iterations/neb0_image06_iter170_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 04:25:06
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 0.474 0.227 0.486- 6 1.64 5 1.64
2 0.568 0.472 0.447- 6 1.62 8 1.62
3 0.305 0.355 0.661- 7 1.64 5 1.65
4 0.331 0.576 0.508- 7 1.66 8 1.70
5 0.332 0.221 0.567- 9 1.48 10 1.48 1 1.64 3 1.65
6 0.608 0.315 0.453- 11 1.49 12 1.49 2 1.62 1 1.64
7 0.286 0.518 0.657- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.486 0.612 0.445- 16 1.49 17 1.51 2 1.62 4 1.70
9 0.338 0.106 0.660- 5 1.48
10 0.225 0.206 0.465- 5 1.48
11 0.662 0.282 0.318- 6 1.49
12 0.708 0.296 0.563- 6 1.49
13 0.143 0.542 0.697- 7 1.50
14 0.375 0.583 0.757- 7 1.49
15 0.393 0.819 0.515- 18 0.76
16 0.471 0.657 0.304- 8 1.49
17 0.579 0.704 0.519- 8 1.51
18 0.327 0.780 0.510- 15 0.76
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)
0.474447480 0.227196170 0.486382070
0.567908770 0.472107670 0.446628440
0.304711750 0.354626640 0.660750090
0.331383570 0.575597120 0.507863790
0.331657260 0.221312950 0.567303840
0.608241050 0.315340800 0.453021730
0.285586620 0.517864720 0.656879910
0.485522340 0.611964020 0.444835130
0.337979180 0.106372090 0.659623340
0.224927590 0.206379120 0.465275800
0.662413520 0.282380370 0.317744620
0.707885140 0.295538340 0.562611370
0.142848290 0.542349670 0.696769340
0.374675480 0.583330380 0.757212610
0.392824690 0.818702880 0.515179900
0.470590260 0.657257230 0.304058990
0.579427570 0.703766840 0.519301420
0.327055370 0.780430840 0.509615660
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)
0.47444748 0.22719617 0.48638207
0.56790877 0.47210767 0.44662844
0.30471175 0.35462664 0.66075009
0.33138357 0.57559712 0.50786379
0.33165726 0.22131295 0.56730384
0.60824105 0.31534080 0.45302173
0.28558662 0.51786472 0.65687991
0.48552234 0.61196402 0.44483513
0.33797918 0.10637209 0.65962334
0.22492759 0.20637912 0.46527580
0.66241352 0.28238037 0.31774462
0.70788514 0.29553834 0.56261137
0.14284829 0.54234967 0.69676934
0.37467548 0.58333038 0.75721261
0.39282469 0.81870288 0.51517990
0.47059026 0.65725723 0.30405899
0.57942757 0.70376684 0.51930142
0.32705537 0.78043084 0.50961566
position of ions in cartesian coordinates (Angst):
4.74447480 2.27196170 4.86382070
5.67908770 4.72107670 4.46628440
3.04711750 3.54626640 6.60750090
3.31383570 5.75597120 5.07863790
3.31657260 2.21312950 5.67303840
6.08241050 3.15340800 4.53021730
2.85586620 5.17864720 6.56879910
4.85522340 6.11964020 4.44835130
3.37979180 1.06372090 6.59623340
2.24927590 2.06379120 4.65275800
6.62413520 2.82380370 3.17744620
7.07885140 2.95538340 5.62611370
1.42848290 5.42349670 6.96769340
3.74675480 5.83330380 7.57212610
3.92824690 8.18702880 5.15179900
4.70590260 6.57257230 3.04058990
5.79427570 7.03766840 5.19301420
3.27055370 7.80430840 5.09615660
--------------------------------------------------------------------------------------------------------
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 1344
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 : 640
total energy-change (2. order) : 0.3710455E+03 (-0.1434524E+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 = 1141.27277127
-Hartree energ DENC = -2932.49687679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41958747
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01926448
eigenvalues EBANDS = -270.85556109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.04547436 eV
energy without entropy = 371.06473884 energy(sigma->0) = 371.05189585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3676335E+03 (-0.3558719E+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 = 1141.27277127
