iterations/neb0_image07_iter244_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 07:53:38
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 0.476 0.222 0.499- 5 1.64 6 1.64
2 0.591 0.456 0.428- 8 1.64 6 1.64
3 0.312 0.351 0.671- 7 1.64 5 1.64
4 0.350 0.556 0.501- 7 1.64 8 1.66
5 0.336 0.214 0.584- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.615 0.296 0.455- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.291 0.512 0.647- 13 1.48 14 1.49 4 1.64 3 1.64
8 0.497 0.590 0.431- 16 1.48 17 1.49 2 1.64 4 1.66
9 0.342 0.101 0.679- 5 1.48
10 0.225 0.196 0.486- 5 1.49
11 0.660 0.233 0.328- 6 1.48
12 0.717 0.284 0.562- 6 1.49
13 0.147 0.547 0.647- 7 1.48
14 0.365 0.580 0.757- 7 1.49
15 0.339 0.928 0.504- 18 0.75
16 0.470 0.635 0.292- 8 1.48
17 0.564 0.695 0.513- 8 1.49
18 0.311 0.876 0.548- 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)
0.476079900 0.222357810 0.499200470
0.591178360 0.456388620 0.427964540
0.311891220 0.350906100 0.670972440
0.350209850 0.556132770 0.500779230
0.335888600 0.213799380 0.583676950
0.615427810 0.296449810 0.454610020
0.291199300 0.512061560 0.646939370
0.497232290 0.590271160 0.430762190
0.342341120 0.100933710 0.679247770
0.224706760 0.195742370 0.485858580
0.659850250 0.232930780 0.328299220
0.717230680 0.284122200 0.562179000
0.147153060 0.546652900 0.646522830
0.365238230 0.579763020 0.756686260
0.339474420 0.928396500 0.503847340
0.470159590 0.635001750 0.292126330
0.563996160 0.694976280 0.513078800
0.310828250 0.875631100 0.548306400
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)
0.47607990 0.22235781 0.49920047
0.59117836 0.45638862 0.42796454
0.31189122 0.35090610 0.67097244
0.35020985 0.55613277 0.50077923
0.33588860 0.21379938 0.58367695
0.61542781 0.29644981 0.45461002
0.29119930 0.51206156 0.64693937
0.49723229 0.59027116 0.43076219
0.34234112 0.10093371 0.67924777
0.22470676 0.19574237 0.48585858
0.65985025 0.23293078 0.32829922
0.71723068 0.28412220 0.56217900
0.14715306 0.54665290 0.64652283
0.36523823 0.57976302 0.75668626
0.33947442 0.92839650 0.50384734
0.47015959 0.63500175 0.29212633
0.56399616 0.69497628 0.51307880
0.31082825 0.87563110 0.54830640
position of ions in cartesian coordinates (Angst):
4.76079900 2.22357810 4.99200470
5.91178360 4.56388620 4.27964540
3.11891220 3.50906100 6.70972440
3.50209850 5.56132770 5.00779230
3.35888600 2.13799380 5.83676950
6.15427810 2.96449810 4.54610020
2.91199300 5.12061560 6.46939370
4.97232290 5.90271160 4.30762190
3.42341120 1.00933710 6.79247770
2.24706760 1.95742370 4.85858580
6.59850250 2.32930780 3.28299220
7.17230680 2.84122200 5.62179000
1.47153060 5.46652900 6.46522830
3.65238230 5.79763020 7.56686260
3.39474420 9.28396500 5.03847340
4.70159590 6.35001750 2.92126330
5.63996160 6.94976280 5.13078800
3.10828250 8.75631100 5.48306400
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1352
Maximum index for augmentation-charges 4064 (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 : 632
total energy-change (2. order) : 0.3721160E+03 (-0.1432840E+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 = 1100.66976721
-Hartree energ DENC = -2890.86842936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19648434
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00339726
eigenvalues EBANDS = -270.60325803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.11598490 eV
energy without entropy = 372.11938215 energy(sigma->0) = 372.11711731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3682157E+03 (-0.3563708E+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 = 1100.66976721
-Hartree energ DENC = -2890.86842936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19648434
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00858021
eigenvalues EBANDS = -638.83092419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.90029620 eV
energy without entropy = 3.89171599 energy(sigma->0) = 3.89743613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1005801E+03 (-0.1002344E+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 = 1100.66976721
