./iterations/neb0_image02_iter223_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 06:54:15
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 0.461 0.260 0.491- 6 1.64 5 1.64
2 0.530 0.489 0.368- 6 1.64 8 1.65
3 0.315 0.358 0.697- 5 1.64 7 1.65
4 0.264 0.610 0.603- 18 0.97 7 1.65
5 0.327 0.239 0.585- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.584 0.347 0.429- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.247 0.505 0.729- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.557 0.652 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.342 0.110 0.656- 5 1.49
10 0.208 0.241 0.495- 5 1.49
11 0.643 0.268 0.318- 6 1.49
12 0.683 0.377 0.536- 6 1.49
13 0.100 0.489 0.745- 7 1.48
14 0.314 0.554 0.853- 7 1.49
15 0.432 0.718 0.314- 8 1.49
16 0.668 0.681 0.263- 8 1.49
17 0.594 0.705 0.494- 8 1.50
18 0.340 0.669 0.596- 4 0.97
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)
0.460515460 0.259586010 0.490971610
0.529670710 0.489445510 0.367735780
0.314996530 0.357852350 0.697285110
0.263678540 0.610462300 0.603447080
0.327342550 0.239476070 0.584505150
0.584079030 0.347260000 0.428890400
0.247062760 0.504850590 0.729460900
0.557383810 0.651674160 0.358723600
0.341825740 0.109702230 0.655850970
0.207813670 0.241122560 0.495376780
0.643475130 0.267915320 0.318252510
0.683441480 0.376796810 0.536222610
0.100351740 0.489079120 0.745049020
0.313782060 0.554157730 0.853073160
0.432122200 0.717704260 0.313623120
0.667787080 0.680902300 0.262693000
0.594457230 0.705388410 0.493615350
0.340300510 0.669142310 0.596281890
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)
0.46051546 0.25958601 0.49097161
0.52967071 0.48944551 0.36773578
0.31499653 0.35785235 0.69728511
0.26367854 0.61046230 0.60344708
0.32734255 0.23947607 0.58450515
0.58407903 0.34726000 0.42889040
0.24706276 0.50485059 0.72946090
0.55738381 0.65167416 0.35872360
0.34182574 0.10970223 0.65585097
0.20781367 0.24112256 0.49537678
0.64347513 0.26791532 0.31825251
0.68344148 0.37679681 0.53622261
0.10035174 0.48907912 0.74504902
0.31378206 0.55415773 0.85307316
0.43212220 0.71770426 0.31362312
0.66778708 0.68090230 0.26269300
0.59445723 0.70538841 0.49361535
0.34030051 0.66914231 0.59628189
position of ions in cartesian coordinates (Angst):
4.60515460 2.59586010 4.90971610
5.29670710 4.89445510 3.67735780
3.14996530 3.57852350 6.97285110
2.63678540 6.10462300 6.03447080
3.27342550 2.39476070 5.84505150
5.84079030 3.47260000 4.28890400
2.47062760 5.04850590 7.29460900
5.57383810 6.51674160 3.58723600
3.41825740 1.09702230 6.55850970
2.07813670 2.41122560 4.95376780
6.43475130 2.67915320 3.18252510
6.83441480 3.76796810 5.36222610
1.00351740 4.89079120 7.45049020
3.13782060 5.54157730 8.53073160
4.32122200 7.17704260 3.13623120
6.67787080 6.80902300 2.62693000
5.94457230 7.05388410 4.93615350
3.40300510 6.69142310 5.96281890
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1350
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) : 0.3665279E+03 (-0.1429652E+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 = 848.07072842
-Hartree energ DENC = -2642.58504050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82084437
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00237364
eigenvalues EBANDS = -271.50583186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.52789206 eV
energy without entropy = 366.52551842 energy(sigma->0) = 366.52710084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3651937E+03 (-0.3542083E+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 = 848.07072842
-Hartree energ DENC = -2642.58504050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82084437
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00309463
eigenvalues EBANDS = -636.70027881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.33416610 eV
energy without entropy = 1.33107147 energy(sigma->0) = 1.33313456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9696458E+02 (-0.9662907E+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 = 848.07072842
-Hartree energ DENC = -2642.58504050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82084437