-Hartree energ DENC = -2932.49687679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41958747
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00466873
eigenvalues EBANDS = -638.51297444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.41199422 eV
energy without entropy = 3.40732549 energy(sigma->0) = 3.41043798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.9939642E+02 (-0.9906147E+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 = 1141.27277127
-Hartree energ DENC = -2932.49687679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41958747
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01759824
eigenvalues EBANDS = -737.92231989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.98442172 eV
energy without entropy = -96.00201996 energy(sigma->0) = -95.99028780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4541879E+01 (-0.4529970E+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 = 1141.27277127
-Hartree energ DENC = -2932.49687679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41958747
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02538861
eigenvalues EBANDS = -742.47198901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52630047 eV
energy without entropy = -100.55168908 energy(sigma->0) = -100.53476334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8995134E-01 (-0.8990256E-01)
number of electron 49.9999884 magnetization
augmentation part 2.6964227 magnetization
Broyden mixing:
rms(total) = 0.22591E+01 rms(broyden)= 0.22582E+01
rms(prec ) = 0.27599E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.27277127
-Hartree energ DENC = -2932.49687679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41958747
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02511590
eigenvalues EBANDS = -742.56166764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.61625180 eV
energy without entropy = -100.64136771 energy(sigma->0) = -100.62462377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8568693E+01 (-0.3067209E+01)
number of electron 49.9999901 magnetization
augmentation part 2.1312036 magnetization
Broyden mixing:
rms(total) = 0.11820E+01 rms(broyden)= 0.11817E+01
rms(prec ) = 0.13127E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
1.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.27277127
-Hartree energ DENC = -3034.18577324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.14395813
PAW double counting = 3142.91447702 -3081.28983038
entropy T*S EENTRO = 0.02523650
eigenvalues EBANDS = -637.56354952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.04755902 eV
energy without entropy = -92.07279552 energy(sigma->0) = -92.05597119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8238336E+00 (-0.1732318E+00)
number of electron 49.9999902 magnetization
augmentation part 2.0411196 magnetization
Broyden mixing:
rms(total) = 0.48011E+00 rms(broyden)= 0.48004E+00
rms(prec ) = 0.58481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2683
1.1230 1.4137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.27277127
-Hartree energ DENC = -3061.03826830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.27084416
PAW double counting = 4841.73783397 -4780.23763709
entropy T*S EENTRO = 0.02203354
eigenvalues EBANDS = -611.88645420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22372546 eV
energy without entropy = -91.24575900 energy(sigma->0) = -91.23106997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3745459E+00 (-0.5374924E-01)
number of electron 49.9999902 magnetization
augmentation part 2.0624030 magnetization
Broyden mixing:
rms(total) = 0.16773E+00 rms(broyden)= 0.16771E+00