-Hartree energ DENC = -2890.86842936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19648434
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01509415
eigenvalues EBANDS = -739.41754387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.67980953 eV
energy without entropy = -96.69490369 energy(sigma->0) = -96.68484092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4511231E+01 (-0.4500107E+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 = 1100.66976721
-Hartree energ DENC = -2890.86842936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19648434
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01870469
eigenvalues EBANDS = -743.93238523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.19104036 eV
energy without entropy = -101.20974505 energy(sigma->0) = -101.19727525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8870444E-01 (-0.8865282E-01)
number of electron 50.0000109 magnetization
augmentation part 2.6995262 magnetization
Broyden mixing:
rms(total) = 0.22773E+01 rms(broyden)= 0.22764E+01
rms(prec ) = 0.27793E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.66976721
-Hartree energ DENC = -2890.86842936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19648434
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01839360
eigenvalues EBANDS = -744.02077858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27974480 eV
energy without entropy = -101.29813840 energy(sigma->0) = -101.28587600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8669713E+01 (-0.3080144E+01)
number of electron 50.0000090 magnetization
augmentation part 2.1318303 magnetization
Broyden mixing:
rms(total) = 0.11927E+01 rms(broyden)= 0.11923E+01
rms(prec ) = 0.13250E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1948
1.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.66976721
-Hartree energ DENC = -2992.81037513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.02666195
PAW double counting = 3167.05136931 -3105.44660403
entropy T*S EENTRO = 0.02075330
eigenvalues EBANDS = -638.75675538
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.61003159 eV
energy without entropy = -92.63078488 energy(sigma->0) = -92.61694935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8658954E+00 (-0.1737554E+00)
number of electron 50.0000088 magnetization
augmentation part 2.0452612 magnetization
Broyden mixing:
rms(total) = 0.48052E+00 rms(broyden)= 0.48045E+00
rms(prec ) = 0.58414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2805
1.1143 1.4467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.66976721
-Hartree energ DENC = -3019.55919491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21756062
PAW double counting = 4903.01584367 -4841.54145073
entropy T*S EENTRO = 0.01893666
eigenvalues EBANDS = -613.20074994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.74413622 eV
energy without entropy = -91.76307288 energy(sigma->0) = -91.75044844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3759638E+00 (-0.5408367E-01)
number of electron 50.0000089 magnetization
augmentation part 2.0646135 magnetization
Broyden mixing:
rms(total) = 0.16231E+00 rms(broyden)= 0.16230E+00
rms(prec ) = 0.22140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4738
2.1954 1.1130 1.1130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.66976721
-Hartree energ DENC = -3035.23852825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51594324
PAW double counting = 5683.51999859 -5622.05863995
entropy T*S EENTRO = 0.01679600
eigenvalues EBANDS = -598.42866042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36817239 eV
energy without entropy = -91.38496840 energy(sigma->0) = -91.37377106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8193089E-01 (-0.1308981E-01)
number of electron 50.0000090 magnetization
augmentation part 2.0664242 magnetization
Broyden mixing:
rms(total) = 0.42087E-01 rms(broyden)= 0.42066E-01
rms(prec ) = 0.85187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5754
2.4324 1.0965 1.0965 1.6761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.66976721
