iterations/neb0_image02_iter279_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 09:31:34
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 0.455 0.268 0.487- 5 1.64 6 1.64
2 0.536 0.494 0.366- 6 1.64 8 1.65
3 0.312 0.358 0.698- 5 1.64 7 1.66
4 0.253 0.611 0.609- 18 0.98 7 1.65
5 0.325 0.241 0.583- 9 1.49 10 1.50 1 1.64 3 1.64
6 0.584 0.350 0.428- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.240 0.503 0.734- 13 1.49 14 1.49 4 1.65 3 1.66
8 0.565 0.656 0.357- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.347 0.111 0.652- 5 1.49
10 0.204 0.238 0.496- 5 1.50
11 0.643 0.268 0.318- 6 1.49
12 0.682 0.374 0.538- 6 1.49
13 0.094 0.484 0.754- 7 1.49
14 0.311 0.553 0.855- 7 1.49
15 0.439 0.721 0.314- 8 1.48
16 0.674 0.685 0.258- 8 1.49
17 0.604 0.708 0.491- 8 1.50
18 0.342 0.650 0.594- 4 0.98
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)
0.454981150 0.268104160 0.486738950
0.536057240 0.494115230 0.365582490
0.311651030 0.357500680 0.697672800
0.253138120 0.611280270 0.609370530
0.325370580 0.241090280 0.583009820
0.584133050 0.350133060 0.427562720
0.240356790 0.503092780 0.733665680
0.565427370 0.655899000 0.356500260
0.347442430 0.110519810 0.651870380
0.203567700 0.237864470 0.496199860
0.642624870 0.268120420 0.318224010
0.681878560 0.374092770 0.537996880
0.094137470 0.483708950 0.753949670
0.310883980 0.553353780 0.855010610
0.438739530 0.720778800 0.314352380
0.673851270 0.684901850 0.258308270
0.604266990 0.708041040 0.491388230
0.341578300 0.649920870 0.593654180
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)
0.45498115 0.26810416 0.48673895
0.53605724 0.49411523 0.36558249
0.31165103 0.35750068 0.69767280
0.25313812 0.61128027 0.60937053
0.32537058 0.24109028 0.58300982
0.58413305 0.35013306 0.42756272
0.24035679 0.50309278 0.73366568
0.56542737 0.65589900 0.35650026
0.34744243 0.11051981 0.65187038
0.20356770 0.23786447 0.49619986
0.64262487 0.26812042 0.31822401
0.68187856 0.37409277 0.53799688
0.09413747 0.48370895 0.75394967
0.31088398 0.55335378 0.85501061
0.43873953 0.72077880 0.31435238
0.67385127 0.68490185 0.25830827
0.60426699 0.70804104 0.49138823
0.34157830 0.64992087 0.59365418
position of ions in cartesian coordinates (Angst):
4.54981150 2.68104160 4.86738950
5.36057240 4.94115230 3.65582490
3.11651030 3.57500680 6.97672800
2.53138120 6.11280270 6.09370530
3.25370580 2.41090280 5.83009820
5.84133050 3.50133060 4.27562720
2.40356790 5.03092780 7.33665680
5.65427370 6.55899000 3.56500260
3.47442430 1.10519810 6.51870380
2.03567700 2.37864470 4.96199860
6.42624870 2.68120420 3.18224010
6.81878560 3.74092770 5.37996880
0.94137470 4.83708950 7.53949670
3.10883980 5.53353780 8.55010610
4.38739530 7.20778800 3.14352380
6.73851270 6.84901850 2.58308270
6.04266990 7.08041040 4.91388230
3.41578300 6.49920870 5.93654180
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1348
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) : 0.3651925E+03 (-0.1429239E+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 = 825.24421603
-Hartree energ DENC = -2620.84088495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75797467
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00985266
eigenvalues EBANDS = -271.68380450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.19246657 eV
energy without entropy = 365.20231923 energy(sigma->0) = 365.19575079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3628223E+03 (-0.3505681E+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 = 825.24421603
-Hartree energ DENC = -2620.84088495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75797467
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00285749
eigenvalues EBANDS = -634.51884660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.37013462 eV
energy without entropy = 2.36727713 energy(sigma->0) = 2.36918212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9788305E+02 (-0.9754051E+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 = 825.24421603
-Hartree energ DENC = -2620.84088495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75797467
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02108908
