iterations/neb0_image09_iter104_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:19:43
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 0.472 0.214 0.495- 5 1.64 6 1.64
2 0.561 0.452 0.401- 6 1.64 8 1.64
3 0.328 0.354 0.676- 7 1.65 5 1.65
4 0.369 0.583 0.540- 7 1.64 8 1.65
5 0.335 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.297 0.515 0.670- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.339 0.101 0.680- 5 1.48
10 0.218 0.210 0.494- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.306 0.556- 6 1.49
13 0.150 0.538 0.657- 7 1.49
14 0.351 0.575 0.795- 7 1.49
15 0.323 0.881 0.415- 18 0.75
16 0.477 0.679 0.330- 8 1.48
17 0.612 0.664 0.535- 8 1.49
18 0.305 0.852 0.481- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471891860 0.214100770 0.494610760
0.561498150 0.452198700 0.400987060
0.327638470 0.353679330 0.676183980
0.369303840 0.583398570 0.539572290
0.335452270 0.216075470 0.585798820
0.603220520 0.299486910 0.444818200
0.296815490 0.515153650 0.670139010
0.507210380 0.598996480 0.450955500
0.339282330 0.101482040 0.679963100
0.218190660 0.210152670 0.494294260
0.659041830 0.232202950 0.325022300
0.702011600 0.306423950 0.556261460
0.150335850 0.538159630 0.656765760
0.351441430 0.575232660 0.794885090
0.323010570 0.880979320 0.414810120
0.476599000 0.678687510 0.329710480
0.611756010 0.663776770 0.534830980
0.305385890 0.852330560 0.481448790
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)
0.47189186 0.21410077 0.49461076
0.56149815 0.45219870 0.40098706
0.32763847 0.35367933 0.67618398
0.36930384 0.58339857 0.53957229
0.33545227 0.21607547 0.58579882
0.60322052 0.29948691 0.44481820
0.29681549 0.51515365 0.67013901
0.50721038 0.59899648 0.45095550
0.33928233 0.10148204 0.67996310
0.21819066 0.21015267 0.49429426
0.65904183 0.23220295 0.32502230
0.70201160 0.30642395 0.55626146
0.15033585 0.53815963 0.65676576
0.35144143 0.57523266 0.79488509
0.32301057 0.88097932 0.41481012
0.47659900 0.67868751 0.32971048
0.61175601 0.66377677 0.53483098
0.30538589 0.85233056 0.48144879
position of ions in cartesian coordinates (Angst):
4.71891860 2.14100770 4.94610760
5.61498150 4.52198700 4.00987060
3.27638470 3.53679330 6.76183980
3.69303840 5.83398570 5.39572290
3.35452270 2.16075470 5.85798820
6.03220520 2.99486910 4.44818200
2.96815490 5.15153650 6.70139010
5.07210380 5.98996480 4.50955500
3.39282330 1.01482040 6.79963100
2.18190660 2.10152670 4.94294260
6.59041830 2.32202950 3.25022300
7.02011600 3.06423950 5.56261460
1.50335850 5.38159630 6.56765760
3.51441430 5.75232660 7.94885090
3.23010570 8.80979320 4.14810120
4.76599000 6.78687510 3.29710480
6.11756010 6.63776770 5.34830980
3.05385890 8.52330560 4.81448790
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1342
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) : 0.3746889E+03 (-0.1428210E+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 = 1077.17836237
-Hartree energ DENC = -2868.39909160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09009060
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01849671
eigenvalues EBANDS = -266.92376101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.68891506 eV
energy without entropy = 374.67041835 energy(sigma->0) = 374.68274949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3722077E+03 (-0.3598713E+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 = 1077.17836237
-Hartree energ DENC = -2868.39909160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09009060
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00414819
eigenvalues EBANDS = -639.11707274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.48125481 eV
energy without entropy = 2.47710662 energy(sigma->0) = 2.47987208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9929982E+02 (-0.9896365E+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 = 1077.17836237
-Hartree energ DENC = -2868.39909160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09009060
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01448441
eigenvalues EBANDS = -738.42723370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.81856993 eV
