iterations/neb0_image01_iter214_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 06:28:54
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 0.464 0.257 0.478- 6 1.64 5 1.64
2 0.556 0.477 0.351- 6 1.64 8 1.65
3 0.323 0.374 0.677- 5 1.64 7 1.64
4 0.269 0.638 0.626- 18 0.97 7 1.65
5 0.327 0.251 0.569- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.597 0.337 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.255 0.513 0.733- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.539 0.641 0.361- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.329 0.123 0.644- 5 1.49
10 0.210 0.259 0.477- 5 1.49
11 0.665 0.251 0.328- 6 1.48
12 0.684 0.369 0.543- 6 1.49
13 0.108 0.494 0.750- 7 1.49
14 0.324 0.543 0.861- 7 1.49
15 0.404 0.679 0.313- 8 1.49
16 0.643 0.707 0.277- 8 1.49
17 0.555 0.685 0.503- 8 1.50
18 0.358 0.676 0.611- 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)
0.463612010 0.256791500 0.478028560
0.555970710 0.477062350 0.350908870
0.323332620 0.374134190 0.677080170
0.269445520 0.637928840 0.626246570
0.327289120 0.250704390 0.568783780
0.596714820 0.337100220 0.426470750
0.254751850 0.512680840 0.733127130
0.539327060 0.640521320 0.360666410
0.329059800 0.122785730 0.644281730
0.210147290 0.259339640 0.477271960
0.665466260 0.250539570 0.327717030
0.683689150 0.368719220 0.543203290
0.108373530 0.494095160 0.750419810
0.323894010 0.542720980 0.861433330
0.403581730 0.678691390 0.313269590
0.643289030 0.707271230 0.277384590
0.554635200 0.685221180 0.503313110
0.357506220 0.676210060 0.611451220
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)
0.46361201 0.25679150 0.47802856
0.55597071 0.47706235 0.35090887
0.32333262 0.37413419 0.67708017
0.26944552 0.63792884 0.62624657
0.32728912 0.25070439 0.56878378
0.59671482 0.33710022 0.42647075
0.25475185 0.51268084 0.73312713
0.53932706 0.64052132 0.36066641
0.32905980 0.12278573 0.64428173
0.21014729 0.25933964 0.47727196
0.66546626 0.25053957 0.32771703
0.68368915 0.36871922 0.54320329
0.10837353 0.49409516 0.75041981
0.32389401 0.54272098 0.86143333
0.40358173 0.67869139 0.31326959
0.64328903 0.70727123 0.27738459
0.55463520 0.68522118 0.50331311
0.35750622 0.67621006 0.61145122
position of ions in cartesian coordinates (Angst):
4.63612010 2.56791500 4.78028560
5.55970710 4.77062350 3.50908870
3.23332620 3.74134190 6.77080170
2.69445520 6.37928840 6.26246570
3.27289120 2.50704390 5.68783780
5.96714820 3.37100220 4.26470750
2.54751850 5.12680840 7.33127130
5.39327060 6.40521320 3.60666410
3.29059800 1.22785730 6.44281730
2.10147290 2.59339640 4.77271960
6.65466260 2.50539570 3.27717030
6.83689150 3.68719220 5.43203290
1.08373530 4.94095160 7.50419810
3.23894010 5.42720980 8.61433330
4.03581730 6.78691390 3.13269590
6.43289030 7.07271230 2.77384590
5.54635200 6.85221180 5.03313110
3.57506220 6.76210060 6.11451220
--------------------------------------------------------------------------------------------------------
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 1338
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3657077E+03 (-0.1429986E+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 = 837.60537405
-Hartree energ DENC = -2631.96360537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85704958
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00123465
eigenvalues EBANDS = -272.51721574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.70765516 eV
energy without entropy = 365.70642051 energy(sigma->0) = 365.70724361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3624614E+03 (-0.3494272E+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 = 837.60537405
-Hartree energ DENC = -2631.96360537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85704958
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00195257
eigenvalues EBANDS = -634.97935303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.24623579 eV
energy without entropy = 3.24428322 energy(sigma->0) = 3.24558493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9867765E+02 (-0.9833286E+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 = 837.60537405
-Hartree energ DENC = -2631.96360537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85704958
