./iterations/neb0_image08_iter114_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:47:49
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 0.471 0.221 0.490- 6 1.64 5 1.64
2 0.564 0.459 0.403- 6 1.64 8 1.64
3 0.326 0.351 0.678- 7 1.64 5 1.65
4 0.372 0.581 0.545- 8 1.64 7 1.64
5 0.332 0.221 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.604 0.306 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.300 0.513 0.676- 13 1.48 14 1.49 3 1.64 4 1.64
8 0.507 0.604 0.454- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.329 0.098 0.661- 5 1.49
10 0.217 0.228 0.483- 5 1.49
11 0.663 0.241 0.326- 6 1.48
12 0.699 0.314 0.560- 6 1.49
13 0.154 0.539 0.666- 7 1.48
14 0.357 0.569 0.801- 7 1.49
15 0.333 0.856 0.423- 18 0.75
16 0.474 0.681 0.331- 8 1.48
17 0.609 0.674 0.536- 8 1.49
18 0.300 0.816 0.477- 15 0.75
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)
0.471253860 0.220948610 0.489552990
0.564348290 0.459476380 0.402631210
0.326482990 0.351020210 0.677853900
0.372205510 0.580659830 0.544750540
0.332147620 0.220751230 0.577241890
0.604241850 0.306304910 0.445203130
0.299664170 0.513081110 0.675955190
0.506590670 0.604153990 0.453719720
0.328656030 0.098370370 0.661473280
0.216931370 0.227508050 0.483058830
0.662782250 0.240799100 0.326025710
0.699137690 0.313537520 0.559507670
0.153884960 0.539327250 0.665885090
0.356624230 0.569197470 0.801110920
0.332554140 0.855919530 0.422850130
0.473837910 0.680965870 0.331368920
0.609122430 0.674405930 0.535899170
0.299620200 0.816090620 0.476969650
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)
0.47125386 0.22094861 0.48955299
0.56434829 0.45947638 0.40263121
0.32648299 0.35102021 0.67785390
0.37220551 0.58065983 0.54475054
0.33214762 0.22075123 0.57724189
0.60424185 0.30630491 0.44520313
0.29966417 0.51308111 0.67595519
0.50659067 0.60415399 0.45371972
0.32865603 0.09837037 0.66147328
0.21693137 0.22750805 0.48305883
0.66278225 0.24079910 0.32602571
0.69913769 0.31353752 0.55950767
0.15388496 0.53932725 0.66588509
0.35662423 0.56919747 0.80111092
0.33255414 0.85591953 0.42285013
0.47383791 0.68096587 0.33136892
0.60912243 0.67440593 0.53589917
0.29962020 0.81609062 0.47696965
position of ions in cartesian coordinates (Angst):
4.71253860 2.20948610 4.89552990
5.64348290 4.59476380 4.02631210
3.26482990 3.51020210 6.77853900
3.72205510 5.80659830 5.44750540
3.32147620 2.20751230 5.77241890
6.04241850 3.06304910 4.45203130
2.99664170 5.13081110 6.75955190
5.06590670 6.04153990 4.53719720
3.28656030 0.98370370 6.61473280
2.16931370 2.27508050 4.83058830
6.62782250 2.40799100 3.26025710
6.99137690 3.13537520 5.59507670
1.53884960 5.39327250 6.65885090
3.56624230 5.69197470 8.01110920
3.32554140 8.55919530 4.22850130
4.73837910 6.80965870 3.31368920
6.09122430 6.74405930 5.35899170
2.99620200 8.16090620 4.76969650
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4067 (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) : 0.3760072E+03 (-0.1428403E+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 = 1094.94872547
-Hartree energ DENC = -2885.16239669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20057620
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00551646
eigenvalues EBANDS = -266.71006257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.00717685 eV
energy without entropy = 376.00166039 energy(sigma->0) = 376.00533803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3725763E+03 (-0.3596281E+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 = 1094.94872547
-Hartree energ DENC = -2885.16239669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20057620
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00476728
eigenvalues EBANDS = -639.28556361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.43092663 eV
energy without entropy = 3.42615935 energy(sigma->0) = 3.42933754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1002343E+03 (-0.9989631E+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 = 1094.94872547
-Hartree energ DENC = -2885.16239669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20057620
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01523335