energy without entropy = -96.83305434 energy(sigma->0) = -96.82339806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4433126E+01 (-0.4423996E+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 = 1077.17836237
-Hartree energ DENC = -2868.39909160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09009060
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01858416
eigenvalues EBANDS = -742.86445985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25169633 eV
energy without entropy = -101.27028049 energy(sigma->0) = -101.25789105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8683328E-01 (-0.8679504E-01)
number of electron 50.0000019 magnetization
augmentation part 2.6995365 magnetization
Broyden mixing:
rms(total) = 0.22703E+01 rms(broyden)= 0.22694E+01
rms(prec ) = 0.27737E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.17836237
-Hartree energ DENC = -2868.39909160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09009060
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01825379
eigenvalues EBANDS = -742.95096277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33852961 eV
energy without entropy = -101.35678340 energy(sigma->0) = -101.34461421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8663898E+01 (-0.3088052E+01)
number of electron 50.0000015 magnetization
augmentation part 2.1311397 magnetization
Broyden mixing:
rms(total) = 0.11912E+01 rms(broyden)= 0.11908E+01
rms(prec ) = 0.13237E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
1.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.17836237
-Hartree energ DENC = -2970.36901783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92479450
PAW double counting = 3156.64620348 -3095.03731094
entropy T*S EENTRO = 0.01718001
eigenvalues EBANDS = -637.66999456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67463178 eV
energy without entropy = -92.69181179 energy(sigma->0) = -92.68035845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8715654E+00 (-0.1713033E+00)
number of electron 50.0000015 magnetization
augmentation part 2.0452350 magnetization
Broyden mixing:
rms(total) = 0.47973E+00 rms(broyden)= 0.47966E+00
rms(prec ) = 0.58381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
1.1120 1.4417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.17836237
-Hartree energ DENC = -2996.79782812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10703030
PAW double counting = 4874.74068686 -4813.25744139
entropy T*S EENTRO = 0.01527892
eigenvalues EBANDS = -612.42430650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80306638 eV
energy without entropy = -91.81834529 energy(sigma->0) = -91.80815935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3776278E+00 (-0.5447028E-01)
number of electron 50.0000015 magnetization
augmentation part 2.0639845 magnetization
Broyden mixing:
rms(total) = 0.16282E+00 rms(broyden)= 0.16280E+00
rms(prec ) = 0.22210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1943 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.17836237
-Hartree energ DENC = -3012.50892086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41345608
PAW double counting = 5645.58580362 -5584.11451297
entropy T*S EENTRO = 0.01411691
eigenvalues EBANDS = -597.62889491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42543855 eV
energy without entropy = -91.43955547 energy(sigma->0) = -91.43014419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8208287E-01 (-0.1310977E-01)
number of electron 50.0000015 magnetization
augmentation part 2.0663076 magnetization
Broyden mixing:
rms(total) = 0.42479E-01 rms(broyden)= 0.42457E-01
rms(prec ) = 0.85899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5844
2.4432 1.0969 1.0969 1.7007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.17836237
-Hartree energ DENC = -3028.28297871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41537437
PAW double counting = 5946.97563553 -5885.55683500
entropy T*S EENTRO = 0.01408247
eigenvalues EBANDS = -582.72214792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34335569 eV
energy without entropy = -91.35743816 energy(sigma->0) = -91.34804984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.8804271E-02 (-0.4617375E-02)
