iterations/neb0_image09_iter49_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 2024.09.29 22:45:33
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 0.212 0.494- 6 1.64 5 1.65
2 0.560 0.452 0.402- 8 1.64 6 1.65
3 0.330 0.355 0.675- 5 1.65 7 1.65
4 0.368 0.586 0.538- 8 1.64 7 1.65
5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.65 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.296 0.516 0.669- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.507 0.599 0.451- 16 1.49 17 1.49 4 1.64 2 1.64
9 0.341 0.103 0.683- 5 1.48
10 0.218 0.209 0.496- 5 1.49
11 0.658 0.231 0.325- 6 1.48
12 0.702 0.308 0.556- 6 1.49
13 0.150 0.538 0.657- 7 1.49
14 0.350 0.577 0.794- 7 1.49
15 0.324 0.878 0.413- 18 0.75
16 0.478 0.677 0.328- 8 1.49
17 0.610 0.664 0.536- 8 1.49
18 0.307 0.853 0.482- 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)
0.472277580 0.211904810 0.494111150
0.559932640 0.451607330 0.402041350
0.329657920 0.355053010 0.674569510
0.367903080 0.586088300 0.538157880
0.336079830 0.216248550 0.586348460
0.602797970 0.298734160 0.445094010
0.296177720 0.516412020 0.669444130
0.506691430 0.598972110 0.451344370
0.340947580 0.103288230 0.682600380
0.217608570 0.208760080 0.496058750
0.658442860 0.231375000 0.325239140
0.702401290 0.307966260 0.555697710
0.149515430 0.538060530 0.656582450
0.350214550 0.576614580 0.794268980
0.323553630 0.877660180 0.413070370
0.478230040 0.676787860 0.328102140
0.610167910 0.664413900 0.536321390
0.307486130 0.852571050 0.482005830
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)
0.47227758 0.21190481 0.49411115
0.55993264 0.45160733 0.40204135
0.32965792 0.35505301 0.67456951
0.36790308 0.58608830 0.53815788
0.33607983 0.21624855 0.58634846
0.60279797 0.29873416 0.44509401
0.29617772 0.51641202 0.66944413
0.50669143 0.59897211 0.45134437
0.34094758 0.10328823 0.68260038
0.21760857 0.20876008 0.49605875
0.65844286 0.23137500 0.32523914
0.70240129 0.30796626 0.55569771
0.14951543 0.53806053 0.65658245
0.35021455 0.57661458 0.79426898
0.32355363 0.87766018 0.41307037
0.47823004 0.67678786 0.32810214
0.61016791 0.66441390 0.53632139
0.30748613 0.85257105 0.48200583
position of ions in cartesian coordinates (Angst):
4.72277580 2.11904810 4.94111150
5.59932640 4.51607330 4.02041350
3.29657920 3.55053010 6.74569510
3.67903080 5.86088300 5.38157880
3.36079830 2.16248550 5.86348460
6.02797970 2.98734160 4.45094010
2.96177720 5.16412020 6.69444130
5.06691430 5.98972110 4.51344370
3.40947580 1.03288230 6.82600380
2.17608570 2.08760080 4.96058750
6.58442860 2.31375000 3.25239140
7.02401290 3.07966260 5.55697710
1.49515430 5.38060530 6.56582450
3.50214550 5.76614580 7.94268980
3.23553630 8.77660180 4.13070370
4.78230040 6.76787860 3.28102140
6.10167910 6.64413900 5.36321390
3.07486130 8.52571050 4.82005830
--------------------------------------------------------------------------------------------------------
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 1346
Maximum index for augmentation-charges 4066 (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) : 0.3743948E+03 (-0.1427922E+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 = 1076.16149751
-Hartree energ DENC = -2868.00461476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06658138
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01533924
eigenvalues EBANDS = -266.56885837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.39476299 eV
energy without entropy = 374.37942376 energy(sigma->0) = 374.38964992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3718968E+03 (-0.3595132E+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 = 1076.16149751
-Hartree energ DENC = -2868.00461476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06658138
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00509868
eigenvalues EBANDS = -638.45541322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.49796759 eV
energy without entropy = 2.49286891 energy(sigma->0) = 2.49626803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9922703E+02 (-0.9889259E+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 = 1076.16149751