-Hartree energ DENC = -3051.01000275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51511434
PAW double counting = 5986.30921863 -5924.90252972
entropy T*S EENTRO = 0.01643452
eigenvalues EBANDS = -583.51939493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28624151 eV
energy without entropy = -91.30267602 energy(sigma->0) = -91.29171968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.9125067E-02 (-0.4063128E-02)
number of electron 50.0000089 magnetization
augmentation part 2.0564977 magnetization
Broyden mixing:
rms(total) = 0.28974E-01 rms(broyden)= 0.28964E-01
rms(prec ) = 0.52621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6619
2.5067 2.5067 0.9606 1.1679 1.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.66976721
-Hartree energ DENC = -3060.67977874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89066445
PAW double counting = 5999.41495867 -5938.02130532
entropy T*S EENTRO = 0.01708033
eigenvalues EBANDS = -574.20365424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27711644 eV
energy without entropy = -91.29419677 energy(sigma->0) = -91.28280988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4505854E-02 (-0.1264787E-02)
number of electron 50.0000089 magnetization
augmentation part 2.0637206 magnetization
Broyden mixing:
rms(total) = 0.15210E-01 rms(broyden)= 0.15201E-01
rms(prec ) = 0.30185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6408
2.7656 1.8936 1.8936 0.9626 1.1646 1.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.66976721
-Hartree energ DENC = -3062.35407478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81110068
PAW double counting = 5917.21657569 -5855.77591679
entropy T*S EENTRO = 0.01726638
eigenvalues EBANDS = -572.50149188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28162229 eV
energy without entropy = -91.29888867 energy(sigma->0) = -91.28737775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.2924670E-02 (-0.2664571E-03)
number of electron 50.0000089 magnetization
augmentation part 2.0624496 magnetization
Broyden mixing:
rms(total) = 0.86653E-02 rms(broyden)= 0.86645E-02
rms(prec ) = 0.18037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8082
3.7251 2.5170 2.1260 1.1553 1.1553 0.9470 1.0317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.66976721
-Hartree energ DENC = -3065.30591855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91970273
PAW double counting = 5943.25599124 -5881.81774845
entropy T*S EENTRO = 0.01711987
eigenvalues EBANDS = -569.65861223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28454696 eV
energy without entropy = -91.30166684 energy(sigma->0) = -91.29025359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3801236E-02 (-0.1625744E-03)
number of electron 50.0000089 magnetization
augmentation part 2.0612161 magnetization
Broyden mixing:
rms(total) = 0.52785E-02 rms(broyden)= 0.52762E-02
rms(prec ) = 0.95586E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7275
3.7389 2.3147 2.3147 0.9429 1.1327 1.1327 1.1218 1.1218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.66976721
-Hartree energ DENC = -3067.02024224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92950763
PAW double counting = 5937.27953271 -5875.83728985
entropy T*S EENTRO = 0.01712737
eigenvalues EBANDS = -567.96190223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28834820 eV
energy without entropy = -91.30547557 energy(sigma->0) = -91.29405733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.2940538E-02 (-0.8431812E-04)
number of electron 50.0000089 magnetization
augmentation part 2.0624843 magnetization
Broyden mixing:
rms(total) = 0.45429E-02 rms(broyden)= 0.45407E-02
rms(prec ) = 0.72575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8854
5.2941 2.5799 2.3487 1.4940 1.1201 1.1201 0.9240 1.0438 1.0438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.66976721
-Hartree energ DENC = -3067.25074782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92206138
PAW double counting = 5938.05596816 -5876.61354453
entropy T*S EENTRO = 0.01738547