rms(prec ) = 0.22866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.1889 1.1098 1.1098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.27277127
-Hartree energ DENC = -3076.48695857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50714216
PAW double counting = 5573.77816093 -5512.28020106
entropy T*S EENTRO = 0.01856617
eigenvalues EBANDS = -597.29381162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84917954 eV
energy without entropy = -90.86774571 energy(sigma->0) = -90.85536826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8976175E-01 (-0.1307077E-01)
number of electron 49.9999902 magnetization
augmentation part 2.0637249 magnetization
Broyden mixing:
rms(total) = 0.42156E-01 rms(broyden)= 0.42132E-01
rms(prec ) = 0.86681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5256
2.3780 1.0914 1.0914 1.5417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.27277127
-Hartree energ DENC = -3092.86800295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52296553
PAW double counting = 5875.42804694 -5813.98616967
entropy T*S EENTRO = 0.01709611
eigenvalues EBANDS = -581.78127620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75941779 eV
energy without entropy = -90.77651390 energy(sigma->0) = -90.76511649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.9932772E-02 (-0.3544647E-02)
number of electron 49.9999902 magnetization
augmentation part 2.0553294 magnetization
Broyden mixing:
rms(total) = 0.28036E-01 rms(broyden)= 0.28026E-01
rms(prec ) = 0.53931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6511
2.5023 2.5023 0.9521 1.1495 1.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.27277127
-Hartree energ DENC = -3101.80668198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87153015
PAW double counting = 5889.41778078 -5827.98679243
entropy T*S EENTRO = 0.01687656
eigenvalues EBANDS = -573.17012056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74948502 eV
energy without entropy = -90.76636158 energy(sigma->0) = -90.75511054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4025351E-02 (-0.9041277E-03)
number of electron 49.9999902 magnetization
augmentation part 2.0605789 magnetization
Broyden mixing:
rms(total) = 0.14039E-01 rms(broyden)= 0.14032E-01
rms(prec ) = 0.30033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5875
2.6618 2.1522 1.3960 0.9800 1.1675 1.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.27277127
-Hartree energ DENC = -3104.63035154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84676384
PAW double counting = 5812.48083000 -5751.00831664
entropy T*S EENTRO = 0.01673710
eigenvalues EBANDS = -570.36709558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75351037 eV
energy without entropy = -90.77024747 energy(sigma->0) = -90.75908940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2619232E-02 (-0.1885090E-03)
number of electron 49.9999902 magnetization
augmentation part 2.0591476 magnetization
Broyden mixing:
rms(total) = 0.83596E-02 rms(broyden)= 0.83584E-02
rms(prec ) = 0.19579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7640
3.5440 2.5202 2.0454 1.1287 1.1287 0.9905 0.9905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.27277127
-Hartree energ DENC = -3107.10529935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93340123
PAW double counting = 5830.82565264 -5769.35429465
entropy T*S EENTRO = 0.01644319
eigenvalues EBANDS = -567.97995512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75612960 eV
energy without entropy = -90.77257279 energy(sigma->0) = -90.76161066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4169913E-02 (-0.1946806E-03)
number of electron 49.9999902 magnetization