-Hartree energ DENC = -2868.00461476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06658138
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01428722
eigenvalues EBANDS = -737.69163243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.72906308 eV
energy without entropy = -96.74335031 energy(sigma->0) = -96.73382549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4482375E+01 (-0.4473234E+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 = 1076.16149751
-Hartree energ DENC = -2868.00461476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06658138
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01832184
eigenvalues EBANDS = -742.17804185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21143788 eV
energy without entropy = -101.22975972 energy(sigma->0) = -101.21754516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8937201E-01 (-0.8933197E-01)
number of electron 49.9999993 magnetization
augmentation part 2.6970440 magnetization
Broyden mixing:
rms(total) = 0.22649E+01 rms(broyden)= 0.22640E+01
rms(prec ) = 0.27682E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.16149751
-Hartree energ DENC = -2868.00461476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06658138
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01801747
eigenvalues EBANDS = -742.26710949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30080989 eV
energy without entropy = -101.31882736 energy(sigma->0) = -101.30681572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8638497E+01 (-0.3084887E+01)
number of electron 49.9999993 magnetization
augmentation part 2.1281564 magnetization
Broyden mixing:
rms(total) = 0.11881E+01 rms(broyden)= 0.11877E+01
rms(prec ) = 0.13205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
1.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.16149751
-Hartree energ DENC = -2969.79973188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88945570
PAW double counting = 3150.37770020 -3088.76246883
entropy T*S EENTRO = 0.01638812
eigenvalues EBANDS = -637.18030516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66231313 eV
energy without entropy = -92.67870125 energy(sigma->0) = -92.66777584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8648158E+00 (-0.1711678E+00)
number of electron 49.9999993 magnetization
augmentation part 2.0425051 magnetization
Broyden mixing:
rms(total) = 0.47932E+00 rms(broyden)= 0.47926E+00
rms(prec ) = 0.58350E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
1.1135 1.4391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.16149751
-Hartree energ DENC = -2996.05954957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05815881
PAW double counting = 4856.44919393 -4794.95544565
entropy T*S EENTRO = 0.01462417
eigenvalues EBANDS = -612.10112767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79749728 eV
energy without entropy = -91.81212145 energy(sigma->0) = -91.80237201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3769234E+00 (-0.5471037E-01)
number of electron 49.9999993 magnetization
augmentation part 2.0615238 magnetization
Broyden mixing:
rms(total) = 0.16265E+00 rms(broyden)= 0.16264E+00
rms(prec ) = 0.22213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.1934 1.1115 1.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.16149751
-Hartree energ DENC = -3011.72432692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36058695
PAW double counting = 5622.82032439 -5561.33652764
entropy T*S EENTRO = 0.01361468
eigenvalues EBANDS = -597.35089409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42057392 eV
energy without entropy = -91.43418860 energy(sigma->0) = -91.42511214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8240150E-01 (-0.1303350E-01)
number of electron 49.9999993 magnetization
augmentation part 2.0637202 magnetization
Broyden mixing:
rms(total) = 0.42356E-01 rms(broyden)= 0.42334E-01
rms(prec ) = 0.85991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5837
2.4467 1.0967 1.0967 1.6948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.16149751
-Hartree energ DENC = -3027.52740044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36222690
PAW double counting = 5921.06872753 -5859.63744563