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02137526
eigenvalues EBANDS = -733.68313942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.63041388 eV
energy without entropy = -95.65178914 energy(sigma->0) = -95.63753897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4610119E+01 (-0.4599015E+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 = 848.07072842
-Hartree energ DENC = -2642.58504050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82084437
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02706625
eigenvalues EBANDS = -738.29894921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24053268 eV
energy without entropy = -100.26759893 energy(sigma->0) = -100.24955477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9151860E-01 (-0.9147899E-01)
number of electron 50.0000130 magnetization
augmentation part 2.6725049 magnetization
Broyden mixing:
rms(total) = 0.22219E+01 rms(broyden)= 0.22210E+01
rms(prec ) = 0.27337E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.07072842
-Hartree energ DENC = -2642.58504050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82084437
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02673908
eigenvalues EBANDS = -738.39014063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33205128 eV
energy without entropy = -100.35879036 energy(sigma->0) = -100.34096431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8656891E+01 (-0.3097841E+01)
number of electron 50.0000109 magnetization
augmentation part 2.1097619 magnetization
Broyden mixing:
rms(total) = 0.11709E+01 rms(broyden)= 0.11705E+01
rms(prec ) = 0.13040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1665
1.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.07072842
-Hartree energ DENC = -2745.79850259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59887503
PAW double counting = 3104.36240204 -3042.77870134
entropy T*S EENTRO = 0.02298297
eigenvalues EBANDS = -631.78809566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67515994 eV
energy without entropy = -91.69814291 energy(sigma->0) = -91.68282093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8185095E+00 (-0.1832368E+00)
number of electron 50.0000106 magnetization
augmentation part 2.0217147 magnetization
Broyden mixing:
rms(total) = 0.48418E+00 rms(broyden)= 0.48411E+00
rms(prec ) = 0.59051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2581
1.1450 1.3711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.07072842
-Hartree energ DENC = -2772.07609097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69541743
PAW double counting = 4732.99908486 -4671.52647036
entropy T*S EENTRO = 0.02157174
eigenvalues EBANDS = -606.67604274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85665043 eV
energy without entropy = -90.87822216 energy(sigma->0) = -90.86384101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3808545E+00 (-0.5539116E-01)
number of electron 50.0000108 magnetization
augmentation part 2.0453472 magnetization
Broyden mixing:
rms(total) = 0.16953E+00 rms(broyden)= 0.16952E+00
rms(prec ) = 0.23030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
2.2024 1.0995 1.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.07072842
-Hartree energ DENC = -2786.85291925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92287426
PAW double counting = 5438.43302674 -5376.96067871
entropy T*S EENTRO = 0.02091787
eigenvalues EBANDS = -592.74489648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47579595 eV
energy without entropy = -90.49671382 energy(sigma->0) = -90.48276857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8601150E-01 (-0.1366162E-01)
number of electron 50.0000109 magnetization
augmentation part 2.0487148 magnetization
Broyden mixing:
rms(total) = 0.42787E-01 rms(broyden)= 0.42764E-01
rms(prec ) = 0.84863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5340
2.3952 1.1056 1.1056 1.5295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.07072842
-Hartree energ DENC = -2802.89466524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96292163
PAW double counting = 5750.90464726 -5689.48840220