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02121055
eigenvalues EBANDS = -733.67625948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.43141267 eV
energy without entropy = -95.45262323 energy(sigma->0) = -95.43848286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4799441E+01 (-0.4787735E+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 = 837.60537405
-Hartree energ DENC = -2631.96360537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85704958
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03128891
eigenvalues EBANDS = -738.48577903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23085386 eV
energy without entropy = -100.26214277 energy(sigma->0) = -100.24128350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9572991E-01 (-0.9567983E-01)
number of electron 49.9999909 magnetization
augmentation part 2.6718559 magnetization
Broyden mixing:
rms(total) = 0.22225E+01 rms(broyden)= 0.22215E+01
rms(prec ) = 0.27324E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.60537405
-Hartree energ DENC = -2631.96360537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85704958
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03085964
eigenvalues EBANDS = -738.58107966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32658377 eV
energy without entropy = -100.35744340 energy(sigma->0) = -100.33687031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8632077E+01 (-0.3090791E+01)
number of electron 49.9999921 magnetization
augmentation part 2.1090960 magnetization
Broyden mixing:
rms(total) = 0.11678E+01 rms(broyden)= 0.11674E+01
rms(prec ) = 0.13001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1692
1.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.60537405
-Hartree energ DENC = -2734.89608621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62960057
PAW double counting = 3106.70916611 -3045.12305455
entropy T*S EENTRO = 0.02474292
eigenvalues EBANDS = -632.27940044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69450635 eV
energy without entropy = -91.71924927 energy(sigma->0) = -91.70275399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8069662E+00 (-0.1831547E+00)
number of electron 49.9999923 magnetization
augmentation part 2.0220919 magnetization
Broyden mixing:
rms(total) = 0.48401E+00 rms(broyden)= 0.48394E+00
rms(prec ) = 0.58903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
1.1416 1.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.60537405
-Hartree energ DENC = -2761.05828989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72444079
PAW double counting = 4734.00675560 -4672.53170913
entropy T*S EENTRO = 0.02278182
eigenvalues EBANDS = -607.29204457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88754013 eV
energy without entropy = -90.91032195 energy(sigma->0) = -90.89513407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3759741E+00 (-0.5529510E-01)
number of electron 49.9999923 magnetization
augmentation part 2.0451901 magnetization
Broyden mixing:
rms(total) = 0.16711E+00 rms(broyden)= 0.16709E+00
rms(prec ) = 0.22629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.2025 1.1020 1.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.60537405
-Hartree energ DENC = -2775.89999475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96301735
PAW double counting = 5452.27846126 -5390.80485308
entropy T*S EENTRO = 0.02047367
eigenvalues EBANDS = -593.30919573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51156603 eV
energy without entropy = -90.53203969 energy(sigma->0) = -90.51839058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8247142E-01 (-0.1327054E-01)
number of electron 49.9999923 magnetization
augmentation part 2.0485611 magnetization
Broyden mixing:
rms(total) = 0.42287E-01 rms(broyden)= 0.42265E-01
rms(prec ) = 0.83346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5343
2.3910 1.1097 1.1097 1.5270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.60537405
-Hartree energ DENC = -2791.67350620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98729683
PAW double counting = 5759.07330493 -5697.65529813
entropy T*S EENTRO = 0.01947092
eigenvalues EBANDS = -578.42088822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42909461 eV