eigenvalues EBANDS = -739.53032058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.80336427 eV
energy without entropy = -96.81859762 energy(sigma->0) = -96.80844205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4404501E+01 (-0.4393955E+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 = 1094.94872547
-Hartree energ DENC = -2885.16239669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20057620
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01962532
eigenvalues EBANDS = -743.93921393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.20786566 eV
energy without entropy = -101.22749098 energy(sigma->0) = -101.21440743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8667640E-01 (-0.8664321E-01)
number of electron 50.0000086 magnetization
augmentation part 2.7011996 magnetization
Broyden mixing:
rms(total) = 0.22774E+01 rms(broyden)= 0.22765E+01
rms(prec ) = 0.27797E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.94872547
-Hartree energ DENC = -2885.16239669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20057620
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01923507
eigenvalues EBANDS = -744.02550009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29454205 eV
energy without entropy = -101.31377713 energy(sigma->0) = -101.30095375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8669818E+01 (-0.3081831E+01)
number of electron 50.0000071 magnetization
augmentation part 2.1344509 magnetization
Broyden mixing:
rms(total) = 0.11938E+01 rms(broyden)= 0.11934E+01
rms(prec ) = 0.13264E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1947
1.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.94872547
-Hartree energ DENC = -2987.28085519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.02456417
PAW double counting = 3167.16974632 -3105.56702762
entropy T*S EENTRO = 0.01926061
eigenvalues EBANDS = -638.57428932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62472437 eV
energy without entropy = -92.64398498 energy(sigma->0) = -92.63114458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8750917E+00 (-0.1718043E+00)
number of electron 50.0000070 magnetization
augmentation part 2.0469050 magnetization
Broyden mixing:
rms(total) = 0.48045E+00 rms(broyden)= 0.48039E+00
rms(prec ) = 0.58468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2779
1.1154 1.4404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.94872547
-Hartree energ DENC = -3014.15625451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.22106972
PAW double counting = 4906.08472310 -4844.61482792
entropy T*S EENTRO = 0.01646453
eigenvalues EBANDS = -612.88468427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.74963269 eV
energy without entropy = -91.76609722 energy(sigma->0) = -91.75512087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3788501E+00 (-0.5505371E-01)
number of electron 50.0000071 magnetization
augmentation part 2.0661561 magnetization
Broyden mixing:
rms(total) = 0.16332E+00 rms(broyden)= 0.16330E+00
rms(prec ) = 0.22282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1950 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.94872547
-Hartree energ DENC = -3029.86125361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51775859
PAW double counting = 5678.14499141 -5616.68734865
entropy T*S EENTRO = 0.01469447
eigenvalues EBANDS = -598.08350150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.37078264 eV
energy without entropy = -91.38547710 energy(sigma->0) = -91.37568079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8308865E-01 (-0.1322129E-01)
number of electron 50.0000071 magnetization
augmentation part 2.0686365 magnetization
Broyden mixing:
rms(total) = 0.42464E-01 rms(broyden)= 0.42443E-01
rms(prec ) = 0.86094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5949
2.4576 1.0988 1.0988 1.7244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.94872547
-Hartree energ DENC = -3045.72044277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51959109
PAW double counting = 5985.75787348 -5924.35391424
entropy T*S EENTRO = 0.01455438
eigenvalues EBANDS = -583.08923258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28769398 eV