number of electron 50.0000015 magnetization
augmentation part 2.0555689 magnetization
Broyden mixing:
rms(total) = 0.30424E-01 rms(broyden)= 0.30412E-01
rms(prec ) = 0.53430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6441
2.4732 2.4732 0.9504 1.1620 1.1620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.17836237
-Hartree energ DENC = -3038.32221517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80750035
PAW double counting = 5959.12721320 -5897.72373287
entropy T*S EENTRO = 0.01440217
eigenvalues EBANDS = -573.05123267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33455142 eV
energy without entropy = -91.34895359 energy(sigma->0) = -91.33935214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4360665E-02 (-0.1277593E-02)
number of electron 50.0000015 magnetization
augmentation part 2.0628271 magnetization
Broyden mixing:
rms(total) = 0.13845E-01 rms(broyden)= 0.13837E-01
rms(prec ) = 0.29815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6560
2.8054 1.9261 1.9261 0.9525 1.1630 1.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.17836237
-Hartree energ DENC = -3039.44979061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71111288
PAW double counting = 5879.15142654 -5817.70048685
entropy T*S EENTRO = 0.01433600
eigenvalues EBANDS = -571.87902359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33891208 eV
energy without entropy = -91.35324808 energy(sigma->0) = -91.34369075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2987321E-02 (-0.2952968E-03)
number of electron 50.0000015 magnetization
augmentation part 2.0633942 magnetization
Broyden mixing:
rms(total) = 0.11547E-01 rms(broyden)= 0.11546E-01
rms(prec ) = 0.19755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7812
3.6195 2.5640 1.9869 0.9874 1.0142 1.1481 1.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.17836237
-Hartree energ DENC = -3042.50106113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80910438
PAW double counting = 5894.16237106 -5832.70815473
entropy T*S EENTRO = 0.01430009
eigenvalues EBANDS = -568.93197264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34189940 eV
energy without entropy = -91.35619949 energy(sigma->0) = -91.34666610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.3840054E-02 (-0.1575075E-03)
number of electron 50.0000015 magnetization
augmentation part 2.0607709 magnetization
Broyden mixing:
rms(total) = 0.43287E-02 rms(broyden)= 0.43251E-02
rms(prec ) = 0.87906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8683
4.4887 2.5664 2.1603 1.4351 0.9580 1.0203 1.1589 1.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.17836237
-Hartree energ DENC = -3044.15372203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82632261
PAW double counting = 5896.51188730 -5835.05915023
entropy T*S EENTRO = 0.01434308
eigenvalues EBANDS = -567.29893375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34573946 eV
energy without entropy = -91.36008254 energy(sigma->0) = -91.35052048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3268533E-02 (-0.5553287E-04)
number of electron 50.0000015 magnetization
augmentation part 2.0603057 magnetization
Broyden mixing:
rms(total) = 0.35520E-02 rms(broyden)= 0.35502E-02
rms(prec ) = 0.56658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9211
5.4753 2.6662 2.3432 1.5076 0.9234 1.0998 1.0998 1.0871 1.0871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.17836237
-Hartree energ DENC = -3044.78337633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83432212
PAW double counting = 5902.97493259 -5841.52323430
entropy T*S EENTRO = 0.01437189
eigenvalues EBANDS = -566.67953753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34900799 eV
energy without entropy = -91.36337988 energy(sigma->0) = -91.35379862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1619499E-02 (-0.1471304E-04)
number of electron 50.0000015 magnetization
augmentation part 2.0599120 magnetization
Broyden mixing:
rms(total) = 0.33868E-02 rms(broyden)= 0.33864E-02
rms(prec ) = 0.47286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0144