eigenvalues EBANDS = -567.72732979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29128874 eV
energy without entropy = -91.30867421 energy(sigma->0) = -91.29708389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1851334E-02 (-0.4301361E-04)
number of electron 50.0000089 magnetization
augmentation part 2.0613349 magnetization
Broyden mixing:
rms(total) = 0.36799E-02 rms(broyden)= 0.36785E-02
rms(prec ) = 0.52840E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8648
5.8504 2.7317 2.1762 1.9966 1.1347 1.1347 0.9438 0.9438 0.8680 0.8680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.66976721
-Hartree energ DENC = -3067.67771337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93120811
PAW double counting = 5943.64834941 -5882.20986711
entropy T*S EENTRO = 0.01737564
eigenvalues EBANDS = -567.30741115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29314007 eV
energy without entropy = -91.31051571 energy(sigma->0) = -91.29893195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.8122538E-03 (-0.1679230E-04)
number of electron 50.0000089 magnetization
augmentation part 2.0611901 magnetization
Broyden mixing:
rms(total) = 0.13747E-02 rms(broyden)= 0.13731E-02
rms(prec ) = 0.24847E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9975
6.8437 3.1516 2.5356 1.9274 1.1780 1.1780 1.2212 0.9390 1.0250 0.9867
0.9867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.66976721
-Hartree energ DENC = -3067.65823700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92557982
PAW double counting = 5941.84734183 -5880.40798673
entropy T*S EENTRO = 0.01728134
eigenvalues EBANDS = -567.32284999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29395233 eV
energy without entropy = -91.31123367 energy(sigma->0) = -91.29971277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.9095462E-03 (-0.1760629E-04)
number of electron 50.0000089 magnetization
augmentation part 2.0614954 magnetization
Broyden mixing:
rms(total) = 0.19112E-02 rms(broyden)= 0.19102E-02
rms(prec ) = 0.24662E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9843
7.0236 3.4549 2.5215 2.2047 1.5520 1.1404 1.1404 0.9220 0.9756 0.9756
0.9502 0.9502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.66976721
-Hartree energ DENC = -3067.60817164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92270488
PAW double counting = 5941.74492971 -5880.30439202
entropy T*S EENTRO = 0.01719893
eigenvalues EBANDS = -567.37205014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29486187 eV
energy without entropy = -91.31206080 energy(sigma->0) = -91.30059485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2022553E-03 (-0.2191203E-05)
number of electron 50.0000089 magnetization
augmentation part 2.0614115 magnetization
Broyden mixing:
rms(total) = 0.11082E-02 rms(broyden)= 0.11082E-02
rms(prec ) = 0.14009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0266
7.2880 3.8361 2.5214 2.5214 1.7573 1.0647 1.0647 1.1272 1.1272 1.0910
1.0910 0.9278 0.9278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.66976721
-Hartree energ DENC = -3067.59582011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92117481
PAW double counting = 5940.16104641 -5878.72030886
entropy T*S EENTRO = 0.01723768
eigenvalues EBANDS = -567.38331246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29506413 eV
energy without entropy = -91.31230180 energy(sigma->0) = -91.30081002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.1347396E-03 (-0.3786513E-05)
number of electron 50.0000089 magnetization
augmentation part 2.0612966 magnetization
Broyden mixing:
rms(total) = 0.36227E-03 rms(broyden)= 0.36085E-03
rms(prec ) = 0.48908E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0168
7.5272 4.2498 2.5371 2.5371 1.9345 1.0702 1.0702 1.2662 1.1258 1.1258
0.9075 0.9075 0.9881 0.9881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.66976721
-Hartree energ DENC = -3067.57893154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92070773
PAW double counting = 5940.00963323 -5878.56874563
entropy T*S EENTRO = 0.01726491
eigenvalues EBANDS = -567.40004596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29519887 eV