energy without entropy = -91.30224836 energy(sigma->0) = -91.29254544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8886120E-02 (-0.4755994E-02)
number of electron 50.0000071 magnetization
augmentation part 2.0576996 magnetization
Broyden mixing:
rms(total) = 0.30915E-01 rms(broyden)= 0.30902E-01
rms(prec ) = 0.53614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6552
2.4981 2.4981 0.9516 1.1642 1.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.94872547
-Hartree energ DENC = -3055.98220367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92116531
PAW double counting = 5999.41950867 -5938.03162924
entropy T*S EENTRO = 0.01488392
eigenvalues EBANDS = -573.20440951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27880786 eV
energy without entropy = -91.29369178 energy(sigma->0) = -91.28376917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4671014E-02 (-0.1442615E-02)
number of electron 50.0000071 magnetization
augmentation part 2.0655201 magnetization
Broyden mixing:
rms(total) = 0.15391E-01 rms(broyden)= 0.15383E-01
rms(prec ) = 0.30342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6673
2.8091 1.9647 1.9647 0.9483 1.1584 1.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.94872547
-Hartree energ DENC = -3057.04378023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81399496
PAW double counting = 5911.96914294 -5850.53131837
entropy T*S EENTRO = 0.01479374
eigenvalues EBANDS = -572.09018859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28347888 eV
energy without entropy = -91.29827262 energy(sigma->0) = -91.28841012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 606
total energy-change (2. order) :-0.2800972E-02 (-0.3006095E-03)
number of electron 50.0000071 magnetization
augmentation part 2.0660017 magnetization
Broyden mixing:
rms(total) = 0.12102E-01 rms(broyden)= 0.12101E-01
rms(prec ) = 0.20149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7939
3.6783 2.5835 1.9779 0.9806 1.0393 1.1489 1.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.94872547
-Hartree energ DENC = -3060.02527626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91520202
PAW double counting = 5932.60045927 -5871.16067834
entropy T*S EENTRO = 0.01474820
eigenvalues EBANDS = -569.21461140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28627985 eV
energy without entropy = -91.30102804 energy(sigma->0) = -91.29119591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.3731725E-02 (-0.1848689E-03)
number of electron 50.0000071 magnetization
augmentation part 2.0629374 magnetization
Broyden mixing:
rms(total) = 0.46142E-02 rms(broyden)= 0.46097E-02
rms(prec ) = 0.89785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8396
4.2984 2.5227 2.1617 1.3961 0.9495 1.0588 1.1647 1.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.94872547
-Hartree energ DENC = -3061.71559672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93610861
PAW double counting = 5935.70001423 -5874.26281030
entropy T*S EENTRO = 0.01479724
eigenvalues EBANDS = -567.54640129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29001157 eV
energy without entropy = -91.30480881 energy(sigma->0) = -91.29494399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3295969E-02 (-0.6048054E-04)
number of electron 50.0000071 magnetization
augmentation part 2.0627494 magnetization
Broyden mixing:
rms(total) = 0.34331E-02 rms(broyden)= 0.34309E-02
rms(prec ) = 0.56063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9286
5.4914 2.6565 2.4272 1.5511 0.9082 1.0851 1.0851 1.0762 1.0762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.94872547
-Hartree energ DENC = -3062.29087802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94187645
PAW double counting = 5941.58764599 -5880.15091172
entropy T*S EENTRO = 0.01483521
eigenvalues EBANDS = -566.97975211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29330754 eV
energy without entropy = -91.30814275 energy(sigma->0) = -91.29825261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1605390E-02 (-0.1901484E-04)
number of electron 50.0000071 magnetization
augmentation part 2.0620933 magnetization
Broyden mixing:
rms(total) = 0.39746E-02 rms(broyden)= 0.39741E-02
rms(prec ) = 0.53291E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9471
5.9938 2.7318 2.3132 1.8844 1.2034 1.2034 0.9541 0.9541 1.1165 1.1165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.94872547
-Hartree energ DENC = -3062.57985931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94983542
PAW double counting = 5944.20722721 -5882.77295303
entropy T*S EENTRO = 0.01482721
eigenvalues EBANDS = -566.69786709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29491293 eV
energy without entropy = -91.30974015 energy(sigma->0) = -91.29985534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1221256E-02 (-0.3617720E-04)
number of electron 50.0000071 magnetization
augmentation part 2.0633908 magnetization
Broyden mixing:
rms(total) = 0.18621E-02 rms(broyden)= 0.18590E-02
rms(prec ) = 0.26622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9959
6.8203 3.1947 2.5387 1.9610 1.1566 1.1566 1.1683 0.9545 0.9545 1.0250
1.0250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.94872547
-Hartree energ DENC = -3062.35562316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93209868
PAW double counting = 5934.68943716 -5873.25159982
entropy T*S EENTRO = 0.01479307
eigenvalues EBANDS = -566.90911678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29613419 eV
energy without entropy = -91.31092726 energy(sigma->0) = -91.30106521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3607300E-03 (-0.5450709E-05)
number of electron 50.0000071 magnetization
augmentation part 2.0634853 magnetization
Broyden mixing:
rms(total) = 0.14958E-02 rms(broyden)= 0.14955E-02
rms(prec ) = 0.19264E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9763
7.0318 3.3763 2.5724 2.1261 1.5359 1.0515 1.0515 1.1303 1.1303 0.9153
0.9153 0.8788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.94872547
-Hartree energ DENC = -3062.36925094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93239121
PAW double counting = 5935.98404567 -5874.54676502
entropy T*S EENTRO = 0.01480903
eigenvalues EBANDS = -566.89560153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29649492 eV
energy without entropy = -91.31130395 energy(sigma->0) = -91.30143126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.2474247E-03 (-0.4190204E-05)
number of electron 50.0000071 magnetization
augmentation part 2.0634075 magnetization
Broyden mixing:
rms(total) = 0.11940E-02 rms(broyden)= 0.11936E-02
rms(prec ) = 0.14649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0237
7.3133 4.0544 2.5174 2.5174 1.7868 1.1516 1.1516 1.0721 1.0721 0.9058
0.9058 0.9299 0.9299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.94872547
-Hartree energ DENC = -3062.33391669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93070872
PAW double counting = 5935.75091034 -5874.31351916
entropy T*S EENTRO = 0.01481543
eigenvalues EBANDS = -566.92961765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29674234 eV
energy without entropy = -91.31155777 energy(sigma->0) = -91.30168082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1094315E-03 (-0.1218703E-05)
number of electron 50.0000071 magnetization
augmentation part 2.0632337 magnetization
Broyden mixing:
rms(total) = 0.54493E-03 rms(broyden)= 0.54479E-03
rms(prec ) = 0.70005E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0146
7.5759 4.2939 2.7049 2.3714 1.8773 1.0004 1.0004 1.1845 1.1845 1.1098
1.1098 0.9349 0.9283 0.9283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.94872547
-Hartree energ DENC = -3062.33828700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93149115
PAW double counting = 5936.89081529 -5875.45383721
entropy T*S EENTRO = 0.01481416
eigenvalues EBANDS = -566.92572482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29685178 eV
energy without entropy = -91.31166594 energy(sigma->0) = -91.30178983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3255857E-04 (-0.9648229E-06)
number of electron 50.0000071 magnetization
augmentation part 2.0630540 magnetization
Broyden mixing:
rms(total) = 0.22191E-03 rms(broyden)= 0.22130E-03
rms(prec ) = 0.30802E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0051