entropy T*S EENTRO = 0.02052642
eigenvalues EBANDS = -577.60069192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38978445 eV
energy without entropy = -90.41031087 energy(sigma->0) = -90.39662659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5014869E-02 (-0.4875122E-02)
number of electron 50.0000108 magnetization
augmentation part 2.0378349 magnetization
Broyden mixing:
rms(total) = 0.32766E-01 rms(broyden)= 0.32752E-01
rms(prec ) = 0.54601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5463
2.2723 2.2723 0.9278 1.1294 1.1294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.07072842
-Hartree energ DENC = -2811.71820781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33884868
PAW double counting = 5789.16662170 -5727.76536768
entropy T*S EENTRO = 0.02016259
eigenvalues EBANDS = -569.13270667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38476958 eV
energy without entropy = -90.40493217 energy(sigma->0) = -90.39149044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3781838E-02 (-0.8085523E-03)
number of electron 50.0000108 magnetization
augmentation part 2.0412608 magnetization
Broyden mixing:
rms(total) = 0.11885E-01 rms(broyden)= 0.11882E-01
rms(prec ) = 0.30849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5500
2.6687 2.0220 1.0304 1.1598 1.2096 1.2096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.07072842
-Hartree energ DENC = -2812.27425521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26219178
PAW double counting = 5730.77865148 -5669.34120608
entropy T*S EENTRO = 0.02005448
eigenvalues EBANDS = -568.53986748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38855142 eV
energy without entropy = -90.40860589 energy(sigma->0) = -90.39523624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2941615E-02 (-0.6375844E-03)
number of electron 50.0000108 magnetization
augmentation part 2.0446365 magnetization
Broyden mixing:
rms(total) = 0.13261E-01 rms(broyden)= 0.13253E-01
rms(prec ) = 0.23535E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5127
2.6278 2.6278 0.9658 1.1385 1.1385 1.0453 1.0453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.07072842
-Hartree energ DENC = -2814.78038621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34197280
PAW double counting = 5734.03365046 -5672.58611030
entropy T*S EENTRO = 0.01977074
eigenvalues EBANDS = -566.12627013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39149303 eV
energy without entropy = -90.41126377 energy(sigma->0) = -90.39808328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2571751E-02 (-0.1834340E-03)
number of electron 50.0000108 magnetization
augmentation part 2.0426776 magnetization
Broyden mixing:
rms(total) = 0.80833E-02 rms(broyden)= 0.80812E-02
rms(prec ) = 0.15082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6468
3.3468 2.5203 2.0756 0.9322 1.0844 1.0844 1.0652 1.0652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.07072842
-Hartree energ DENC = -2815.74933897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33737502
PAW double counting = 5718.13185644 -5656.68205785
entropy T*S EENTRO = 0.01974776
eigenvalues EBANDS = -565.15752680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39406478 eV
energy without entropy = -90.41381254 energy(sigma->0) = -90.40064737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3228784E-02 (-0.1348334E-03)
number of electron 50.0000108 magnetization
augmentation part 2.0413926 magnetization
Broyden mixing:
rms(total) = 0.69063E-02 rms(broyden)= 0.69040E-02
rms(prec ) = 0.10127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7045
4.3108 2.4373 2.4373 1.1579 1.1579 1.0702 0.8941 0.9373 0.9373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.07072842
-Hartree energ DENC = -2817.26923760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37857709
PAW double counting = 5728.97996627 -5667.53004971
entropy T*S EENTRO = 0.01962057
eigenvalues EBANDS = -563.68204980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39729357 eV
energy without entropy = -90.41691414 energy(sigma->0) = -90.40383376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1750549E-02 (-0.3084096E-04)