energy without entropy = -90.44856553 energy(sigma->0) = -90.43558492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4515590E-02 (-0.4731724E-02)
number of electron 49.9999923 magnetization
augmentation part 2.0374462 magnetization
Broyden mixing:
rms(total) = 0.32308E-01 rms(broyden)= 0.32293E-01
rms(prec ) = 0.53839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5498
2.2821 2.2821 0.9252 1.1298 1.1298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.60537405
-Hartree energ DENC = -2800.38617473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36085456
PAW double counting = 5797.03201114 -5735.62925416
entropy T*S EENTRO = 0.01882058
eigenvalues EBANDS = -570.06136167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42457902 eV
energy without entropy = -90.44339960 energy(sigma->0) = -90.43085255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4109901E-02 (-0.7887146E-03)
number of electron 49.9999923 magnetization
augmentation part 2.0410060 magnetization
Broyden mixing:
rms(total) = 0.11999E-01 rms(broyden)= 0.11996E-01
rms(prec ) = 0.30519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5510
2.6640 1.9632 1.0063 1.2306 1.2210 1.2210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.60537405
-Hartree energ DENC = -2800.97941611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28803020
PAW double counting = 5738.96903004 -5677.53066136
entropy T*S EENTRO = 0.01850278
eigenvalues EBANDS = -569.43469972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42868892 eV
energy without entropy = -90.44719169 energy(sigma->0) = -90.43485651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3391578E-02 (-0.6567879E-03)
number of electron 49.9999923 magnetization
augmentation part 2.0447811 magnetization
Broyden mixing:
rms(total) = 0.13325E-01 rms(broyden)= 0.13316E-01
rms(prec ) = 0.23175E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5086
2.6059 2.6059 0.9542 1.1258 1.1258 1.0713 1.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.60537405
-Hartree energ DENC = -2803.47415312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36788513
PAW double counting = 5742.11202809 -5680.66358984
entropy T*S EENTRO = 0.01809500
eigenvalues EBANDS = -567.03287099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43208050 eV
energy without entropy = -90.45017549 energy(sigma->0) = -90.43811216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2436212E-02 (-0.1665225E-03)
number of electron 49.9999923 magnetization
augmentation part 2.0426917 magnetization
Broyden mixing:
rms(total) = 0.75382E-02 rms(broyden)= 0.75364E-02
rms(prec ) = 0.14550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6318
3.2479 2.5795 1.9210 0.9254 1.0865 1.0865 1.1038 1.1038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.60537405
-Hartree energ DENC = -2804.43366659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36544224
PAW double counting = 5727.36054729 -5665.91111604
entropy T*S EENTRO = 0.01802818
eigenvalues EBANDS = -566.07427703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43451671 eV
energy without entropy = -90.45254489 energy(sigma->0) = -90.44052610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3194980E-02 (-0.1483663E-03)
number of electron 49.9999923 magnetization
augmentation part 2.0413101 magnetization
Broyden mixing:
rms(total) = 0.70385E-02 rms(broyden)= 0.70354E-02
rms(prec ) = 0.10253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7012
4.3268 2.4207 2.4207 1.1522 1.1522 1.0535 0.8799 0.9523 0.9523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.60537405
-Hartree energ DENC = -2805.85815937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39997122
PAW double counting = 5735.92279831 -5674.47332973
entropy T*S EENTRO = 0.01783307
eigenvalues EBANDS = -564.68735043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43771169 eV
energy without entropy = -90.45554476 energy(sigma->0) = -90.44365604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1606132E-02 (-0.2942446E-04)
number of electron 49.9999923 magnetization
augmentation part 2.0404979 magnetization
Broyden mixing:
rms(total) = 0.55741E-02 rms(broyden)= 0.55733E-02
rms(prec ) = 0.78725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7253