entropy T*S EENTRO = 0.01356148
eigenvalues EBANDS = -582.41449095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33817241 eV
energy without entropy = -91.35173389 energy(sigma->0) = -91.34269290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.9006528E-02 (-0.4615821E-02)
number of electron 49.9999993 magnetization
augmentation part 2.0529618 magnetization
Broyden mixing:
rms(total) = 0.30523E-01 rms(broyden)= 0.30511E-01
rms(prec ) = 0.53626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6589
2.5044 2.5044 0.9546 1.1656 1.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.16149751
-Hartree energ DENC = -3037.58018126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75584330
PAW double counting = 5934.52491995 -5873.10881756
entropy T*S EENTRO = 0.01379861
eigenvalues EBANDS = -572.73137765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32916588 eV
energy without entropy = -91.34296450 energy(sigma->0) = -91.33376542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4675995E-02 (-0.1421582E-02)
number of electron 49.9999993 magnetization
augmentation part 2.0609006 magnetization
Broyden mixing:
rms(total) = 0.15681E-01 rms(broyden)= 0.15672E-01
rms(prec ) = 0.30631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6737
2.8187 1.9838 1.9838 0.9473 1.1542 1.1542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.16149751
-Hartree energ DENC = -3038.74786696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65088695
PAW double counting = 5848.10213049 -5786.63664680
entropy T*S EENTRO = 0.01374977
eigenvalues EBANDS = -571.51274404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33384188 eV
energy without entropy = -91.34759165 energy(sigma->0) = -91.33842514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2783408E-02 (-0.2986469E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0608922 magnetization
Broyden mixing:
rms(total) = 0.11451E-01 rms(broyden)= 0.11450E-01
rms(prec ) = 0.19579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7981
3.6946 2.5452 2.0512 0.9595 1.0305 1.1528 1.1528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.16149751
-Hartree energ DENC = -3041.80730030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75709536
PAW double counting = 5869.91482647 -5808.44817032
entropy T*S EENTRO = 0.01371277
eigenvalues EBANDS = -568.56343798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33662529 eV
energy without entropy = -91.35033806 energy(sigma->0) = -91.34119621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.3936056E-02 (-0.1969225E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0576984 magnetization
Broyden mixing:
rms(total) = 0.45816E-02 rms(broyden)= 0.45765E-02
rms(prec ) = 0.88396E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8580
4.3621 2.5121 2.2377 1.4577 0.9642 1.0340 1.1481 1.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.16149751
-Hartree energ DENC = -3043.54161482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77927457
PAW double counting = 5873.04221617 -5811.57785478
entropy T*S EENTRO = 0.01375042
eigenvalues EBANDS = -566.85298161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34056134 eV
energy without entropy = -91.35431176 energy(sigma->0) = -91.34514482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3305303E-02 (-0.5570852E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0580350 magnetization
Broyden mixing:
rms(total) = 0.28375E-02 rms(broyden)= 0.28359E-02
rms(prec ) = 0.50442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9486
5.6282 2.6768 2.4050 1.6334 0.9126 1.0594 1.0594 1.0812 1.0812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.16149751
-Hartree energ DENC = -3044.00643212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77911146
PAW double counting = 5876.70905406 -5815.24414053
entropy T*S EENTRO = 0.01378688
eigenvalues EBANDS = -566.39189510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34386665 eV
energy without entropy = -91.35765353 energy(sigma->0) = -91.34846228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1521303E-02 (-0.1377657E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0575813 magnetization