energy without entropy = -91.31246377 energy(sigma->0) = -91.30095384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3292152E-04 (-0.2408706E-06)
number of electron 50.0000089 magnetization
augmentation part 2.0613025 magnetization
Broyden mixing:
rms(total) = 0.25704E-03 rms(broyden)= 0.25700E-03
rms(prec ) = 0.33686E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0158
7.7647 4.5766 2.7332 2.4705 2.0309 1.0712 1.0712 1.0669 1.0669 1.1200
1.1200 1.1280 1.1280 0.9098 0.9787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.66976721
-Hartree energ DENC = -3067.57748499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92101219
PAW double counting = 5940.32418824 -5878.88341672
entropy T*S EENTRO = 0.01725744
eigenvalues EBANDS = -567.40170635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29523179 eV
energy without entropy = -91.31248923 energy(sigma->0) = -91.30098427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.1734597E-04 (-0.1590935E-06)
number of electron 50.0000089 magnetization
augmentation part 2.0612952 magnetization
Broyden mixing:
rms(total) = 0.18091E-03 rms(broyden)= 0.18088E-03
rms(prec ) = 0.23216E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0135
7.8399 4.7948 2.7633 2.5362 2.0305 1.0873 1.0873 1.3776 1.2625 1.2625
1.1382 1.1382 1.0487 1.0487 0.9004 0.9004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.66976721
-Hartree energ DENC = -3067.58360908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92143516
PAW double counting = 5940.31983704 -5878.87918891
entropy T*S EENTRO = 0.01725573
eigenvalues EBANDS = -567.39589748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29524913 eV
energy without entropy = -91.31250486 energy(sigma->0) = -91.30100104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.8289949E-05 (-0.8316629E-07)
number of electron 50.0000089 magnetization
augmentation part 2.0612952 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.66976721
-Hartree energ DENC = -3067.58246721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92135515
PAW double counting = 5940.21565413 -5878.77505094
entropy T*S EENTRO = 0.01725076
eigenvalues EBANDS = -567.39691772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29525742 eV
energy without entropy = -91.31250818 energy(sigma->0) = -91.30100768
--------------------------------------------------------------------------------------------------------
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 -79.7393 2 -79.7745 3 -79.6677 4 -79.6995 5 -93.0970
6 -93.1725 7 -93.0668 8 -93.2009 9 -39.6587 10 -39.6153
11 -39.6891 12 -39.6935 13 -39.6806 14 -39.6504 15 -40.5812
16 -39.7872 17 -39.7087 18 -40.5656
E-fermi : -5.7330 XC(G=0): -2.5776 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3526 2.00000
2 -23.8303 2.00000
3 -23.7905 2.00000
4 -23.2541 2.00000
5 -14.2916 2.00000
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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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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 311.83447 1192.37353 -403.54030 -89.57023 -151.61413 -678.37583
Hartree 971.94480 1653.03176 442.60406 -63.30731 -95.42685 -442.05032
E(xc) -204.59247 -204.14172 -204.99467 0.01418 -0.18409 -0.60275
Local -1859.56043 -3405.00162 -629.79883 152.76081 239.09383 1097.39757
n-local 14.58529 14.69227 15.76316 -0.58656 0.51733 1.06052
augment 7.49420 6.98559 7.94478 0.07899 0.18387 0.68181
Kinetic 747.79753 732.88862 762.10808 0.39865 7.49633 21.54166
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9635595 -1.6385171 -2.3806624 -0.2114723 0.0662897 -0.3473408
in kB -4.7481479 -2.6251950 -3.8142433 -0.3388162 0.1062078 -0.5565015
external PRESSURE = -3.7291954 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
-----------------------------------------------------------------------------------------------
-.399E+02 0.178E+03 0.558E+02 0.400E+02 -.191E+03 -.640E+02 -.151E-01 0.127E+02 0.817E+01 -.701E-04 -.310E-03 0.920E-04