4.8711 2.5019 2.5019 1.0695 1.0695 1.1699 1.1062 1.1062 0.9281 0.9281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.60537405
-Hartree energ DENC = -2806.36108941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41434602
PAW double counting = 5739.29368726 -5677.84633722
entropy T*S EENTRO = 0.01772359
eigenvalues EBANDS = -564.19817331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43931782 eV
energy without entropy = -90.45704141 energy(sigma->0) = -90.44522568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1391760E-02 (-0.1124460E-03)
number of electron 49.9999923 magnetization
augmentation part 2.0427824 magnetization
Broyden mixing:
rms(total) = 0.39029E-02 rms(broyden)= 0.38967E-02
rms(prec ) = 0.54392E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8405
5.9221 2.8464 2.5852 1.7866 1.0282 1.0282 1.1165 1.1165 0.9756 0.9756
0.8645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.60537405
-Hartree energ DENC = -2806.25670943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39818230
PAW double counting = 5732.79806996 -5671.34629016
entropy T*S EENTRO = 0.01771305
eigenvalues EBANDS = -564.29220055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44070958 eV
energy without entropy = -90.45842263 energy(sigma->0) = -90.44661393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.8086336E-03 (-0.1444218E-04)
number of electron 49.9999923 magnetization
augmentation part 2.0427035 magnetization
Broyden mixing:
rms(total) = 0.33325E-02 rms(broyden)= 0.33322E-02
rms(prec ) = 0.41528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8695
6.4439 3.0559 2.3349 2.3349 1.0354 1.0354 1.1351 1.1351 1.0227 1.0227
1.0007 0.8771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.60537405
-Hartree energ DENC = -2806.31449912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39664295
PAW double counting = 5733.80548726 -5672.35465917
entropy T*S EENTRO = 0.01772997
eigenvalues EBANDS = -564.23274535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44151822 eV
energy without entropy = -90.45924818 energy(sigma->0) = -90.44742820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3304566E-03 (-0.9040746E-05)
number of electron 49.9999923 magnetization
augmentation part 2.0426170 magnetization
Broyden mixing:
rms(total) = 0.17617E-02 rms(broyden)= 0.17610E-02
rms(prec ) = 0.22446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9480
7.0081 3.5570 2.5000 2.3102 1.7616 1.0660 1.0660 1.1372 1.1372 1.0070
1.0070 0.8831 0.8831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.60537405
-Hartree energ DENC = -2806.26208464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39203715
PAW double counting = 5734.37004780 -5672.91845518
entropy T*S EENTRO = 0.01770420
eigenvalues EBANDS = -564.28162325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44184867 eV
energy without entropy = -90.45955287 energy(sigma->0) = -90.44775007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1732301E-03 (-0.9195526E-05)
number of electron 49.9999923 magnetization
augmentation part 2.0418199 magnetization
Broyden mixing:
rms(total) = 0.99996E-03 rms(broyden)= 0.99811E-03
rms(prec ) = 0.12504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9278
7.2376 4.0362 2.6366 2.1282 1.8117 1.0547 1.0547 1.1133 1.1133 1.1018
1.1018 0.9791 0.8422 0.7778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.60537405
-Hartree energ DENC = -2806.33600073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39739527
PAW double counting = 5738.48345974 -5677.03312170
entropy T*S EENTRO = 0.01769022
eigenvalues EBANDS = -564.21196994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44202190 eV
energy without entropy = -90.45971212 energy(sigma->0) = -90.44791864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2719746E-04 (-0.8051695E-06)
number of electron 49.9999923 magnetization
augmentation part 2.0418476 magnetization
Broyden mixing:
rms(total) = 0.96198E-03 rms(broyden)= 0.96189E-03
rms(prec ) = 0.11672E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9177
7.3921 4.0513 2.6048 2.1433 2.1433 1.0926 1.0926 1.1533 1.1533 1.1992
1.1992 0.9913 0.8911 0.8291 0.8291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.60537405