7.7234 4.4435 2.6703 2.5451 1.7416 1.7416 0.9872 0.9872 1.1770 1.1770
1.1208 1.1208 0.9269 0.9269 0.7866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.94872547
-Hartree energ DENC = -3062.35787688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93281459
PAW double counting = 5937.39776433 -5875.96104794
entropy T*S EENTRO = 0.01481058
eigenvalues EBANDS = -566.90722568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29688433 eV
energy without entropy = -91.31169492 energy(sigma->0) = -91.30182120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 433
total energy-change (2. order) :-0.2156550E-04 (-0.4527563E-06)
number of electron 50.0000071 magnetization
augmentation part 2.0630718 magnetization
Broyden mixing:
rms(total) = 0.30164E-03 rms(broyden)= 0.30153E-03
rms(prec ) = 0.37963E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0041
7.8969 4.8406 2.7708 2.7708 1.9215 1.9215 0.9789 0.9789 1.1745 1.1745
1.1015 1.1015 0.9104 0.9104 0.8064 0.8064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.94872547
-Hartree energ DENC = -3062.35181773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93247615
PAW double counting = 5937.27007794 -5875.83327027
entropy T*S EENTRO = 0.01480969
eigenvalues EBANDS = -566.91305834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29690590 eV
energy without entropy = -91.31171559 energy(sigma->0) = -91.30184246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.5801542E-05 (-0.1060246E-06)
number of electron 50.0000071 magnetization
augmentation part 2.0630718 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.94872547
-Hartree energ DENC = -3062.34952279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93236200
PAW double counting = 5937.25855313 -5875.82173345
entropy T*S EENTRO = 0.01481022
eigenvalues EBANDS = -566.91525747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29691170 eV
energy without entropy = -91.31172193 energy(sigma->0) = -91.30184844
--------------------------------------------------------------------------------------------------------
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 -79.6915 2 -79.6662 3 -79.7246 4 -79.7664 5 -93.1495
6 -93.0963 7 -93.1762 8 -93.1173 9 -39.7051 10 -39.6602
11 -39.6953 12 -39.6431 13 -39.7243 14 -39.7299 15 -40.4030
16 -39.6713 17 -39.6541 18 -40.4255
E-fermi : -5.7363 XC(G=0): -2.5875 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3444 2.00000
2 -23.8088 2.00000
3 -23.8002 2.00000
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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
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-16.763 20.569 0.051 0.027 -0.003 -0.065 -0.034 0.004
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-0.021 0.027 0.012 -10.252 0.062 -0.016 12.664 -0.083
0.002 -0.003 -0.039 0.062 -10.347 0.052 -0.083 12.792
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total augmentation occupancy for first ion, spin component: 1
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0.142 0.131 2.266 -0.028 0.077 0.279 -0.017 0.053
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-0.004 -0.002 0.053 -0.084 0.415 0.015 -0.024 0.078
------------------------ 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 103.86580 1227.83010 -236.74930 -49.29992 -49.56102 -733.78971
Hartree 808.94112 1681.26401 572.13732 -43.10473 -34.11723 -475.06460
E(xc) -204.70413 -204.14564 -204.87677 -0.00231 -0.10665 -0.66741
Local -1492.10392 -3469.21407 -921.98663 93.99854 80.08703 1183.41761
n-local 14.88855 14.66314 15.20790 -0.07935 0.45551 0.73691
augment 7.64432 6.97785 7.87943 -0.03207 0.03961 0.78594
Kinetic 751.46440 733.45619 757.88398 -2.10890 3.26101 24.60361
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4707994 -1.6353726 -2.9710067 -0.6287431 0.0582646 0.0223512
in kB -3.9586588 -2.6201570 -4.7600796 -1.0073579 0.0933502 0.0358106
external PRESSURE = -3.7796318 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
-----------------------------------------------------------------------------------------------
-.341E+02 0.190E+03 0.648E+02 0.351E+02 -.206E+03 -.733E+02 -.109E+01 0.164E+02 0.860E+01 0.579E-04 0.256E-03 0.242E-03