eigenvalues EBANDS = -732.42012482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.51291200 eV
energy without entropy = -95.53400109 energy(sigma->0) = -95.51994170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4689433E+01 (-0.4678296E+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 = 825.24421603
-Hartree energ DENC = -2620.84088495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75797467
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02716518
eigenvalues EBANDS = -737.11563387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20234496 eV
energy without entropy = -100.22951014 energy(sigma->0) = -100.21140002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9341719E-01 (-0.9338270E-01)
number of electron 49.9999957 magnetization
augmentation part 2.6675647 magnetization
Broyden mixing:
rms(total) = 0.22160E+01 rms(broyden)= 0.22150E+01
rms(prec ) = 0.27276E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.24421603
-Hartree energ DENC = -2620.84088495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75797467
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02681984
eigenvalues EBANDS = -737.20870571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29576215 eV
energy without entropy = -100.32258198 energy(sigma->0) = -100.30470209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8634438E+01 (-0.3094213E+01)
number of electron 49.9999965 magnetization
augmentation part 2.1035957 magnetization
Broyden mixing:
rms(total) = 0.11676E+01 rms(broyden)= 0.11673E+01
rms(prec ) = 0.13003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1637
1.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.24421603
-Hartree energ DENC = -2723.82383069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.52881095
PAW double counting = 3097.71989975 -3036.12472331
entropy T*S EENTRO = 0.02370993
eigenvalues EBANDS = -630.86455844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66132459 eV
energy without entropy = -91.68503452 energy(sigma->0) = -91.66922790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8147159E+00 (-0.1799129E+00)
number of electron 49.9999965 magnetization
augmentation part 2.0169638 magnetization
Broyden mixing:
rms(total) = 0.48422E+00 rms(broyden)= 0.48415E+00
rms(prec ) = 0.59003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2578
1.1408 1.3747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.24421603
-Hartree energ DENC = -2749.75922864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.60804564
PAW double counting = 4711.70346725 -4650.21101536
entropy T*S EENTRO = 0.02037522
eigenvalues EBANDS = -606.08762006
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84660873 eV
energy without entropy = -90.86698395 energy(sigma->0) = -90.85340047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3783281E+00 (-0.5545616E-01)
number of electron 49.9999965 magnetization
augmentation part 2.0402989 magnetization
Broyden mixing:
rms(total) = 0.16916E+00 rms(broyden)= 0.16914E+00
rms(prec ) = 0.22884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4664
2.2005 1.0993 1.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.24421603
-Hartree energ DENC = -2764.52310194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.84206332
PAW double counting = 5416.07275474 -5354.57853061
entropy T*S EENTRO = 0.01915159
eigenvalues EBANDS = -592.17998497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46828064 eV
energy without entropy = -90.48743223 energy(sigma->0) = -90.47466451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8352432E-01 (-0.1338708E-01)
number of electron 49.9999965 magnetization
augmentation part 2.0434364 magnetization
Broyden mixing:
rms(total) = 0.42711E-01 rms(broyden)= 0.42688E-01
rms(prec ) = 0.83463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5395
2.4070 1.1038 1.1038 1.5433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.24421603
-Hartree energ DENC = -2780.40869271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.87862793
PAW double counting = 5723.69271664 -5662.25336388
entropy T*S EENTRO = 0.01838957