-Hartree energ DENC = -2806.32368403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39670806
PAW double counting = 5737.89447059 -5676.44404561
entropy T*S EENTRO = 0.01770221
eigenvalues EBANDS = -564.22372557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44204910 eV
energy without entropy = -90.45975131 energy(sigma->0) = -90.44794984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3967078E-04 (-0.7802480E-06)
number of electron 49.9999923 magnetization
augmentation part 2.0419137 magnetization
Broyden mixing:
rms(total) = 0.65590E-03 rms(broyden)= 0.65580E-03
rms(prec ) = 0.82984E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9096
7.5236 4.2691 2.6430 2.6430 2.1064 1.0894 1.0894 1.3311 1.0473 1.0473
1.1258 1.1258 0.9059 0.9059 0.9012 0.7994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.60537405
-Hartree energ DENC = -2806.31387892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39647329
PAW double counting = 5736.61610894 -5675.16568185
entropy T*S EENTRO = 0.01771390
eigenvalues EBANDS = -564.23334936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44208877 eV
energy without entropy = -90.45980267 energy(sigma->0) = -90.44799340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9858524E-05 (-0.5201241E-06)
number of electron 49.9999923 magnetization
augmentation part 2.0419137 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.60537405
-Hartree energ DENC = -2806.30168453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39578561
PAW double counting = 5736.14771923 -5674.69710606
entropy T*S EENTRO = 0.01770473
eigenvalues EBANDS = -564.24504285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44209863 eV
energy without entropy = -90.45980336 energy(sigma->0) = -90.44800020
--------------------------------------------------------------------------------------------------------
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 -79.7171 2 -79.7421 3 -79.6635 4 -79.5946 5 -93.1213
6 -93.1279 7 -92.9489 8 -92.9063 9 -39.6591 10 -39.6529
11 -39.6723 12 -39.6524 13 -39.6105 14 -39.5516 15 -39.8023
16 -39.8507 17 -39.9598 18 -43.8803
E-fermi : -5.8215 XC(G=0): -2.6571 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2074 2.00000
2 -24.0187 2.00000
3 -23.6853 2.00000
4 -23.3636 2.00000
5 -14.1325 2.00000
6 -13.4030 2.00000
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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
13.685 -16.769 -0.036 -0.019 0.001 0.046 0.024 -0.002
-16.769 20.576 0.046 0.024 -0.002 -0.058 -0.031 0.002
-0.036 0.046 -10.249 0.016 -0.039 12.660 -0.022 0.052
-0.019 0.024 0.016 -10.261 0.066 -0.022 12.677 -0.088
0.001 -0.002 -0.039 0.066 -10.350 0.052 -0.088 12.795
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0.024 -0.031 -0.022 12.677 -0.088 0.029 -15.580 0.119
-0.002 0.002 0.052 -0.088 12.795 -0.070 0.119 -15.739
total augmentation occupancy for first ion, spin component: 1
3.022 0.580 0.125 0.065 -0.005 0.051 0.026 -0.002
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0.125 0.117 2.265 -0.032 0.080 0.275 -0.022 0.054
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-0.002 -0.001 0.054 -0.091 0.413 0.015 -0.025 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 -8.01460 863.66558 -18.04761 -43.72441 -73.22474 -602.29041
Hartree 718.65349 1317.94971 769.68803 -47.71422 -38.44314 -425.70859
E(xc) -204.12423 -203.61658 -204.40850 0.06647 -0.07316 -0.36986
Local -1283.96758 -2740.37795 -1345.42234 98.18758 107.11953 1012.11279
n-local 17.07171 16.49880 16.04150 0.35760 -0.66224 -0.30710
augment 6.82712 6.77125 8.14161 -0.49923 0.31387 0.65603
Kinetic 743.10455 728.72215 763.38344 -6.67941 4.94445 15.87995
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9164914 -2.8539845 -3.0908141 -0.0056199 -0.0254203 -0.0271927
in kB -4.6727363 -4.5725893 -4.9520322 -0.0090042 -0.0407278 -0.0435675
external PRESSURE = -4.7324526 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
-----------------------------------------------------------------------------------------------
-.271E+02 0.165E+03 0.559E+02 0.277E+02 -.180E+03 -.638E+02 -.583E+00 0.148E+02 0.782E+01 -.132E-03 -.402E-03 0.185E-03