-.126E+03 -.450E+02 0.167E+03 0.129E+03 0.466E+02 -.186E+03 -.326E+01 -.164E+01 0.188E+02 0.159E-03 0.310E-03 -.749E-03
0.738E+02 0.655E+02 -.195E+03 -.696E+02 -.720E+02 0.215E+03 -.417E+01 0.646E+01 -.198E+02 0.219E-05 -.136E-03 0.848E-03
0.925E+02 -.151E+03 0.107E+02 -.105E+03 0.160E+03 -.184E+02 0.122E+02 -.820E+01 0.780E+01 -.146E-03 0.311E-03 -.100E-03
0.117E+03 0.142E+03 -.116E+02 -.120E+03 -.144E+03 0.113E+02 0.278E+01 0.193E+01 0.212E+00 -.983E-03 0.608E-03 0.123E-02
-.169E+03 0.799E+02 0.380E+02 0.173E+03 -.806E+02 -.379E+02 -.327E+01 0.672E+00 -.149E+00 0.695E-03 0.140E-02 -.554E-03
0.107E+03 -.898E+02 -.135E+03 -.109E+03 0.912E+02 0.138E+03 0.184E+01 -.131E+01 -.246E+01 0.366E-03 -.529E-03 -.229E-03
-.761E+02 -.157E+03 0.574E+02 0.781E+02 0.160E+03 -.583E+02 -.182E+01 -.265E+01 0.834E+00 -.156E-03 -.720E-03 -.384E-04
0.109E+02 0.419E+02 -.282E+02 -.110E+02 -.445E+02 0.300E+02 0.762E-01 0.264E+01 -.182E+01 -.692E-04 -.627E-04 0.109E-03
0.458E+02 0.142E+02 0.276E+02 -.483E+02 -.141E+02 -.296E+02 0.244E+01 -.140E+00 0.200E+01 -.117E-03 0.163E-04 0.226E-04
-.308E+02 0.252E+02 0.392E+02 0.321E+02 -.267E+02 -.419E+02 -.127E+01 0.142E+01 0.262E+01 0.764E-04 0.215E-04 -.116E-03
-.455E+02 0.760E+01 -.296E+02 0.475E+02 -.751E+01 0.321E+02 -.202E+01 -.165E+00 -.243E+01 0.942E-04 0.703E-04 0.591E-04
0.512E+02 -.155E+02 -.102E+02 -.544E+02 0.161E+02 0.100E+02 0.315E+01 -.560E+00 0.210E+00 -.293E-04 -.162E-04 0.400E-04
-.616E+01 -.237E+02 -.489E+02 0.743E+01 0.249E+02 0.516E+02 -.122E+01 -.120E+01 -.271E+01 0.268E-04 0.413E-05 0.532E-04
0.123E+01 -.211E+02 0.246E+02 0.974E+00 0.239E+02 -.284E+02 -.223E+01 -.270E+01 0.370E+01 0.242E-04 -.910E-05 0.339E-04
0.160E+01 -.319E+02 0.433E+02 -.237E+01 0.336E+02 -.460E+02 0.698E+00 -.167E+01 0.269E+01 0.175E-04 0.718E-05 -.530E-04
-.391E+02 -.333E+02 -.188E+02 0.413E+02 0.348E+02 0.205E+02 -.217E+01 -.150E+01 -.173E+01 -.130E-04 -.983E-06 0.126E-04
0.234E+02 -.718E+01 -.778E+01 -.257E+02 0.449E+01 0.115E+02 0.226E+01 0.274E+01 -.368E+01 0.400E-04 -.101E-04 0.409E-04
-----------------------------------------------------------------------------------------------
-.292E+01 -.106E+02 -.127E+02 -.711E-14 -.888E-14 0.142E-13 0.291E+01 0.106E+02 0.127E+02 0.470E-04 0.152E-02 0.854E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71254 2.20949 4.89553 -0.077080 -0.078787 0.058411
5.64348 4.59476 4.02631 0.065527 0.010659 -0.073729
3.26483 3.51020 6.77854 0.021093 -0.070093 0.059776
3.72206 5.80660 5.44751 -0.170735 0.052666 0.096744
3.32148 2.20751 5.77242 0.028744 -0.024229 -0.027949
6.04242 3.06305 4.45203 0.000472 0.001224 0.002850
2.99664 5.13081 6.75955 0.031083 0.035461 -0.049094
5.06591 6.04154 4.53720 0.138951 -0.002497 -0.076220
3.28656 0.98370 6.61473 0.019957 0.025218 -0.023827
2.16931 2.27508 4.83059 0.004780 -0.039606 -0.019461
6.62782 2.40799 3.26026 0.033246 -0.059567 -0.019581
6.99138 3.13538 5.59508 0.056850 -0.073147 0.049042
1.53885 5.39327 6.65885 -0.038217 0.030900 -0.040341
3.56624 5.69197 8.01111 0.041073 0.014894 0.012494
3.32554 8.55920 4.22850 -0.016739 0.148891 -0.055048
4.73838 6.80966 3.31369 -0.073806 -0.002385 0.020227
6.09122 6.74406 5.35899 0.016763 -0.015331 0.025645
2.99620 8.16091 4.76970 -0.081964 0.045729 0.060061
-----------------------------------------------------------------------------------
total drift: -0.009280 -0.006270 0.003551
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2969117007 eV
energy without entropy= -91.3117219252 energy(sigma->0) = -91.30184844
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.976 0.005 4.216
2 1.236 2.978 0.005 4.219
3 1.238 2.970 0.005 4.214
4 1.234 2.979 0.005 4.218
5 0.673 0.955 0.304 1.932
6 0.673 0.961 0.310 1.944
7 0.673 0.958 0.307 1.938
8 0.673 0.960 0.309 1.943
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.25 26.17
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.666
User time (sec): 156.866
System time (sec): 0.800
Elapsed time (sec): 157.816
Maximum memory used (kb): 886740.
Average memory used (kb): N/A
Minor page faults: 107090
Major page faults: 0
Voluntary context switches: 2866