6.3490 2.8496 2.4165 1.9916 1.1979 1.1979 0.9578 0.9578 1.1131 1.1131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.17836237
-Hartree energ DENC = -3044.98839464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83819546
PAW double counting = 5903.56081633 -5842.11069228
entropy T*S EENTRO = 0.01435467
eigenvalues EBANDS = -566.47842060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35062749 eV
energy without entropy = -91.36498216 energy(sigma->0) = -91.35541238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1304487E-02 (-0.3399743E-04)
number of electron 50.0000015 magnetization
augmentation part 2.0611993 magnetization
Broyden mixing:
rms(total) = 0.19612E-02 rms(broyden)= 0.19590E-02
rms(prec ) = 0.26702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0288
6.9084 3.2617 2.5372 1.9837 1.1561 1.1561 1.2372 0.9547 0.9547 1.0836
1.0836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.17836237
-Hartree energ DENC = -3044.80493122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82233681
PAW double counting = 5895.98373884 -5834.53056683
entropy T*S EENTRO = 0.01433135
eigenvalues EBANDS = -566.65035449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35193198 eV
energy without entropy = -91.36626333 energy(sigma->0) = -91.35670909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3021317E-03 (-0.6256766E-05)
number of electron 50.0000015 magnetization
augmentation part 2.0610830 magnetization
Broyden mixing:
rms(total) = 0.11826E-02 rms(broyden)= 0.11821E-02
rms(prec ) = 0.15578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0143
7.0474 3.4895 2.6179 2.2315 1.6079 1.1339 1.1339 1.1100 1.1100 0.9008
0.8942 0.8942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.17836237
-Hartree energ DENC = -3044.82966586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82379454
PAW double counting = 5897.69485994 -5836.24241426
entropy T*S EENTRO = 0.01435105
eigenvalues EBANDS = -566.62667308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35223411 eV
energy without entropy = -91.36658516 energy(sigma->0) = -91.35701779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 556
total energy-change (2. order) :-0.2382381E-03 (-0.3840858E-05)
number of electron 50.0000015 magnetization
augmentation part 2.0610305 magnetization
Broyden mixing:
rms(total) = 0.10838E-02 rms(broyden)= 0.10835E-02
rms(prec ) = 0.13435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0347
7.3192 4.1483 2.6440 2.3898 1.8438 1.1616 1.1616 1.0835 1.0835 0.9148
0.9148 0.8931 0.8931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.17836237
-Hartree energ DENC = -3044.79084206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82206822
PAW double counting = 5897.20347622 -5835.75079029
entropy T*S EENTRO = 0.01435279
eigenvalues EBANDS = -566.66425079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35247235 eV
energy without entropy = -91.36682513 energy(sigma->0) = -91.35725661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5789677E-04 (-0.8562258E-06)
number of electron 50.0000015 magnetization
augmentation part 2.0608490 magnetization
Broyden mixing:
rms(total) = 0.48054E-03 rms(broyden)= 0.48036E-03
rms(prec ) = 0.62808E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0188
7.5406 4.2370 2.7249 2.3619 1.8652 1.0481 1.0481 1.1660 1.1660 1.1205
1.1205 0.9556 0.9556 0.9530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.17836237
-Hartree energ DENC = -3044.80255016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82313657
PAW double counting = 5898.13763486 -5836.68535863
entropy T*S EENTRO = 0.01434930
eigenvalues EBANDS = -566.65325574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35253024 eV
energy without entropy = -91.36687954 energy(sigma->0) = -91.35731334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.3443429E-04 (-0.1280084E-05)
number of electron 50.0000015 magnetization
augmentation part 2.0608289 magnetization
Broyden mixing:
rms(total) = 0.35894E-03 rms(broyden)= 0.35834E-03
rms(prec ) = 0.46956E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0068
7.7609 4.5381 2.6452 2.6452 1.8108 1.5274 0.9898 0.9898 1.1141 1.1141