-.531E+02 -.352E+02 0.142E+03 0.485E+02 0.299E+02 -.160E+03 0.464E+01 0.530E+01 0.171E+02 0.381E-03 -.667E-04 -.101E-02
0.130E+02 0.585E+02 -.134E+03 -.520E+00 -.612E+02 0.145E+03 -.125E+02 0.262E+01 -.108E+02 0.435E-04 -.204E-03 0.435E-03
0.103E+03 -.163E+03 0.261E+02 -.137E+03 0.172E+03 -.410E+02 0.338E+02 -.887E+01 0.149E+02 -.948E-03 0.728E-03 0.258E-03
0.107E+03 0.134E+03 0.530E+00 -.110E+03 -.137E+03 -.838E+00 0.282E+01 0.245E+01 0.358E+00 -.427E-03 -.290E-03 0.453E-03
-.156E+03 0.659E+02 0.156E+02 0.160E+03 -.669E+02 -.149E+02 -.372E+01 0.103E+01 -.701E+00 0.857E-04 0.106E-02 -.675E-03
0.849E+02 -.311E+02 -.142E+03 -.863E+02 0.325E+02 0.145E+03 0.139E+01 -.131E+01 -.261E+01 -.167E-03 0.808E-03 -.299E-03
-.208E+02 -.144E+03 0.393E+02 0.202E+02 0.147E+03 -.394E+02 0.609E+00 -.311E+01 0.103E+00 0.213E-03 -.977E-03 -.310E-03
0.826E+01 0.444E+02 -.231E+02 -.822E+01 -.471E+02 0.247E+02 -.377E-01 0.275E+01 -.163E+01 -.758E-04 -.139E-03 0.982E-04
0.441E+02 0.133E+02 0.276E+02 -.466E+02 -.131E+02 -.295E+02 0.248E+01 -.178E+00 0.196E+01 -.987E-04 -.454E-04 0.569E-04
-.323E+02 0.303E+02 0.309E+02 0.337E+02 -.322E+02 -.330E+02 -.150E+01 0.188E+01 0.215E+01 0.632E-04 -.518E-04 -.136E-03
-.418E+02 -.474E+00 -.307E+02 0.436E+02 0.114E+01 0.332E+02 -.184E+01 -.654E+00 -.247E+01 0.936E-04 0.381E-04 0.102E-03
0.482E+02 0.143E+01 -.185E+02 -.514E+02 -.181E+01 0.188E+02 0.315E+01 0.384E+00 -.379E+00 -.883E-04 0.457E-04 0.357E-04
-.102E+02 -.127E+02 -.461E+02 0.117E+02 0.133E+02 0.489E+02 -.146E+01 -.629E+00 -.273E+01 0.126E-04 0.819E-04 0.903E-04
0.290E+02 -.237E+02 0.235E+02 -.319E+02 0.245E+02 -.245E+02 0.289E+01 -.800E+00 0.100E+01 -.358E-04 0.250E-04 -.670E-04
-.278E+02 -.269E+02 0.244E+02 0.300E+02 0.283E+02 -.261E+02 -.218E+01 -.141E+01 0.176E+01 0.525E-04 0.403E-04 -.108E-03
-.173E+02 -.285E+02 -.248E+02 0.177E+02 0.294E+02 0.276E+02 -.384E+00 -.901E+00 -.280E+01 0.112E-04 0.662E-04 0.988E-04
-.712E+02 -.568E+02 0.856E+01 0.786E+02 0.602E+02 -.998E+01 -.737E+01 -.343E+01 0.143E+01 -.681E-03 -.167E-03 0.168E-03
-----------------------------------------------------------------------------------------------
-.202E+02 -.995E+01 -.244E+02 0.853E-13 -.639E-13 0.711E-13 0.203E+02 0.995E+01 0.244E+02 -.170E-02 0.554E-03 -.623E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63612 2.56791 4.78029 0.011382 -0.002477 -0.007140
5.55971 4.77062 3.50909 0.014669 0.007838 -0.008595
3.23333 3.74134 6.77080 0.037045 -0.127760 -0.066042
2.69446 6.37929 6.26247 -0.033578 -0.027223 0.005313
3.27289 2.50704 5.68784 -0.018929 0.038463 0.050068
5.96715 3.37100 4.26471 0.036499 0.019404 -0.014378
2.54752 5.12681 7.33127 -0.016056 0.076660 0.032611
5.39327 6.40521 3.60666 -0.034657 -0.006866 0.006849
3.29060 1.22786 6.44282 -0.002025 -0.018108 0.006893
2.10147 2.59340 4.77272 -0.025535 0.001870 0.002403
6.65466 2.50540 3.27717 -0.001826 -0.022393 -0.022129
6.83689 3.68719 5.43203 0.004643 0.010966 0.031195
1.08374 4.94095 7.50420 0.001080 0.005297 -0.027306
3.23894 5.42721 8.61433 0.005590 0.010128 0.015899
4.03582 6.78691 3.13270 -0.018883 0.012918 -0.024170
6.43289 7.07271 2.77385 0.013759 -0.003390 0.021085
5.54635 6.85221 5.03313 0.000664 0.007068 -0.012047
3.57506 6.76210 6.11451 0.026157 0.017607 0.009490
-----------------------------------------------------------------------------------
total drift: 0.020706 -0.003466 0.002848
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4420986287 eV
energy without entropy= -90.4598033552 energy(sigma->0) = -90.44800020
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.980 0.005 4.219
2 1.234 2.975 0.005 4.213
3 1.235 2.976 0.005 4.216
4 1.245 2.944 0.010 4.200
5 0.671 0.957 0.308 1.937
6 0.671 0.959 0.310 1.940
7 0.675 0.962 0.301 1.938
8 0.687 0.978 0.205 1.869
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 0.152 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 0.151
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 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
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): 159.584
User time (sec): 158.736
System time (sec): 0.848
Elapsed time (sec): 159.777
Maximum memory used (kb): 885984.
Average memory used (kb): N/A
Minor page faults: 114562
Major page faults: 0
Voluntary context switches: 3874