number of electron 50.0000108 magnetization
augmentation part 2.0406486 magnetization
Broyden mixing:
rms(total) = 0.51189E-02 rms(broyden)= 0.51181E-02
rms(prec ) = 0.73718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7857
5.1683 2.6670 2.3981 1.4523 1.0651 1.0651 1.0800 1.0800 0.9406 0.9406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.07072842
-Hartree energ DENC = -2817.72874563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38932536
PAW double counting = 5730.61070379 -5669.16274648
entropy T*S EENTRO = 0.01955454
eigenvalues EBANDS = -563.23301530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39904412 eV
energy without entropy = -90.41859865 energy(sigma->0) = -90.40556229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1510843E-02 (-0.1060986E-03)
number of electron 50.0000108 magnetization
augmentation part 2.0429717 magnetization
Broyden mixing:
rms(total) = 0.42098E-02 rms(broyden)= 0.42044E-02
rms(prec ) = 0.56918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8348
5.8830 2.7923 2.5801 1.7637 1.0259 1.0259 1.1314 1.1314 0.9895 0.9895
0.8695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.07072842
-Hartree energ DENC = -2817.59032831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36995677
PAW double counting = 5723.74198227 -5662.28940783
entropy T*S EENTRO = 0.01955602
eigenvalues EBANDS = -563.35819349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40055496 eV
energy without entropy = -90.42011098 energy(sigma->0) = -90.40707363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.6078783E-03 (-0.1529673E-04)
number of electron 50.0000108 magnetization
augmentation part 2.0426315 magnetization
Broyden mixing:
rms(total) = 0.26890E-02 rms(broyden)= 0.26888E-02
rms(prec ) = 0.33719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8116
6.1347 2.8878 2.3258 2.1053 1.0415 1.0415 1.1612 1.1612 1.0035 1.0035
0.9365 0.9365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.07072842
-Hartree energ DENC = -2817.67272353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37161775
PAW double counting = 5726.18407938 -5664.73304932
entropy T*S EENTRO = 0.01958113
eigenvalues EBANDS = -563.27654787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40116284 eV
energy without entropy = -90.42074397 energy(sigma->0) = -90.40768988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2916568E-03 (-0.7323762E-05)
number of electron 50.0000108 magnetization
augmentation part 2.0425226 magnetization
Broyden mixing:
rms(total) = 0.12254E-02 rms(broyden)= 0.12247E-02
rms(prec ) = 0.16697E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9413
7.0495 3.5443 2.5742 2.2403 1.5338 1.0657 1.0657 1.1525 1.1525 1.0335
1.0335 0.8958 0.8958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.07072842
-Hartree energ DENC = -2817.61476388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36759153
PAW double counting = 5726.66400989 -5665.21245294
entropy T*S EENTRO = 0.01955707
eigenvalues EBANDS = -563.33127578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40145449 eV
energy without entropy = -90.42101157 energy(sigma->0) = -90.40797352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.1926586E-03 (-0.5306457E-05)
number of electron 50.0000108 magnetization
augmentation part 2.0420092 magnetization
Broyden mixing:
rms(total) = 0.67964E-03 rms(broyden)= 0.67822E-03
rms(prec ) = 0.88939E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9108
7.2554 3.9434 2.6040 2.2128 1.5512 1.0645 1.0645 1.0982 1.0982 1.1128
1.1128 0.9600 0.8969 0.7771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.07072842
-Hartree energ DENC = -2817.67086789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37104249
PAW double counting = 5729.59390185 -5668.14326757
entropy T*S EENTRO = 0.01955042
eigenvalues EBANDS = -563.27788606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40164715 eV
energy without entropy = -90.42119758 energy(sigma->0) = -90.40816396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3138266E-04 (-0.5287420E-06)