Broyden mixing:
rms(total) = 0.30118E-02 rms(broyden)= 0.30115E-02
rms(prec ) = 0.43069E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9707
6.0948 2.7322 2.1183 2.1183 0.9587 0.9587 1.2138 1.2138 1.1494 1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.16149751
-Hartree energ DENC = -3044.23472406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78414878
PAW double counting = 5878.70348449 -5817.24056276
entropy T*S EENTRO = 0.01377588
eigenvalues EBANDS = -566.16815898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34538795 eV
energy without entropy = -91.35916383 energy(sigma->0) = -91.34997991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1259185E-02 (-0.3026190E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0586531 magnetization
Broyden mixing:
rms(total) = 0.18573E-02 rms(broyden)= 0.18553E-02
rms(prec ) = 0.26129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0120
6.8827 3.2293 2.5315 1.9915 1.2881 1.1551 1.1551 0.9460 0.9460 1.0035
1.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.16149751
-Hartree energ DENC = -3044.03808396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76828170
PAW double counting = 5870.83521273 -5809.36931734
entropy T*S EENTRO = 0.01374815
eigenvalues EBANDS = -566.35313712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34664713 eV
energy without entropy = -91.36039529 energy(sigma->0) = -91.35122985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2899210E-03 (-0.3632798E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0585207 magnetization
Broyden mixing:
rms(total) = 0.13388E-02 rms(broyden)= 0.13387E-02
rms(prec ) = 0.17510E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9522
6.9911 3.2803 2.5279 2.0735 1.4800 1.0737 1.0737 1.1426 1.1426 0.9385
0.9385 0.7643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.16149751
-Hartree energ DENC = -3044.08080191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77057843
PAW double counting = 5872.66887821 -5811.20382925
entropy T*S EENTRO = 0.01376250
eigenvalues EBANDS = -566.31217375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34693706 eV
energy without entropy = -91.36069955 energy(sigma->0) = -91.35152455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1950885E-03 (-0.4649019E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0584412 magnetization
Broyden mixing:
rms(total) = 0.10475E-02 rms(broyden)= 0.10468E-02
rms(prec ) = 0.13449E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0177
7.2930 4.0294 2.4858 2.4858 1.7862 1.1440 1.1440 1.0737 1.0737 0.9207
0.9207 0.9369 0.9369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.16149751
-Hartree energ DENC = -3044.05395174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76946387
PAW double counting = 5872.42376522 -5810.95856251
entropy T*S EENTRO = 0.01377412
eigenvalues EBANDS = -566.33826981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34713214 eV
energy without entropy = -91.36090627 energy(sigma->0) = -91.35172352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.1183518E-03 (-0.1147586E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0583333 magnetization
Broyden mixing:
rms(total) = 0.50308E-03 rms(broyden)= 0.50299E-03
rms(prec ) = 0.65252E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0041
7.5752 4.2838 2.6550 2.4246 1.8835 1.0072 1.0072 1.1622 1.1622 1.0797
1.0797 0.9129 0.9121 0.9121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.16149751
-Hartree energ DENC = -3044.04527366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76941544
PAW double counting = 5872.83978804 -5811.37477455
entropy T*S EENTRO = 0.01376899
eigenvalues EBANDS = -566.34682347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34725050 eV
energy without entropy = -91.36101949 energy(sigma->0) = -91.35184016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3063901E-04 (-0.1150312E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0582214 magnetization
Broyden mixing:
rms(total) = 0.24604E-03 rms(broyden)= 0.24541E-03
rms(prec ) = 0.34120E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0133
7.7050 4.5875 2.6519 2.6021 1.7907 0.9626 0.9626 1.2907 1.2907 1.1760