augmentation part 2.0596882 magnetization
Broyden mixing:
rms(total) = 0.67732E-02 rms(broyden)= 0.67710E-02
rms(prec ) = 0.11426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6804
3.5502 2.4542 2.1447 0.9312 1.1043 1.1043 1.0770 1.0770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.27277127
-Hartree energ DENC = -3108.96310841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94018317
PAW double counting = 5821.62664472 -5760.14597435
entropy T*S EENTRO = 0.01624374
eigenvalues EBANDS = -566.14221085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76029951 eV
energy without entropy = -90.77654325 energy(sigma->0) = -90.76571409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2632571E-02 (-0.8638041E-04)
number of electron 49.9999902 magnetization
augmentation part 2.0589050 magnetization
Broyden mixing:
rms(total) = 0.34777E-02 rms(broyden)= 0.34745E-02
rms(prec ) = 0.69095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8424
5.1127 2.6337 2.2772 1.1180 1.1180 1.2931 0.8922 1.0685 1.0685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.27277127
-Hartree energ DENC = -3109.49985479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95032832
PAW double counting = 5827.17202499 -5765.69474521
entropy T*S EENTRO = 0.01649133
eigenvalues EBANDS = -565.61509918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76293208 eV
energy without entropy = -90.77942342 energy(sigma->0) = -90.76842920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.2365629E-02 (-0.4083480E-04)
number of electron 49.9999902 magnetization
augmentation part 2.0583407 magnetization
Broyden mixing:
rms(total) = 0.41745E-02 rms(broyden)= 0.41735E-02
rms(prec ) = 0.59588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8573
5.7595 2.7307 2.3092 1.7391 1.1063 1.1063 0.9303 0.9303 0.9806 0.9806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.27277127
-Hartree energ DENC = -3109.93057053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95413685
PAW double counting = 5830.92269444 -5769.44726996
entropy T*S EENTRO = 0.01650958
eigenvalues EBANDS = -565.18872055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76529771 eV
energy without entropy = -90.78180729 energy(sigma->0) = -90.77080091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1185216E-02 (-0.2526680E-04)
number of electron 49.9999902 magnetization
augmentation part 2.0583352 magnetization
Broyden mixing:
rms(total) = 0.19038E-02 rms(broyden)= 0.19024E-02
rms(prec ) = 0.29750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9844
6.7611 3.1408 2.5673 1.9807 1.0264 1.0264 1.1595 1.1595 1.1495 0.8829
0.9741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.27277127
-Hartree energ DENC = -3109.95221238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95000496
PAW double counting = 5830.27724703 -5768.80162446
entropy T*S EENTRO = 0.01640294
eigenvalues EBANDS = -565.16422347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76648293 eV
energy without entropy = -90.78288586 energy(sigma->0) = -90.77195057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.9276430E-03 (-0.1724259E-04)
number of electron 49.9999902 magnetization
augmentation part 2.0590234 magnetization
Broyden mixing:
rms(total) = 0.15034E-02 rms(broyden)= 0.15023E-02
rms(prec ) = 0.19793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9916
7.0904 3.4917 2.4965 2.1918 1.4269 1.1485 1.1485 1.0213 1.0213 0.9160
0.9733 0.9733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.27277127
-Hartree energ DENC = -3109.84298192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94192910
PAW double counting = 5828.22958558 -5766.75228150
entropy T*S EENTRO = 0.01638640