1.1289 1.1289 0.9294 0.9294 0.8493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.17836237
-Hartree energ DENC = -3044.80449262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82329528
PAW double counting = 5898.19273451 -5836.74049277
entropy T*S EENTRO = 0.01434323
eigenvalues EBANDS = -566.65146587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35256468 eV
energy without entropy = -91.36690790 energy(sigma->0) = -91.35734575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1567007E-04 (-0.2825989E-06)
number of electron 50.0000015 magnetization
augmentation part 2.0608174 magnetization
Broyden mixing:
rms(total) = 0.31769E-03 rms(broyden)= 0.31766E-03
rms(prec ) = 0.40413E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0025
7.9068 4.6786 2.7793 2.6186 1.8859 1.8859 1.0356 1.0356 1.1650 1.1650
1.0973 1.0973 0.9351 0.9351 0.9093 0.9093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.17836237
-Hartree energ DENC = -3044.80279809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82324468
PAW double counting = 5898.46115005 -5837.00899310
entropy T*S EENTRO = 0.01434498
eigenvalues EBANDS = -566.65304243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35258035 eV
energy without entropy = -91.36692533 energy(sigma->0) = -91.35736201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.6234875E-05 (-0.1507823E-06)
number of electron 50.0000015 magnetization
augmentation part 2.0608174 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.17836237
-Hartree energ DENC = -3044.80417669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82333552
PAW double counting = 5898.60250725 -5837.15038994
entropy T*S EENTRO = 0.01434693
eigenvalues EBANDS = -566.65172321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35258658 eV
energy without entropy = -91.36693351 energy(sigma->0) = -91.35736889
--------------------------------------------------------------------------------------------------------
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 -79.6932 2 -79.7091 3 -79.7215 4 -79.7407 5 -93.1413
6 -93.1312 7 -93.1599 8 -93.1458 9 -39.6986 10 -39.6680
11 -39.6905 12 -39.6371 13 -39.6940 14 -39.6848 15 -40.4280
16 -39.6952 17 -39.6633 18 -40.4369
E-fermi : -5.7251 XC(G=0): -2.5951 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3231 2.00000
2 -23.8001 2.00000
3 -23.7918 2.00000
4 -23.2465 2.00000
5 -14.2800 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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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.763 20.569 0.053 0.026 -0.003 -0.066 -0.033 0.004
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-0.020 0.026 0.013 -10.256 0.066 -0.018 12.669 -0.088
0.003 -0.003 -0.037 0.066 -10.344 0.049 -0.088 12.787
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0.025 -0.033 -0.018 12.669 -0.088 0.024 -15.570 0.118
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total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.145 0.069 -0.011 0.059 0.028 -0.004
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0.145 0.135 2.264 -0.029 0.073 0.279 -0.019 0.051
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-0.004 -0.002 0.051 -0.089 0.409 0.014 -0.025 0.076
------------------------ 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 82.48448 1247.20241 -252.51064 -71.36537 -61.60303 -730.90070
Hartree 791.35866 1697.34800 556.09092 -53.58616 -39.99308 -472.75163
E(xc) -204.63534 -204.05180 -204.71678 -0.03960 -0.09923 -0.64333
Local -1454.53594 -3504.76534 -888.54536 124.36117 97.64022 1178.68057
n-local 15.17199 14.42477 14.87454 -0.04699 0.16505 0.71204
augment 7.62900 6.97520 7.88546 0.03640 0.08014 0.79586
Kinetic 752.01558 732.80571 756.40924 0.49644 3.73071 24.01158
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9785144 -2.5280031 -2.9795535 -0.1441121 -0.0792199 -0.0955952
in kB -4.7721083 -4.0503093 -4.7737731 -0.2308932 -0.1269244 -0.1531604
external PRESSURE = -4.5320636 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
-----------------------------------------------------------------------------------------------