number of electron 50.0000108 magnetization
augmentation part 2.0420216 magnetization
Broyden mixing:
rms(total) = 0.61365E-03 rms(broyden)= 0.61357E-03
rms(prec ) = 0.77878E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9355
7.4776 4.0247 2.4372 2.4372 1.8272 1.0881 1.0881 1.4276 1.1944 1.1944
1.1356 1.1356 0.8972 0.8336 0.8336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.07072842
-Hartree energ DENC = -2817.66040167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37044275
PAW double counting = 5728.99024839 -5667.53950428
entropy T*S EENTRO = 0.01956341
eigenvalues EBANDS = -563.28790675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40167854 eV
energy without entropy = -90.42124195 energy(sigma->0) = -90.40819967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.5464222E-04 (-0.1145978E-05)
number of electron 50.0000108 magnetization
augmentation part 2.0420817 magnetization
Broyden mixing:
rms(total) = 0.37915E-03 rms(broyden)= 0.37894E-03
rms(prec ) = 0.48443E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9586
7.7085 4.4066 2.7725 2.7725 2.0983 1.5737 1.0741 1.0741 1.0387 1.0387
1.1102 1.1102 0.9099 0.9099 0.9078 0.8321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.07072842
-Hartree energ DENC = -2817.64380063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36995299
PAW double counting = 5727.69586064 -5666.24497839
entropy T*S EENTRO = 0.01957542
eigenvalues EBANDS = -563.30422281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40173318 eV
energy without entropy = -90.42130859 energy(sigma->0) = -90.40825832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.7781770E-05 (-0.4673771E-06)
number of electron 50.0000108 magnetization
augmentation part 2.0420817 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.07072842
-Hartree energ DENC = -2817.63909311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36974309
PAW double counting = 5727.65930370 -5666.20829929
entropy T*S EENTRO = 0.01956244
eigenvalues EBANDS = -563.30883740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40174096 eV
energy without entropy = -90.42130340 energy(sigma->0) = -90.40826177
--------------------------------------------------------------------------------------------------------
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 -79.6912 2 -79.6975 3 -79.6151 4 -79.6566 5 -93.0869
6 -93.1107 7 -92.9756 8 -92.8459 9 -39.6493 10 -39.6048
11 -39.6299 12 -39.6346 13 -39.5749 14 -39.6383 15 -39.8089
16 -39.8036 17 -39.8468 18 -44.0280
E-fermi : -5.7940 XC(G=0): -2.6709 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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
13.682 -16.765 -0.033 -0.015 0.004 0.042 0.019 -0.005
-16.765 20.571 0.042 0.019 -0.005 -0.053 -0.024 0.006
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-0.015 0.019 0.025 -10.261 0.069 -0.034 12.677 -0.092
0.004 -0.005 -0.046 0.069 -10.332 0.062 -0.092 12.771
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total augmentation occupancy for first ion, spin component: 1
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-0.006 -0.003 0.063 -0.095 0.397 0.018 -0.027 0.073
------------------------ 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 -21.82170 879.05494 -9.16460 4.87104 -161.60471 -602.10989
Hartree 728.44077 1319.72369 769.48689 -32.01236 -94.13864 -429.53653
E(xc) -204.19893 -203.51566 -204.35998 0.19399 -0.17542 -0.31936
Local -1285.62078 -2753.04941 -1352.83921 40.16750 247.85504 1017.74876
n-local 16.74016 16.61706 16.18320 0.20846 -0.30029 -0.28157
augment 7.19183 6.48592 8.07589 -0.78758 0.39235 0.52272
Kinetic 748.74013 724.19924 761.99144 -12.74378 8.10740 13.94225
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9954754 -2.9511613 -3.0932989 -0.1027228 0.1357403 -0.0336061
in kB -4.7992828 -4.7282838 -4.9560134 -0.1645802 0.2174800 -0.0538430
external PRESSURE = -4.8278600 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
-----------------------------------------------------------------------------------------------