-.180E+03 -.623E+02 0.969E+02 0.193E+03 0.671E+02 -.103E+03 -.138E+02 -.468E+01 0.567E+01 0.121E-03 0.145E-03 -.133E-03
0.953E+02 0.498E+02 -.201E+03 -.955E+02 -.545E+02 0.223E+03 0.188E+00 0.471E+01 -.217E+02 -.178E-03 -.213E-04 0.494E-03
0.127E+03 -.130E+03 0.840E+02 -.143E+03 0.133E+03 -.999E+02 0.163E+02 -.237E+01 0.155E+02 -.707E-04 0.209E-03 0.156E-03
0.104E+03 0.147E+03 -.228E+02 -.107E+03 -.149E+03 0.231E+02 0.237E+01 0.249E+01 -.317E+00 -.149E-03 0.233E-03 0.368E-03
-.166E+03 0.870E+02 0.390E+02 0.169E+03 -.887E+02 -.394E+02 -.315E+01 0.165E+01 0.381E+00 0.340E-04 -.799E-05 -.255E-04
0.103E+03 -.106E+03 -.126E+03 -.104E+03 0.108E+03 0.128E+03 0.836E+00 -.213E+01 -.149E+01 -.298E-04 -.337E-03 0.342E-03
-.545E+02 -.158E+03 0.828E+02 0.553E+02 0.161E+03 -.836E+02 -.115E+01 -.313E+01 0.105E+01 0.330E-04 0.142E-03 -.534E-04
0.675E+01 0.394E+02 -.340E+02 -.657E+01 -.419E+02 0.361E+02 -.131E+00 0.248E+01 -.209E+01 -.258E-04 -.402E-04 0.411E-04
0.435E+02 0.199E+02 0.275E+02 -.458E+02 -.203E+02 -.296E+02 0.235E+01 0.384E+00 0.206E+01 -.178E-04 -.387E-05 0.270E-04
-.272E+02 0.254E+02 0.418E+02 0.282E+02 -.268E+02 -.446E+02 -.955E+00 0.138E+01 0.275E+01 0.192E-04 -.309E-04 -.580E-04
-.442E+02 0.123E+02 -.280E+02 0.464E+02 -.126E+02 0.304E+02 -.219E+01 0.252E+00 -.230E+01 0.342E-04 0.365E-05 0.451E-04
0.499E+02 -.186E+02 -.116E+02 -.531E+02 0.193E+02 0.116E+02 0.313E+01 -.762E+00 0.227E-01 0.253E-05 -.134E-04 0.692E-04
-.105E+02 -.287E+02 -.466E+02 0.121E+02 0.302E+02 0.490E+02 -.158E+01 -.142E+01 -.236E+01 -.181E-04 0.170E-04 0.538E-04
-.450E+00 -.730E+01 0.161E+02 0.246E+01 0.109E+02 -.192E+02 -.196E+01 -.358E+01 0.304E+01 0.215E-04 -.318E-04 0.407E-04
0.258E+01 -.254E+02 0.489E+02 -.318E+01 0.264E+02 -.519E+02 0.602E+00 -.975E+00 0.303E+01 0.584E-05 0.452E-04 -.490E-04
-.285E+02 -.408E+02 -.157E+02 0.300E+02 0.430E+02 0.173E+02 -.140E+01 -.223E+01 -.176E+01 -.369E-04 0.498E-04 0.398E-05
0.166E+02 0.105E+02 -.132E+02 -.187E+02 -.142E+02 0.163E+02 0.196E+01 0.360E+01 -.304E+01 0.431E-04 0.136E-04 0.242E-04
-----------------------------------------------------------------------------------------------
-.149E+01 -.841E+01 -.660E+01 0.426E-13 0.853E-13 -.107E-13 0.146E+01 0.841E+01 0.662E+01 -.282E-03 0.609E-04 0.144E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.76080 2.22358 4.99200 0.091612 -0.072501 -0.000293
5.91178 4.56389 4.27965 0.058708 0.048341 -0.044384
3.11891 3.50906 6.70972 -0.060302 -0.051842 0.012643
3.50210 5.56133 5.00779 0.461172 0.200525 -0.418169
3.35889 2.13799 5.83677 -0.115001 -0.004064 0.011335
6.15428 2.96450 4.54610 -0.072272 -0.028177 -0.021176
2.91199 5.12062 6.46939 -0.101871 0.021739 0.271153
4.97232 5.90271 4.30762 -0.404401 -0.012694 0.265474
3.42341 1.00934 6.79248 0.048946 0.026400 0.075554
2.24707 1.95742 4.85859 0.038632 -0.007218 0.004369
6.59850 2.32931 3.28299 0.051632 -0.012524 -0.054508
7.17231 2.84122 5.62179 0.009605 -0.047118 0.043397
1.47153 5.46653 6.46523 -0.092036 -0.025499 0.037251
3.65238 5.79763 7.56686 0.009085 0.089533 0.014172
3.39474 9.28396 5.03847 0.047790 0.004446 -0.120209
4.70160 6.35002 2.92126 0.011769 0.012843 -0.048626
5.63996 6.94976 5.13079 0.067818 -0.027582 -0.062187
3.10828 8.75631 5.48306 -0.050886 -0.114608 0.034204
-----------------------------------------------------------------------------------
total drift: -0.030017 0.005936 0.019802
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2952574243 eV
energy without entropy= -91.3125081824 energy(sigma->0) = -91.30100768
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.982 0.004 4.220
2 1.233 2.983 0.005 4.221
3 1.239 2.971 0.005 4.215
4 1.239 2.964 0.005 4.209
5 0.674 0.959 0.309 1.942
6 0.671 0.957 0.311 1.939
7 0.676 0.968 0.311 1.954
8 0.673 0.952 0.301 1.926
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.25 26.17
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 157.776
User time (sec): 157.012
System time (sec): 0.764
Elapsed time (sec): 157.924
Maximum memory used (kb): 884760.
Average memory used (kb): N/A
Minor page faults: 136573
Major page faults: 0
Voluntary context switches: 2362