eigenvalues EBANDS = -565.26797070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76741057 eV
energy without entropy = -90.78379698 energy(sigma->0) = -90.77287271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2520574E-03 (-0.2008749E-05)
number of electron 49.9999902 magnetization
augmentation part 2.0589574 magnetization
Broyden mixing:
rms(total) = 0.92093E-03 rms(broyden)= 0.92086E-03
rms(prec ) = 0.12005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0722
7.5584 4.1272 2.7216 2.4380 1.7925 1.0403 1.0403 1.1478 1.1478 1.0441
1.0441 0.9184 0.9184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.27277127
-Hartree energ DENC = -3109.83591123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94145954
PAW double counting = 5827.60884096 -5766.13162857
entropy T*S EENTRO = 0.01640144
eigenvalues EBANDS = -565.27474723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76766263 eV
energy without entropy = -90.78406407 energy(sigma->0) = -90.77312978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 524
total energy-change (2. order) :-0.1457353E-03 (-0.3219158E-05)
number of electron 49.9999902 magnetization
augmentation part 2.0587477 magnetization
Broyden mixing:
rms(total) = 0.35842E-03 rms(broyden)= 0.35767E-03
rms(prec ) = 0.49009E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9438
7.5362 4.1530 2.6915 2.4422 1.8022 1.0411 1.0411 1.1403 1.1403 1.0333
1.0333 0.9145 0.9145 0.3294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.27277127
-Hartree energ DENC = -3109.82818263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94179877
PAW double counting = 5828.07472803 -5766.59755047
entropy T*S EENTRO = 0.01642912
eigenvalues EBANDS = -565.28295365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76780837 eV
energy without entropy = -90.78423749 energy(sigma->0) = -90.77328474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.8183454E-05 (-0.3043249E-06)
number of electron 49.9999902 magnetization
augmentation part 2.0587477 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.27277127
-Hartree energ DENC = -3109.82224722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94151930
PAW double counting = 5828.07685414 -5766.59960761
entropy T*S EENTRO = 0.01642534
eigenvalues EBANDS = -565.28868295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76781655 eV
energy without entropy = -90.78424189 energy(sigma->0) = -90.77329166
--------------------------------------------------------------------------------------------------------
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 -79.6649 2 -79.6465 3 -79.6683 4 -79.6274 5 -93.0912
6 -93.0757 7 -93.1812 8 -93.2967 9 -39.6355 10 -39.6480
11 -39.6100 12 -39.6142 13 -39.7274 14 -39.6044 15 -40.6297
16 -39.7991 17 -39.6786 18 -40.7842
E-fermi : -5.6809 XC(G=0): -2.5585 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2955 2.00000
2 -23.7651 2.00000
3 -23.7057 2.00000
4 -23.1614 2.00000
5 -14.2653 2.00000
6 -13.1753 2.00000
7 -12.8519 2.00000
8 -11.0834 2.00000
9 -10.6723 2.00000
10 -9.7317 2.00000
11 -9.5692 2.00000
12 -9.2928 2.00000
13 -9.1720 2.00000
14 -8.8460 2.00000
15 -8.6437 2.00000
16 -8.3998 2.00000
17 -8.1822 2.00000
18 -7.5279 2.00000
19 -7.4453 2.00000
20 -7.1487 2.00000
21 -7.0513 2.00000
22 -6.4997 2.00000
23 -6.2197 2.00093
24 -6.0849 2.01499
25 -5.8371 1.97015
26 0.1493 0.00000
27 0.2251 0.00000
28 0.4178 0.00000
29 0.6543 0.00000
30 0.8634 0.00000
31 1.3667 0.00000
32 1.4292 0.00000
33 1.4692 0.00000
34 1.5657 0.00000
35 1.5944 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2959 2.00000
2 -23.7656 2.00000
3 -23.7063 2.00000
4 -23.1619 2.00000
5 -14.2654 2.00000