eigenvalues EBANDS = -577.19180110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38475632 eV
energy without entropy = -90.40314589 energy(sigma->0) = -90.39088618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4118300E-02 (-0.4839310E-02)
number of electron 49.9999966 magnetization
augmentation part 2.0326501 magnetization
Broyden mixing:
rms(total) = 0.32573E-01 rms(broyden)= 0.32559E-01
rms(prec ) = 0.53607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5351
2.2615 2.2615 0.9149 1.1189 1.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.24421603
-Hartree energ DENC = -2789.14954374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25646481
PAW double counting = 5762.80288509 -5701.37775597
entropy T*S EENTRO = 0.01774846
eigenvalues EBANDS = -568.80980390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38063802 eV
energy without entropy = -90.39838648 energy(sigma->0) = -90.38655418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3650939E-02 (-0.7422717E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0354974 magnetization
Broyden mixing:
rms(total) = 0.12459E-01 rms(broyden)= 0.12457E-01
rms(prec ) = 0.31065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5469
2.6571 1.9787 1.0209 1.1731 1.2259 1.2259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.24421603
-Hartree energ DENC = -2789.57148990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18267620
PAW double counting = 5707.83952916 -5646.38103375
entropy T*S EENTRO = 0.01743908
eigenvalues EBANDS = -568.35077697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38428896 eV
energy without entropy = -90.40172804 energy(sigma->0) = -90.39010199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3389191E-02 (-0.7463711E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0399989 magnetization
Broyden mixing:
rms(total) = 0.14121E-01 rms(broyden)= 0.14111E-01
rms(prec ) = 0.24058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5085
2.6172 2.6172 0.9699 1.1342 1.1342 1.0434 1.0434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.24421603
-Hartree energ DENC = -2791.93135137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25267771
PAW double counting = 5706.45987892 -5644.98804844
entropy T*S EENTRO = 0.01701389
eigenvalues EBANDS = -566.07721609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38767815 eV
energy without entropy = -90.40469204 energy(sigma->0) = -90.39334945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2246768E-02 (-0.2130357E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0376832 magnetization
Broyden mixing:
rms(total) = 0.78872E-02 rms(broyden)= 0.78847E-02
rms(prec ) = 0.14931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6066
3.1195 2.5496 1.9413 0.9338 1.0868 1.0868 1.0676 1.0676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.24421603
-Hartree energ DENC = -2792.87668722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25012030
PAW double counting = 5692.11711670 -5630.64505552
entropy T*S EENTRO = 0.01696403
eigenvalues EBANDS = -565.13175045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38992492 eV
energy without entropy = -90.40688895 energy(sigma->0) = -90.39557960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3070807E-02 (-0.1419989E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0362475 magnetization
Broyden mixing:
rms(total) = 0.71561E-02 rms(broyden)= 0.71531E-02
rms(prec ) = 0.10476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6930
4.2761 2.4199 2.4199 1.1474 1.1474 1.0843 0.8918 0.9250 0.9250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.24421603
-Hartree energ DENC = -2794.30738341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28786341
PAW double counting = 5702.09133285 -5640.61951414
entropy T*S EENTRO = 0.01678922
eigenvalues EBANDS = -563.74145088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39299573 eV
energy without entropy = -90.40978495 energy(sigma->0) = -90.39859213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1673589E-02 (-0.3182477E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0353640 magnetization
Broyden mixing:
rms(total) = 0.60506E-02 rms(broyden)= 0.60499E-02
rms(prec ) = 0.84054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7280
4.9096 2.5401 2.4715 1.0345 1.0345 1.3218 1.0936 1.0936 0.8902 0.8902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.24421603
-Hartree energ DENC = -2794.84536123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30170815
PAW double counting = 5705.16376402 -5643.69400909
entropy T*S EENTRO = 0.01669858
eigenvalues EBANDS = -563.21683696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39466932 eV
energy without entropy = -90.41136790 energy(sigma->0) = -90.40023551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1300522E-02 (-0.9812670E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0375302 magnetization
Broyden mixing:
rms(total) = 0.30365E-02 rms(broyden)= 0.30300E-02
rms(prec ) = 0.44309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8376
6.0089 2.8539 2.5477 1.7870 1.0109 1.0109 1.0989 1.0989 0.9562 0.9562
0.8840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.24421603
-Hartree energ DENC = -2794.75404467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28605966
PAW double counting = 5698.97863016 -5637.50436767
entropy T*S EENTRO = 0.01668437
eigenvalues EBANDS = -563.29829892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39596984 eV
energy without entropy = -90.41265420 energy(sigma->0) = -90.40153129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7514124E-03 (-0.1315292E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0376495 magnetization
Broyden mixing:
rms(total) = 0.34415E-02 rms(broyden)= 0.34413E-02
rms(prec ) = 0.42924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8343
6.3386 3.0159 2.4005 2.1366 1.0108 1.0108 1.1464 1.1464 0.9585 0.9585
0.9471 0.9415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.24421603
-Hartree energ DENC = -2794.77964067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28274198
PAW double counting = 5699.10563204 -5637.63149341
entropy T*S EENTRO = 0.01670093
eigenvalues EBANDS = -563.27002934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39672125 eV
energy without entropy = -90.41342219 energy(sigma->0) = -90.40228823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3325411E-03 (-0.6175973E-05)
number of electron 49.9999965 magnetization
augmentation part 2.0377093 magnetization
Broyden mixing:
rms(total) = 0.21769E-02 rms(broyden)= 0.21767E-02
rms(prec ) = 0.27756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9235
6.7910 3.6175 2.5806 2.2594 1.7416 1.0509 1.0509 1.0973 1.0973 0.9737
0.9737 0.8858 0.8858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.24421603
-Hartree energ DENC = -2794.71690595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27792638
PAW double counting = 5700.25441394 -5638.77936911
entropy T*S EENTRO = 0.01668959
eigenvalues EBANDS = -563.32917587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39705379 eV
energy without entropy = -90.41374338 energy(sigma->0) = -90.40261699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1611514E-03 (-0.1166338E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0368536 magnetization
Broyden mixing:
rms(total) = 0.99657E-03 rms(broyden)= 0.99411E-03
rms(prec ) = 0.12504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9126
7.2531 3.9005 2.6268 2.2701 1.6879 1.0479 1.0479 1.0520 1.0520 1.0936
1.0936 0.9761 0.8685 0.8068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.24421603
-Hartree energ DENC = -2794.79722338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28339724
PAW double counting = 5704.12929360 -5642.65572660
entropy T*S EENTRO = 0.01669206
eigenvalues EBANDS = -563.25301510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39721494 eV
energy without entropy = -90.41390700 energy(sigma->0) = -90.40277896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3289706E-04 (-0.8726263E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0368624 magnetization
Broyden mixing:
rms(total) = 0.86715E-03 rms(broyden)= 0.86708E-03
rms(prec ) = 0.10539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8989
7.3461 3.8723 2.5306 2.5306 1.8141 1.0864 1.0864 1.0997 1.0997 1.1587
