17 -39.9536 18 -43.8684
E-fermi : -5.8164 XC(G=0): -2.6599 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1931 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
13.683 -16.765 -0.035 -0.019 0.001 0.044 0.024 -0.001
-16.765 20.572 0.045 0.024 -0.001 -0.056 -0.030 0.002
-0.035 0.045 -10.245 0.017 -0.040 12.655 -0.022 0.053
-0.019 0.024 0.017 -10.258 0.066 -0.022 12.672 -0.089
0.001 -0.001 -0.040 0.066 -10.345 0.053 -0.089 12.789
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0.024 -0.030 -0.022 12.672 -0.089 0.030 -15.574 0.119
-0.001 0.002 0.053 -0.089 12.789 -0.071 0.119 -15.731
total augmentation occupancy for first ion, spin component: 1
3.020 0.578 0.122 0.064 -0.003 0.049 0.026 -0.001
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0.122 0.114 2.263 -0.033 0.080 0.275 -0.022 0.054
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-0.003 -0.003 0.080 -0.133 2.467 0.054 -0.091 0.412
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-0.001 -0.001 0.054 -0.091 0.412 0.015 -0.026 0.077
------------------------ 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 -11.78361 855.42755 -10.19131 -40.14267 -77.69522 -600.62177
Hartree 715.90516 1311.47991 775.12654 -45.75069 -41.40641 -425.09549
E(xc) -204.06208 -203.55970 -204.34028 0.07285 -0.07815 -0.36983
Local -1277.56209 -2725.80038 -1358.43975 92.86268 114.47330 1010.14850
n-local 17.03768 16.49884 15.98312 0.36723 -0.62923 -0.23318
augment 6.83137 6.76599 8.13528 -0.51033 0.31008 0.63484
Kinetic 742.84376 728.57948 762.93580 -6.93374 4.99670 15.60733
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2567541 -3.0752509 -3.2575545 -0.0346665 -0.0289272 0.0703937
in kB -5.2178975 -4.9270973 -5.2191799 -0.0555418 -0.0463464 0.1127832
external PRESSURE = -5.1213916 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
-----------------------------------------------------------------------------------------------
-.267E+02 0.163E+03 0.556E+02 0.272E+02 -.177E+03 -.634E+02 -.428E+00 0.144E+02 0.774E+01 -.183E-03 -.663E-03 0.195E-03
-.524E+02 -.344E+02 0.143E+03 0.477E+02 0.290E+02 -.160E+03 0.469E+01 0.540E+01 0.173E+02 0.541E-03 0.143E-03 -.917E-03
0.133E+02 0.596E+02 -.136E+03 -.105E+01 -.625E+02 0.147E+03 -.123E+02 0.288E+01 -.114E+02 0.395E-04 -.289E-03 0.459E-03
0.102E+03 -.163E+03 0.280E+02 -.135E+03 0.171E+03 -.437E+02 0.336E+02 -.859E+01 0.157E+02 -.139E-02 0.966E-03 0.714E-04
0.106E+03 0.135E+03 0.110E+01 -.109E+03 -.137E+03 -.138E+01 0.288E+01 0.234E+01 0.280E+00 -.457E-03 -.324E-03 0.473E-03
-.156E+03 0.661E+02 0.155E+02 0.159E+03 -.670E+02 -.148E+02 -.372E+01 0.100E+01 -.692E+00 0.342E-03 0.408E-03 -.327E-03
0.852E+02 -.317E+02 -.141E+03 -.867E+02 0.332E+02 0.144E+03 0.143E+01 -.148E+01 -.259E+01 -.174E-03 0.966E-03 -.476E-03
-.209E+02 -.144E+03 0.391E+02 0.203E+02 0.148E+03 -.392E+02 0.644E+00 -.305E+01 0.114E+00 0.155E-03 -.211E-03 -.282E-03
0.783E+01 0.444E+02 -.228E+02 -.778E+01 -.472E+02 0.244E+02 -.665E-01 0.275E+01 -.160E+01 -.728E-04 -.147E-03 0.975E-04
0.441E+02 0.133E+02 0.275E+02 -.466E+02 -.131E+02 -.294E+02 0.248E+01 -.191E+00 0.194E+01 -.112E-03 -.511E-04 0.473E-04