6 -13.1756 2.00000
7 -12.8523 2.00000
8 -11.0840 2.00000
9 -10.6722 2.00000
10 -9.7301 2.00000
11 -9.5703 2.00000
12 -9.2958 2.00000
13 -9.1726 2.00000
14 -8.8462 2.00000
15 -8.6432 2.00000
16 -8.4005 2.00000
17 -8.1822 2.00000
18 -7.5289 2.00000
19 -7.4466 2.00000
20 -7.1494 2.00000
21 -7.0523 2.00000
22 -6.5010 2.00000
23 -6.2203 2.00092
24 -6.0837 2.01528
25 -5.8416 1.98178
26 0.1989 0.00000
27 0.3436 0.00000
28 0.4100 0.00000
29 0.7005 0.00000
30 0.8071 0.00000
31 1.1368 0.00000
32 1.4105 0.00000
33 1.4854 0.00000
34 1.5773 0.00000
35 1.7191 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2960 2.00000
2 -23.7656 2.00000
3 -23.7062 2.00000
4 -23.1618 2.00000
5 -14.2639 2.00000
6 -13.1769 2.00000
7 -12.8567 2.00000
8 -11.0731 2.00000
9 -10.6525 2.00000
10 -9.7955 2.00000
11 -9.5682 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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--------------------------------------------------------------------------------------------------------
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
13.676 -16.757 -0.039 -0.022 0.003 0.049 0.028 -0.003
-16.757 20.561 0.050 0.028 -0.003 -0.063 -0.036 0.004
-0.039 0.050 -10.243 0.009 -0.042 12.652 -0.012 0.056
-0.022 0.028 0.009 -10.239 0.057 -0.012 12.647 -0.076
0.003 -0.003 -0.042 0.057 -10.346 0.056 -0.076 12.790
0.049 -0.063 12.652 -0.012 0.056 -15.546 0.016 -0.075
0.028 -0.036 -0.012 12.647 -0.076 0.016 -15.539 0.102
-0.003 0.004 0.056 -0.076 12.790 -0.075 0.102 -15.732
total augmentation occupancy for first ion, spin component: 1
3.020 0.578 0.140 0.077 -0.011 0.056 0.031 -0.005
0.578 0.141 0.127 0.072 -0.010 0.026 0.015 -0.002
0.140 0.127 2.277 -0.030 0.091 0.282 -0.015 0.058
0.077 0.072 -0.030 2.278 -0.105 -0.015 0.279 -0.076
-0.011 -0.010 0.091 -0.105 2.481 0.059 -0.076 0.423
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0.031 0.015 -0.015 0.279 -0.076 -0.005 0.040 -0.021
-0.005 -0.002 0.058 -0.076 0.423 0.017 -0.021 0.080
------------------------ 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 318.73083 1285.26748 -462.72767 -88.95382 -88.48633 -646.24705
Hartree 976.43633 1720.44677 412.94534 -63.70245 -63.57835 -427.81717
E(xc) -204.36497 -203.87660 -205.04715 -0.05839 0.01592 -0.51052
Local -1867.87078 -3564.19554 -544.75860 152.23130 151.09889 1056.15063
n-local 14.55699 13.74889 15.55273 0.54115 -0.78765 -0.06896
augment 7.37150 7.08405 8.02222 -0.02917 0.09926 0.64533
Kinetic 742.51939 735.23201 764.17183 -1.86567 1.64220 18.94114
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.0876455 1.2401211 -4.3082443 -1.8370609 0.0039462 1.0933937
in kB -8.1513103 1.9868939 -6.9025713 -2.9432973 0.0063224 1.7518105
external PRESSURE = -4.3556626 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
-----------------------------------------------------------------------------------------------
-.437E+02 0.192E+03 0.711E+02 0.447E+02 -.208E+03 -.802E+02 -.109E+01 0.158E+02 0.905E+01 -.788E-03 -.413E-03 0.443E-03
-.169E+03 -.603E+02 0.752E+02 0.178E+03 0.641E+02 -.762E+02 -.846E+01 -.377E+01 0.997E+00 0.671E-03 -.259E-03 -.151E-03
0.100E+03 0.684E+02 -.186E+03 -.102E+03 -.749E+02 0.205E+03 0.183E+01 0.628E+01 -.189E+02 0.207E-03 -.395E-03 0.844E-03
0.148E+03 -.119E+03 0.815E+02 -.165E+03 0.122E+03 -.988E+02 0.177E+02 -.373E+01 0.173E+02 -.145E-02 -.852E-03 -.445E-05
0.106E+03 0.147E+03 -.104E+02 -.109E+03 -.150E+03 0.102E+02 0.219E+01 0.330E+01 0.221E+00 -.106E-02 0.547E-03 0.122E-02
-.177E+03 0.824E+02 0.464E+02 0.179E+03 -.824E+02 -.468E+02 -.221E+01 -.138E+00 0.332E+00 0.537E-03 0.180E-02 -.329E-03