1.1587 1.1047 0.9508 0.8222 0.8222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.24421603
-Hartree energ DENC = -2794.78370633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28277705
PAW double counting = 5703.39582171 -5641.92222286
entropy T*S EENTRO = 0.01670117
eigenvalues EBANDS = -563.26598580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39724784 eV
energy without entropy = -90.41394901 energy(sigma->0) = -90.40281490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.3747590E-04 (-0.9398184E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0369104 magnetization
Broyden mixing:
rms(total) = 0.42893E-03 rms(broyden)= 0.42872E-03
rms(prec ) = 0.53609E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9374
7.5809 4.2253 2.7657 2.7657 1.9474 1.4191 1.0982 1.0982 1.1407 1.1407
1.1473 1.1473 0.9285 0.8872 0.8872 0.8182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.24421603
-Hartree energ DENC = -2794.77155954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28241951
PAW double counting = 5702.16747339 -5640.69389426
entropy T*S EENTRO = 0.01670558
eigenvalues EBANDS = -563.27779722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39728532 eV
energy without entropy = -90.41399090 energy(sigma->0) = -90.40285384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.9298994E-05 (-0.4594988E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0369104 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.24421603
-Hartree energ DENC = -2794.76403337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28204370
PAW double counting = 5701.84969185 -5640.37597484
entropy T*S EENTRO = 0.01669528
eigenvalues EBANDS = -563.28508446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39729461 eV
energy without entropy = -90.41398989 energy(sigma->0) = -90.40285971
--------------------------------------------------------------------------------------------------------
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 -79.6570 2 -79.7437 3 -79.5973 4 -79.6726 5 -93.0626
6 -93.1409 7 -93.0070 8 -92.8723 9 -39.5684 10 -39.5585
11 -39.6520 12 -39.6522 13 -39.6665 14 -39.6209 15 -39.8282
16 -39.8635 17 -39.8750 18 -43.9241
E-fermi : -5.7868 XC(G=0): -2.6814 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1994 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.678 -16.759 -0.027 -0.018 0.000 0.034 0.023 -0.000
-16.759 20.564 0.034 0.023 -0.000 -0.043 -0.029 0.001
-0.027 0.034 -10.239 0.025 -0.048 12.646 -0.034 0.064
-0.018 0.023 0.025 -10.254 0.069 -0.034 12.667 -0.092
0.000 -0.000 -0.048 0.069 -10.326 0.064 -0.092 12.763
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0.023 -0.029 -0.034 12.667 -0.092 0.046 -15.565 0.124
-0.000 0.001 0.064 -0.092 12.763 -0.086 0.124 -15.695
total augmentation occupancy for first ion, spin component: 1
3.025 0.581 0.093 0.063 -0.003 0.037 0.026 -0.001
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0.093 0.087 2.273 -0.051 0.096 0.280 -0.035 0.066
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-0.001 -0.000 0.066 -0.095 0.399 0.019 -0.027 0.074
------------------------ 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 18.97833 816.65118 -10.38737 10.44748 -159.89816 -605.20400
Hartree 750.64209 1280.88868 763.23276 -23.59145 -91.37333 -425.22771
E(xc) -204.01513 -203.49970 -204.26054 0.15112 -0.18157 -0.35438
Local -1343.58723 -2657.67976 -1344.75823 23.45574 242.70002 1013.85171
n-local 17.01236 16.39599 16.50313 0.43121 -0.29828 -0.43480
augment 6.82466 6.82672 7.99917 -0.62482 0.42560 0.68905
Kinetic 742.83213 729.74831 761.00991 -10.45848 8.49418 16.62493
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7797390 -3.1355375 -3.1281109 -0.1892014 -0.1315496 -0.0551994
in kB -6.0558121 -5.0236871 -5.0117884 -0.3031341 -0.2107657 -0.0884392
external PRESSURE = -5.3637625 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
-----------------------------------------------------------------------------------------------
-.312E+02 0.150E+03 0.592E+02 0.313E+02 -.161E+03 -.667E+02 0.370E-01 0.111E+02 0.739E+01 0.417E-04 -.596E-03 0.407E-03