1.1760 1.2810 0.9165 0.9165 0.8889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.16149751
-Hartree energ DENC = -3044.05907050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77042224
PAW double counting = 5873.28794015 -5811.82311155
entropy T*S EENTRO = 0.01376471
eigenvalues EBANDS = -566.33387489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34728114 eV
energy without entropy = -91.36104584 energy(sigma->0) = -91.35186937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) :-0.2530119E-04 (-0.3233973E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0582247 magnetization
Broyden mixing:
rms(total) = 0.16453E-03 rms(broyden)= 0.16448E-03
rms(prec ) = 0.21865E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0354
7.9219 4.9263 2.9316 2.6469 1.9700 1.9421 0.9851 0.9851 1.1885 1.1885
1.1274 1.1274 0.9359 0.9359 0.8765 0.8765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.16149751
-Hartree energ DENC = -3044.05362700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77011060
PAW double counting = 5873.18906109 -5811.72422179
entropy T*S EENTRO = 0.01376600
eigenvalues EBANDS = -566.33904404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34730644 eV
energy without entropy = -91.36107244 energy(sigma->0) = -91.35189510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5880622E-05 (-0.1380876E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0582247 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.16149751
-Hartree energ DENC = -3044.05575397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77025943
PAW double counting = 5873.32104608 -5811.85622053
entropy T*S EENTRO = 0.01376741
eigenvalues EBANDS = -566.33705945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34731232 eV
energy without entropy = -91.36107973 energy(sigma->0) = -91.35190145
--------------------------------------------------------------------------------------------------------
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 -79.6921 2 -79.6854 3 -79.7482 4 -79.7295 5 -93.1573
6 -93.1223 7 -93.2069 8 -93.1136 9 -39.6872 10 -39.6773
11 -39.6801 12 -39.6343 13 -39.7444 14 -39.7290 15 -40.3771
16 -39.6339 17 -39.6470 18 -40.3871
E-fermi : -5.7204 XC(G=0): -2.5961 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3148 2.00000
2 -23.7936 2.00000
3 -23.7823 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
13.680 -16.762 -0.043 -0.021 0.002 0.055 0.026 -0.003
-16.762 20.568 0.055 0.027 -0.003 -0.070 -0.033 0.004
-0.043 0.055 -10.250 0.013 -0.036 12.662 -0.017 0.049
-0.021 0.027 0.013 -10.256 0.065 -0.017 12.669 -0.087
0.002 -0.003 -0.036 0.065 -10.343 0.049 -0.087 12.786
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0.026 -0.033 -0.017 12.669 -0.087 0.022 -15.571 0.116
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total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.152 0.070 -0.008 0.061 0.029 -0.003
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0.152 0.141 2.264 -0.028 0.072 0.279 -0.018 0.050
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-0.003 -0.002 0.050 -0.088 0.407 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 77.25095 1259.28902 -260.38058 -80.51784 -58.56433 -724.88166
Hartree 785.72699 1707.69816 550.62981 -58.98887 -40.35136 -469.35562
E(xc) -204.57993 -203.97539 -204.65082 -0.05904 -0.09710 -0.63050
Local -1443.59442 -3527.17752 -875.35988 138.35234 95.53106 1169.72393
n-local 15.35514 14.32980 14.91297 0.06589 0.42673 0.64213
augment 7.59773 6.96346 7.88056 0.04690 0.04239 0.78931
Kinetic 751.71405 732.53644 756.09434 0.97985 2.97019 23.62449
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9964321 -2.8029769 -3.3405665 -0.1207664 -0.0424229 -0.0879242
in kB -4.8008156 -4.4908661 -5.3521799 -0.1934892 -0.0679690 -0.1408702
external PRESSURE = -4.8812872 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
-----------------------------------------------------------------------------------------------
-.349E+02 0.189E+03 0.590E+02 0.358E+02 -.207E+03 -.676E+02 -.983E+00 0.178E+02 0.857E+01 0.267E-04 0.176E-03 0.175E-03
-.118E+03 -.402E+02 0.166E+03 0.120E+03 0.412E+02 -.185E+03 -.204E+01 -.104E+01 0.185E+02 0.251E-03 0.211E-03 -.291E-03