0.982E+02 -.935E+02 -.139E+03 -.980E+02 0.950E+02 0.142E+03 -.907E-01 -.152E+01 -.314E+01 -.979E-04 -.819E-03 0.422E-03
-.549E+02 -.161E+03 0.738E+02 0.593E+02 0.162E+03 -.764E+02 -.472E+01 -.118E+01 0.282E+01 0.884E-03 -.674E-03 -.154E-03
0.756E+01 0.416E+02 -.310E+02 -.746E+01 -.443E+02 0.332E+02 -.156E+00 0.253E+01 -.204E+01 -.614E-04 -.241E-03 0.166E-03
0.423E+02 0.202E+02 0.302E+02 -.447E+02 -.205E+02 -.324E+02 0.228E+01 0.336E+00 0.221E+01 -.106E-03 -.173E-04 -.230E-04
-.297E+02 0.173E+02 0.442E+02 0.308E+02 -.182E+02 -.469E+02 -.114E+01 0.629E+00 0.287E+01 0.155E-03 -.340E-05 -.301E-03
-.442E+02 0.135E+02 -.279E+02 0.463E+02 -.139E+02 0.301E+02 -.208E+01 0.403E+00 -.231E+01 0.175E-03 0.821E-04 0.199E-03
0.468E+02 -.153E+02 -.229E+02 -.496E+02 0.159E+02 0.233E+02 0.294E+01 -.451E+00 -.918E+00 -.169E-03 0.246E-04 0.188E-03
-.145E+02 -.261E+02 -.476E+02 0.164E+02 0.274E+02 0.498E+02 -.185E+01 -.139E+01 -.211E+01 0.815E-04 0.175E-03 0.198E-03
-.131E+02 -.351E+02 -.273E+01 0.169E+02 0.381E+02 0.316E+01 -.416E+01 -.256E+01 -.442E+00 0.155E-03 0.261E-03 0.946E-04
-.148E+01 -.252E+02 0.499E+02 0.983E+00 0.262E+02 -.529E+02 0.266E+00 -.955E+00 0.305E+01 0.782E-04 0.147E-03 -.325E-03
-.355E+02 -.371E+02 -.149E+02 0.369E+02 0.388E+02 0.164E+02 -.201E+01 -.180E+01 -.145E+01 0.102E-03 0.175E-03 0.112E-03
0.302E+02 -.250E+02 0.259E+01 -.343E+02 0.232E+02 -.292E+01 0.436E+01 0.246E+01 0.303E+00 -.112E-03 0.100E-03 0.878E-04
-----------------------------------------------------------------------------------------------
-.359E+01 -.143E+02 -.778E+01 -.497E-13 -.249E-13 -.258E-13 0.359E+01 0.143E+02 0.779E+01 -.799E-03 -.363E-03 0.269E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74447 2.27196 4.86382 -0.006804 -0.135827 -0.031247
5.67909 4.72108 4.46628 0.270890 0.032875 -0.043394
3.04712 3.54627 6.60750 0.123595 -0.165160 -0.146477
3.31384 5.75597 5.07864 0.589504 -0.089962 -0.008739
3.31657 2.21313 5.67304 0.044849 0.053671 0.081394
6.08241 3.15341 4.53022 0.162571 -0.087682 -0.101362
2.85587 5.17865 6.56880 0.095097 -0.024357 0.132585
4.85522 6.11964 4.44835 -0.371417 -0.231529 0.251357
3.37979 1.06372 6.59623 -0.053269 -0.151664 0.110932
2.24928 2.06379 4.65276 -0.103392 0.032897 -0.010520
6.62414 2.82380 3.17745 -0.049401 -0.234639 0.169997
7.07885 2.95538 5.62611 -0.016754 -0.030232 -0.114631
1.42848 5.42350 6.96769 0.188600 0.156455 -0.448909
3.74675 5.83330 7.57213 0.029011 -0.123575 0.034285
3.92825 8.18703 5.15180 -0.368176 0.394281 -0.003121
4.70590 6.57257 3.04059 -0.234884 0.065780 0.095305
5.79428 7.03767 5.19301 -0.565010 -0.071702 0.058612
3.27055 7.80431 5.09616 0.264989 0.610368 -0.026066
-----------------------------------------------------------------------------------
total drift: 0.001196 -0.016040 0.008209
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7678165486 eV
energy without entropy= -90.7842418871 energy(sigma->0) = -90.77329166
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.979 0.005 4.219
2 1.232 3.003 0.004 4.239
3 1.237 2.970 0.005 4.212
4 1.242 2.939 0.006 4.187
5 0.673 0.957 0.306 1.935
6 0.671 0.963 0.320 1.954
7 0.672 0.950 0.296 1.918
8 0.672 0.931 0.291 1.894
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.150 0.001 0.000 0.150
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.149 0.001 0.000 0.150
18 0.154 0.001 0.000 0.155
--------------------------------------------------
tot 9.16 15.70 1.23 26.09
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): 150.498
User time (sec): 149.726
System time (sec): 0.772
Elapsed time (sec): 150.656
Maximum memory used (kb): 883840.
Average memory used (kb): N/A
Minor page faults: 167871
Major page faults: 0
Voluntary context switches: 1961