-.162E+02 -.435E+02 0.122E+03 0.711E+00 0.397E+02 -.133E+03 0.156E+02 0.378E+01 0.107E+02 0.727E-03 0.394E-03 0.382E-03
0.145E+02 0.694E+02 -.160E+03 -.365E+01 -.737E+02 0.176E+03 -.110E+02 0.457E+01 -.159E+02 0.371E-03 -.468E-03 0.588E-03
0.111E+03 -.155E+03 0.489E+02 -.144E+03 0.161E+03 -.668E+02 0.340E+02 -.553E+01 0.179E+02 -.839E-03 0.866E-03 -.243E-03
0.925E+02 0.147E+03 -.653E+00 -.949E+02 -.149E+03 0.438E+00 0.234E+01 0.238E+01 0.133E+00 0.269E-05 0.162E-04 0.581E-03
-.153E+03 0.661E+02 0.281E+02 0.157E+03 -.671E+02 -.280E+02 -.398E+01 0.771E+00 0.122E-01 0.189E-03 -.375E-03 0.317E-03
0.861E+02 -.434E+02 -.141E+03 -.874E+02 0.453E+02 0.143E+03 0.139E+01 -.222E+01 -.210E+01 0.451E-04 0.310E-03 -.503E-03
-.487E+02 -.142E+03 0.437E+02 0.488E+02 0.145E+03 -.438E+02 -.854E-01 -.308E+01 0.882E-01 0.608E-04 0.512E-03 0.432E-04
0.135E+01 0.455E+02 -.217E+02 -.914E+00 -.482E+02 0.231E+02 -.470E+00 0.276E+01 -.145E+01 -.187E-04 -.142E-03 0.107E-03
0.436E+02 0.176E+02 0.257E+02 -.461E+02 -.177E+02 -.275E+02 0.253E+01 0.747E-01 0.183E+01 -.972E-04 -.555E-04 0.435E-04
-.291E+02 0.291E+02 0.346E+02 0.304E+02 -.309E+02 -.370E+02 -.125E+01 0.177E+01 0.235E+01 0.716E-04 -.158E-03 -.871E-04
-.431E+02 0.138E+01 -.279E+02 0.451E+02 -.893E+00 0.302E+02 -.204E+01 -.480E+00 -.231E+01 0.104E-03 -.233E-04 0.156E-03
0.477E+02 0.775E+00 -.191E+02 -.507E+02 -.116E+01 0.195E+02 0.313E+01 0.409E+00 -.434E+00 -.112E-03 0.188E-04 0.133E-04
-.103E+02 -.191E+02 -.445E+02 0.118E+02 0.201E+02 0.470E+02 -.149E+01 -.106E+01 -.257E+01 0.341E-04 0.845E-04 0.616E-04
0.240E+02 -.293E+02 0.207E+02 -.267E+02 0.307E+02 -.216E+02 0.271E+01 -.137E+01 0.908E+00 -.488E-04 0.126E-03 -.184E-06
-.301E+02 -.187E+02 0.279E+02 0.324E+02 0.194E+02 -.300E+02 -.227E+01 -.612E+00 0.206E+01 0.572E-04 0.102E-03 -.894E-04
-.202E+02 -.278E+02 -.255E+02 0.210E+02 0.289E+02 0.282E+02 -.822E+00 -.108E+01 -.273E+01 -.122E-04 0.972E-04 0.108E-03
-.689E+02 -.568E+02 0.118E+02 0.758E+02 0.601E+02 -.133E+02 -.719E+01 -.334E+01 0.149E+01 -.557E-03 -.119E-03 0.121E-03
-----------------------------------------------------------------------------------------------
-.311E+02 -.890E+01 -.174E+02 0.284E-13 0.135E-12 0.444E-13 0.311E+02 0.890E+01 0.174E+02 0.177E-04 0.590E-03 0.200E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.54981 2.68104 4.86739 0.192169 0.096621 -0.132283
5.36057 4.94115 3.65582 0.052460 -0.022278 -0.013508
3.11651 3.57501 6.97673 -0.175620 0.294976 0.124676
2.53138 6.11280 6.09371 0.297214 0.153617 -0.066147
3.25371 2.41090 5.83010 -0.032309 -0.153761 -0.081599
5.84133 3.50133 4.27563 -0.106947 -0.203553 0.112561
2.40357 5.03093 7.33666 0.131089 -0.313819 0.010285
5.65427 6.55899 3.56500 -0.037695 -0.016457 0.010207
3.47442 1.10520 6.51870 -0.037527 0.100086 -0.018580
2.03568 2.37864 4.96200 0.066207 0.015540 0.084736
6.42625 2.68120 3.18224 -0.006814 0.013889 0.019576
6.81879 3.74093 5.37997 -0.020421 0.007982 -0.032343
0.94137 4.83709 7.53950 0.071470 0.025773 -0.017212
3.10884 5.53354 8.55011 -0.046899 -0.028768 -0.002566
4.38740 7.20779 3.14352 -0.056041 0.091723 -0.046751
6.73851 6.84902 2.58308 0.006122 0.006227 0.019780
6.04267 7.08041 4.91388 0.019317 0.005980 -0.000032
3.41578 6.49921 5.93654 -0.315775 -0.073778 0.029200
-----------------------------------------------------------------------------------
total drift: -0.010030 -0.005826 -0.001319
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3972946149 eV
energy without entropy= -90.4139898950 energy(sigma->0) = -90.40285971
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.983 0.004 4.220
2 1.235 2.974 0.005 4.214
3 1.237 2.967 0.005 4.209
4 1.247 2.938 0.011 4.195
5 0.670 0.956 0.310 1.935
6 0.669 0.956 0.309 1.934
7 0.676 0.956 0.293 1.924
8 0.688 0.982 0.204 1.874
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.72 1.14 26.03
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 158.535
User time (sec): 157.723
System time (sec): 0.812
Elapsed time (sec): 158.595
Maximum memory used (kb): 895204.
Average memory used (kb): N/A
Minor page faults: 171595
Major page faults: 0
Voluntary context switches: 2340