0.701E+02 0.524E+02 -.189E+03 -.648E+02 -.567E+02 0.208E+03 -.535E+01 0.452E+01 -.184E+02 -.107E-04 -.404E-04 0.486E-03
0.974E+02 -.157E+03 0.206E+02 -.111E+03 0.168E+03 -.290E+02 0.134E+02 -.109E+02 0.865E+01 0.146E-03 0.716E-04 0.935E-04
0.114E+03 0.140E+03 -.257E+02 -.116E+03 -.142E+03 0.259E+02 0.250E+01 0.222E+01 -.228E+00 -.668E-04 0.371E-03 0.395E-03
-.168E+03 0.765E+02 0.407E+02 0.171E+03 -.774E+02 -.407E+02 -.334E+01 0.104E+01 -.850E-01 0.439E-04 0.113E-03 -.486E-04
0.111E+03 -.877E+02 -.129E+03 -.113E+03 0.894E+02 0.131E+03 0.188E+01 -.170E+01 -.244E+01 0.572E-04 -.526E-03 0.309E-03
-.814E+02 -.151E+03 0.581E+02 0.832E+02 0.154E+03 -.587E+02 -.174E+01 -.287E+01 0.523E+00 0.208E-03 0.463E-05 -.127E-03
0.804E+01 0.400E+02 -.331E+02 -.794E+01 -.425E+02 0.352E+02 -.114E+00 0.244E+01 -.209E+01 -.285E-04 -.145E-04 0.381E-04
0.459E+02 0.168E+02 0.246E+02 -.484E+02 -.170E+02 -.265E+02 0.250E+01 0.169E+00 0.191E+01 -.248E-04 0.102E-04 0.292E-04
-.300E+02 0.253E+02 0.395E+02 0.312E+02 -.268E+02 -.421E+02 -.120E+01 0.146E+01 0.261E+01 0.270E-04 -.557E-05 -.533E-04
-.460E+02 0.679E+01 -.281E+02 0.481E+02 -.665E+01 0.304E+02 -.211E+01 -.200E+00 -.232E+01 0.275E-04 0.290E-04 0.321E-04
0.513E+02 -.142E+02 -.879E+01 -.544E+02 0.146E+02 0.850E+01 0.314E+01 -.469E+00 0.275E+00 -.243E-04 -.252E-04 0.602E-04
-.484E+01 -.247E+02 -.484E+02 0.600E+01 0.259E+02 0.511E+02 -.116E+01 -.129E+01 -.268E+01 0.657E-05 -.254E-05 0.460E-04
0.541E+01 -.125E+02 0.290E+02 -.435E+01 0.142E+02 -.336E+02 -.107E+01 -.167E+01 0.464E+01 0.368E-04 0.667E-06 0.327E-04
0.233E+00 -.318E+02 0.433E+02 -.862E+00 0.335E+02 -.459E+02 0.614E+00 -.168E+01 0.268E+01 0.350E-04 0.359E-04 -.407E-04
-.398E+02 -.320E+02 -.194E+02 0.420E+02 0.334E+02 0.212E+02 -.218E+01 -.139E+01 -.179E+01 -.458E-05 0.451E-05 -.144E-05
0.160E+02 -.433E+01 -.130E+02 -.171E+02 0.265E+01 0.176E+02 0.110E+01 0.171E+01 -.463E+01 0.454E-04 0.251E-04 -.314E-05
-----------------------------------------------------------------------------------------------
-.381E+01 -.811E+01 -.138E+02 0.103E-12 -.133E-12 -.711E-14 0.380E+01 0.808E+01 0.138E+02 0.751E-03 0.438E-03 0.113E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72278 2.11905 4.94111 -0.059191 0.022646 0.054374
5.59933 4.51607 4.02041 -0.000099 -0.077126 0.024770
3.29658 3.55053 6.74570 -0.049287 0.151685 0.018519
3.67903 5.86088 5.38158 -0.153891 -0.109108 0.184919
3.36080 2.16249 5.86348 0.023682 -0.051781 -0.017080
6.02798 2.98734 4.45094 0.039500 0.064831 -0.038600
2.96178 5.16412 6.69444 0.092896 -0.029324 -0.125891
5.06691 5.98972 4.51344 0.072051 0.057352 -0.149122
3.40948 1.03288 6.82600 -0.010937 -0.012762 -0.016650
2.17609 2.08760 4.96059 0.033595 -0.009658 0.018317
6.58443 2.31375 3.25239 0.007589 -0.002708 -0.005081
7.02401 3.07966 5.55698 -0.012253 -0.053038 0.017808
1.49515 5.38061 6.56582 0.024756 -0.014241 -0.016991
3.50215 5.76615 7.94269 0.005371 -0.011855 -0.007444
3.23554 8.77660 4.13070 -0.011391 0.056689 0.003179
4.78230 6.76788 3.28102 -0.013526 0.001580 0.057320
6.10168 6.64414 5.36321 0.031529 -0.016197 0.002876
3.07486 8.52571 4.82006 -0.020394 0.033014 -0.005223
-----------------------------------------------------------------------------------
total drift: -0.013871 -0.027082 -0.012954
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3473123169 eV
energy without entropy= -91.3610797301 energy(sigma->0) = -91.35190145
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.973 0.005 4.214
2 1.236 2.974 0.005 4.215
3 1.237 2.970 0.005 4.212
4 1.236 2.972 0.005 4.213
5 0.673 0.954 0.304 1.931
6 0.672 0.957 0.306 1.934
7 0.672 0.952 0.301 1.925
8 0.673 0.958 0.307 1.937
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
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 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.72 1.24 26.12
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): 155.881
User time (sec): 155.081
System time (sec): 0.800
Elapsed time (sec): 156.023
Maximum memory used (kb): 887064.
Average memory used (kb): N/A
Minor page faults: 168336
Major page faults: 0
Voluntary context switches: 2767