-.403E+02 0.161E+03 0.517E+02 0.419E+02 -.174E+03 -.580E+02 -.161E+01 0.136E+02 0.619E+01 0.147E-03 0.874E-04 0.600E-03
-.126E+02 -.414E+02 0.126E+03 -.363E+01 0.372E+02 -.136E+03 0.163E+02 0.427E+01 0.105E+02 0.128E-02 0.580E-03 0.511E-03
0.168E+02 0.687E+02 -.162E+03 -.622E+01 -.734E+02 0.179E+03 -.106E+02 0.484E+01 -.162E+02 0.212E-03 -.696E-03 0.410E-03
0.105E+03 -.144E+03 0.520E+02 -.135E+03 0.141E+03 -.738E+02 0.298E+02 0.360E+01 0.218E+02 -.773E-03 0.676E-03 -.311E-03
0.955E+02 0.145E+03 -.133E+01 -.981E+02 -.147E+03 0.107E+01 0.271E+01 0.226E+01 0.174E+00 -.987E-03 -.552E-04 0.128E-02
-.156E+03 0.624E+02 0.312E+02 0.160E+03 -.631E+02 -.313E+02 -.393E+01 0.587E+00 0.113E+00 0.133E-02 -.214E-03 0.132E-03
0.862E+02 -.486E+02 -.140E+03 -.880E+02 0.503E+02 0.143E+03 0.178E+01 -.176E+01 -.245E+01 0.881E-04 0.193E-03 -.606E-03
-.480E+02 -.142E+03 0.462E+02 0.483E+02 0.145E+03 -.464E+02 -.344E+00 -.323E+01 0.197E+00 0.961E-04 0.102E-02 0.425E-04
0.372E+01 0.452E+02 -.224E+02 -.341E+01 -.480E+02 0.240E+02 -.311E+00 0.277E+01 -.153E+01 -.805E-04 -.873E-04 0.110E-03
0.440E+02 0.167E+02 0.265E+02 -.465E+02 -.166E+02 -.284E+02 0.251E+01 -.367E-01 0.190E+01 -.970E-04 -.456E-04 0.109E-03
-.297E+02 0.283E+02 0.353E+02 0.310E+02 -.300E+02 -.377E+02 -.127E+01 0.171E+01 0.239E+01 0.848E-04 -.819E-04 -.273E-04
-.440E+02 -.186E+00 -.271E+02 0.461E+02 0.765E+00 0.293E+02 -.209E+01 -.609E+00 -.225E+01 0.753E-04 -.187E-04 0.600E-04
0.488E+02 -.551E+00 -.181E+02 -.520E+02 0.191E+00 0.184E+02 0.318E+01 0.319E+00 -.329E+00 -.709E-04 0.503E-05 -.531E-05
-.935E+01 -.191E+02 -.450E+02 0.108E+02 0.202E+02 0.476E+02 -.141E+01 -.102E+01 -.264E+01 0.146E-04 0.537E-04 0.414E-04
0.237E+02 -.293E+02 0.220E+02 -.264E+02 0.307E+02 -.230E+02 0.267E+01 -.139E+01 0.967E+00 0.414E-04 0.679E-04 0.333E-04
-.308E+02 -.190E+02 0.278E+02 0.331E+02 0.196E+02 -.298E+02 -.230E+01 -.615E+00 0.201E+01 -.229E-04 0.755E-04 -.109E-04
-.206E+02 -.284E+02 -.250E+02 0.214E+02 0.295E+02 0.277E+02 -.793E+00 -.110E+01 -.271E+01 -.404E-04 0.581E-04 0.170E-04
-.602E+02 -.738E+02 0.405E+01 0.668E+02 0.790E+02 -.481E+01 -.651E+01 -.520E+01 0.827E+00 -.583E-03 -.316E-03 0.665E-04
-----------------------------------------------------------------------------------------------
-.277E+02 -.190E+02 -.189E+02 0.284E-13 -.426E-13 0.187E-13 0.277E+02 0.190E+02 0.189E+02 0.715E-03 0.131E-02 0.246E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60515 2.59586 4.90972 0.054217 0.028324 -0.030540
5.29671 4.89446 3.67736 0.007913 0.057046 -0.029209
3.14997 3.57852 6.97285 -0.026250 0.114510 0.046582
2.63679 6.10462 6.03447 -0.102902 0.021215 -0.002468
3.27343 2.39476 5.84505 0.013680 -0.037716 -0.086425
5.84079 3.47260 4.28890 0.018923 -0.076000 0.031431
2.47063 5.04851 7.29461 0.016381 -0.039491 -0.030042
5.57384 6.51674 3.58724 -0.003751 -0.033035 -0.008341
3.41826 1.09702 6.55851 -0.006180 0.026100 -0.009080
2.07814 2.41123 4.95377 0.000784 -0.018215 0.023946
6.43475 2.67915 3.18253 0.000849 -0.017445 0.011989
6.83441 3.76797 5.36223 -0.005827 -0.029837 0.015197
1.00352 4.89079 7.45049 -0.017764 -0.041310 0.022894
3.13782 5.54158 8.53073 -0.000013 0.042735 -0.014910
4.32122 7.17704 3.13623 -0.051263 0.027686 -0.030630
6.67787 6.80902 2.62693 -0.001256 0.000800 0.016298
5.94457 7.05388 4.93615 -0.006174 -0.014250 0.005703
3.40301 6.69142 5.96282 0.108632 -0.011117 0.067606
-----------------------------------------------------------------------------------
total drift: -0.000979 -0.009529 -0.007010
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4017409592 eV
energy without entropy= -90.4213034025 energy(sigma->0) = -90.40826177
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.219
2 1.235 2.973 0.005 4.213
3 1.237 2.971 0.005 4.213
4 1.243 2.950 0.010 4.203
5 0.671 0.958 0.309 1.937
6 0.670 0.959 0.310 1.939
7 0.675 0.960 0.298 1.933
8 0.687 0.980 0.204 1.871
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.241
User time (sec): 158.389
System time (sec): 0.852
Elapsed time (sec): 159.343
Maximum memory used (kb): 890556.
Average memory used (kb): N/A
Minor page faults: 166667
Major page faults: 0
Voluntary context switches: 2848