-.356E+02 0.188E+03 0.587E+02 0.368E+02 -.205E+03 -.670E+02 -.107E+01 0.169E+02 0.826E+01 -.359E-04 -.149E-04 0.841E-04
-.119E+03 -.415E+02 0.168E+03 0.122E+03 0.426E+02 -.186E+03 -.246E+01 -.114E+01 0.187E+02 0.135E-03 0.196E-03 -.619E-03
0.728E+02 0.547E+02 -.191E+03 -.682E+02 -.597E+02 0.209E+03 -.456E+01 0.494E+01 -.188E+02 -.475E-04 0.129E-04 0.564E-03
0.943E+02 -.156E+03 0.198E+02 -.107E+03 0.167E+03 -.284E+02 0.128E+02 -.103E+02 0.847E+01 -.108E-03 0.180E-03 0.942E-05
0.113E+03 0.141E+03 -.245E+02 -.116E+03 -.143E+03 0.244E+02 0.248E+01 0.229E+01 0.710E-01 -.266E-03 0.265E-03 0.467E-03
-.168E+03 0.778E+02 0.405E+02 0.171E+03 -.788E+02 -.404E+02 -.341E+01 0.952E+00 -.851E-01 0.941E-04 0.668E-03 -.281E-03
0.111E+03 -.891E+02 -.130E+03 -.113E+03 0.907E+02 0.132E+03 0.168E+01 -.164E+01 -.213E+01 0.181E-03 -.198E-03 -.731E-04
-.787E+02 -.153E+03 0.583E+02 0.807E+02 0.155E+03 -.589E+02 -.203E+01 -.297E+01 0.601E+00 -.679E-04 -.448E-03 -.609E-04
0.830E+01 0.404E+02 -.323E+02 -.821E+01 -.429E+02 0.344E+02 -.873E-01 0.248E+01 -.205E+01 -.491E-04 -.495E-04 0.655E-04
0.459E+02 0.165E+02 0.253E+02 -.484E+02 -.167E+02 -.272E+02 0.249E+01 0.133E+00 0.195E+01 -.655E-04 0.424E-05 0.233E-04
-.300E+02 0.255E+02 0.394E+02 0.312E+02 -.269E+02 -.420E+02 -.121E+01 0.146E+01 0.261E+01 0.488E-04 0.536E-05 -.898E-04
-.459E+02 0.731E+01 -.283E+02 0.479E+02 -.718E+01 0.306E+02 -.209E+01 -.141E+00 -.235E+01 0.647E-04 0.491E-04 0.441E-04
0.513E+02 -.147E+02 -.865E+01 -.544E+02 0.151E+02 0.836E+01 0.313E+01 -.493E+00 0.287E+00 -.337E-04 -.120E-04 0.463E-04
-.512E+01 -.247E+02 -.484E+02 0.627E+01 0.260E+02 0.511E+02 -.117E+01 -.128E+01 -.267E+01 0.134E-04 0.222E-04 0.499E-04
0.486E+01 -.128E+02 0.283E+02 -.364E+01 0.148E+02 -.330E+02 -.120E+01 -.195E+01 0.457E+01 0.417E-04 -.348E-05 0.187E-04
0.878E+00 -.322E+02 0.427E+02 -.157E+01 0.339E+02 -.454E+02 0.665E+00 -.174E+01 0.265E+01 0.171E-04 0.228E-04 -.489E-04
-.399E+02 -.321E+02 -.191E+02 0.421E+02 0.335E+02 0.209E+02 -.222E+01 -.138E+01 -.177E+01 -.477E-05 0.287E-05 0.140E-04
0.165E+02 -.294E+01 -.125E+02 -.178E+02 0.927E+00 0.172E+02 0.122E+01 0.199E+01 -.456E+01 0.437E-04 -.183E-06 0.294E-04
-----------------------------------------------------------------------------------------------
-.296E+01 -.820E+01 -.138E+02 -.533E-13 0.888E-15 0.107E-13 0.294E+01 0.817E+01 0.138E+02 -.385E-04 0.703E-03 0.243E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71892 2.14101 4.94611 0.060839 0.005103 -0.034227
5.61498 4.52199 4.00987 -0.027076 0.005778 -0.008501
3.27638 3.53679 6.76184 -0.006034 -0.017710 -0.003303
3.69304 5.83399 5.39572 0.065915 0.022280 -0.089484
3.35452 2.16075 5.85799 -0.021645 0.043325 0.041847
6.03221 2.99487 4.44818 0.004156 -0.032938 0.005875
2.96815 5.15154 6.70139 -0.033040 -0.006497 0.055418
5.07210 5.98996 4.50955 -0.017363 -0.007254 0.009503
3.39282 1.01482 6.79963 0.002635 -0.019490 0.001921
2.18191 2.10153 4.94294 -0.017163 -0.019611 -0.005013
6.59042 2.32203 3.25022 -0.007539 -0.024575 -0.002105
7.02012 3.06424 5.56261 0.005495 -0.007988 0.004216
1.50336 5.38160 6.56766 0.029955 -0.000872 -0.006905
3.51441 5.75233 7.94885 -0.009007 -0.016152 -0.010695
3.23011 8.80979 4.14810 0.026383 0.109570 -0.136620
4.76599 6.78688 3.29710 -0.023002 -0.021241 0.007971
6.11756 6.63777 5.34831 0.023522 0.017612 0.032526
3.05386 8.52331 4.81449 -0.057031 -0.029342 0.137575
-----------------------------------------------------------------------------------
total drift: -0.020744 -0.036363 -0.009078
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3525865818 eV
energy without entropy= -91.3669335122 energy(sigma->0) = -91.35736889
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.976 0.005 4.216
2 1.236 2.974 0.005 4.215
3 1.237 2.970 0.005 4.212
4 1.236 2.974 0.005 4.215
5 0.673 0.956 0.305 1.934
6 0.672 0.957 0.307 1.935
7 0.673 0.957 0.306 1.935
8 0.673 0.956 0.305 1.934
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.044
User time (sec): 158.208
System time (sec): 0.836
Elapsed time (sec): 159.205
Maximum memory used (kb): 892584.
Average memory used (kb): N/A
Minor page faults: 172999
Major page faults: 0
Voluntary context switches: 2387