-.321E+02 0.305E+02 0.307E+02 0.335E+02 -.324E+02 -.329E+02 -.148E+01 0.189E+01 0.215E+01 0.903E-04 -.940E-04 -.137E-03
-.417E+02 -.636E+00 -.306E+02 0.435E+02 0.130E+01 0.330E+02 -.184E+01 -.665E+00 -.246E+01 0.129E-03 0.233E-04 0.131E-03
0.483E+02 0.126E+01 -.181E+02 -.514E+02 -.163E+01 0.185E+02 0.315E+01 0.384E+00 -.357E+00 -.893E-04 0.535E-04 0.181E-04
-.101E+02 -.130E+02 -.460E+02 0.115E+02 0.136E+02 0.487E+02 -.145E+01 -.648E+00 -.273E+01 0.154E-04 0.861E-04 0.952E-04
0.288E+02 -.238E+02 0.236E+02 -.317E+02 0.246E+02 -.247E+02 0.288E+01 -.810E+00 0.105E+01 -.561E-04 0.555E-04 -.788E-04
-.282E+02 -.268E+02 0.239E+02 0.304E+02 0.281E+02 -.256E+02 -.221E+01 -.139E+01 0.171E+01 0.599E-04 0.641E-04 -.107E-03
-.170E+02 -.285E+02 -.248E+02 0.173E+02 0.294E+02 0.275E+02 -.359E+00 -.898E+00 -.279E+01 0.240E-04 0.995E-04 0.116E-03
-.712E+02 -.569E+02 0.731E+01 0.785E+02 0.603E+02 -.859E+01 -.732E+01 -.344E+01 0.130E+01 -.865E-03 -.219E-03 0.171E-03
-----------------------------------------------------------------------------------------------
-.205E+02 -.990E+01 -.246E+02 -.711E-13 0.639E-13 0.101E-12 0.206E+02 0.989E+01 0.246E+02 -.200E-02 0.868E-03 -.449E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63170 2.57949 4.78501 0.002435 0.010603 0.008110
5.55903 4.77345 3.49827 0.021066 -0.021154 0.014065
3.22573 3.72772 6.79131 0.001630 -0.029819 -0.017277
2.69925 6.36728 6.25705 0.055620 0.018595 -0.015805
3.27057 2.50342 5.69838 0.024537 0.021229 -0.003108
5.96498 3.37624 4.26183 0.002342 0.018067 0.000311
2.54131 5.12477 7.33517 0.010035 -0.027612 0.017901
5.39741 6.40852 3.59685 0.040006 -0.002493 0.004545
3.30098 1.21678 6.44456 -0.009581 0.015925 -0.016463
2.09577 2.59438 4.78573 -0.006553 -0.013699 0.018607
6.64898 2.50430 3.27471 -0.014300 -0.005317 0.006077
6.83583 3.69861 5.42889 -0.006182 0.001050 0.002697
1.07495 4.93991 7.49906 0.026640 0.017515 -0.024750
3.22861 5.43491 8.61914 -0.007805 0.005163 0.004880
4.04975 6.79394 3.10393 -0.040360 0.028027 -0.031662
6.45729 7.07190 2.78158 -0.027357 -0.015479 0.037145
5.53647 6.85463 5.02599 -0.010365 0.001250 -0.021848
3.58225 6.75495 6.12312 -0.061805 -0.021850 0.016576
-----------------------------------------------------------------------------------
total drift: 0.021751 -0.010997 0.000179
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4436108739 eV
energy without entropy= -90.4607630150 energy(sigma->0) = -90.44932825
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.979 0.005 4.218
2 1.234 2.974 0.005 4.213
3 1.235 2.974 0.005 4.214
4 1.246 2.943 0.010 4.199
5 0.670 0.956 0.308 1.934
6 0.670 0.957 0.308 1.935
7 0.675 0.960 0.299 1.934
8 0.687 0.977 0.204 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 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 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 159.052
User time (sec): 158.164
System time (sec): 0.888
Elapsed time (sec): 159.213
Maximum memory used (kb): 897080.
Average memory used (kb): N/A
Minor page faults: 171849
Major page faults: 0
Voluntary context switches: 2069