iterations/neb0_image03_iter136_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 02:49:38
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 0.464 0.247 0.489- 5 1.64 6 1.65
2 0.526 0.487 0.382- 6 1.63 8 1.65
3 0.317 0.355 0.689- 5 1.64 7 1.64
4 0.325 0.606 0.597- 18 0.98 7 1.66
5 0.327 0.235 0.579- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.585 0.343 0.432- 12 1.49 11 1.49 2 1.63 1 1.65
7 0.268 0.510 0.719- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.545 0.650 0.376- 15 1.48 17 1.48 16 1.49 2 1.65
9 0.333 0.106 0.653- 5 1.49
10 0.209 0.240 0.488- 5 1.49
11 0.647 0.271 0.317- 6 1.49
12 0.682 0.368 0.543- 6 1.49
13 0.119 0.517 0.724- 7 1.49
14 0.328 0.549 0.849- 7 1.49
15 0.415 0.713 0.344- 8 1.48
16 0.642 0.680 0.266- 8 1.49
17 0.601 0.705 0.502- 8 1.48
18 0.280 0.692 0.584- 4 0.98
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)
0.464125630 0.246674650 0.488775950
0.525697170 0.486853010 0.382362740
0.316521860 0.355476500 0.689371160
0.324520430 0.605693790 0.596522440
0.327263750 0.234930430 0.578509660
0.584958200 0.343254170 0.432264250
0.267679900 0.509532180 0.718908530
0.545151510 0.650269110 0.375629410
0.332813070 0.106182050 0.652770150
0.209186280 0.239748050 0.487876970
0.647161510 0.271164590 0.317458720
0.682206810 0.367729120 0.542534850
0.118647190 0.516552910 0.724090490
0.327790650 0.548979880 0.849090380
0.414546700 0.712674950 0.343522610
0.641702590 0.679736510 0.266095090
0.600547520 0.705436210 0.501704990
0.279565390 0.691629890 0.583569500
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)
0.46412563 0.24667465 0.48877595
0.52569717 0.48685301 0.38236274
0.31652186 0.35547650 0.68937116
0.32452043 0.60569379 0.59652244
0.32726375 0.23493043 0.57850966
0.58495820 0.34325417 0.43226425
0.26767990 0.50953218 0.71890853
0.54515151 0.65026911 0.37562941
0.33281307 0.10618205 0.65277015
0.20918628 0.23974805 0.48787697
0.64716151 0.27116459 0.31745872
0.68220681 0.36772912 0.54253485
0.11864719 0.51655291 0.72409049
0.32779065 0.54897988 0.84909038
0.41454670 0.71267495 0.34352261
0.64170259 0.67973651 0.26609509
0.60054752 0.70543621 0.50170499
0.27956539 0.69162989 0.58356950
position of ions in cartesian coordinates (Angst):
4.64125630 2.46674650 4.88775950
5.25697170 4.86853010 3.82362740
3.16521860 3.55476500 6.89371160
3.24520430 6.05693790 5.96522440
3.27263750 2.34930430 5.78509660
5.84958200 3.43254170 4.32264250
2.67679900 5.09532180 7.18908530
5.45151510 6.50269110 3.75629410
3.32813070 1.06182050 6.52770150
2.09186280 2.39748050 4.87876970
6.47161510 2.71164590 3.17458720
6.82206810 3.67729120 5.42534850
1.18647190 5.16552910 7.24090490
3.27790650 5.48979880 8.49090380
4.14546700 7.12674950 3.43522610
6.41702590 6.79736510 2.66095090
6.00547520 7.05436210 5.01704990
2.79565390 6.91629890 5.83569500
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1340
Maximum index for augmentation-charges 4062 (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) : 0.3659683E+03 (-0.1431895E+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 = 934.64424966
-Hartree energ DENC = -2729.01343925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89756896
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00410307
eigenvalues EBANDS = -272.28897930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.96832112 eV
energy without entropy = 365.96421805 energy(sigma->0) = 365.96695343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3636879E+03 (-0.3513526E+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 = 934.64424966
-Hartree energ DENC = -2729.01343925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89756896
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00230058
eigenvalues EBANDS = -635.97509899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.28039895 eV
energy without entropy = 2.27809837 energy(sigma->0) = 2.27963209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9809237E+02 (-0.9777153E+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 = 934.64424966
-Hartree energ DENC = -2729.01343925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89756896
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02611958
eigenvalues EBANDS = -734.09129032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.81197338 eV
energy without entropy = -95.83809296 energy(sigma->0) = -95.82067991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4389004E+01 (-0.4379208E+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 = 934.64424966
-Hartree energ DENC = -2729.01343925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89756896
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02959499
eigenvalues EBANDS = -738.48376979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20097745 eV
energy without entropy = -100.23057244 energy(sigma->0) = -100.21084245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8680119E-01 (-0.8676852E-01)
number of electron 49.9999865 magnetization
augmentation part 2.6675630 magnetization
Broyden mixing:
rms(total) = 0.22223E+01 rms(broyden)= 0.22213E+01
rms(prec ) = 0.27333E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.64424966
-Hartree energ DENC = -2729.01343925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89756896
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02934867
eigenvalues EBANDS = -738.57032467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28777864 eV
energy without entropy = -100.31712731 energy(sigma->0) = -100.29756153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8585135E+01 (-0.3062448E+01)
number of electron 49.9999890 magnetization
augmentation part 2.1069502 magnetization
Broyden mixing:
rms(total) = 0.11647E+01 rms(broyden)= 0.11643E+01
rms(prec ) = 0.13017E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1742
1.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.64424966
-Hartree energ DENC = -2832.14967937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60973403
PAW double counting = 3106.58428181 -3044.99400961
entropy T*S EENTRO = 0.02576514
eigenvalues EBANDS = -632.05813647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70264363 eV
energy without entropy = -91.72840876 energy(sigma->0) = -91.71123201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8495599E+00 (-0.1818759E+00)
number of electron 49.9999892 magnetization
augmentation part 2.0211522 magnetization
Broyden mixing:
rms(total) = 0.48319E+00 rms(broyden)= 0.48312E+00
rms(prec ) = 0.59318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2693
1.1378 1.4008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.64424966
-Hartree energ DENC = -2859.00618167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71751372
PAW double counting = 4730.15395163 -4668.67707411
entropy T*S EENTRO = 0.02640085
eigenvalues EBANDS = -606.34709501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85308375 eV
energy without entropy = -90.87948460 energy(sigma->0) = -90.86188403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4031861E+00 (-0.5763324E-01)
number of electron 49.9999891 magnetization
augmentation part 2.0448909 magnetization
Broyden mixing:
rms(total) = 0.16806E+00 rms(broyden)= 0.16804E+00
rms(prec ) = 0.23509E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4527
2.1714 1.0934 1.0934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.64424966
-Hartree energ DENC = -2874.58987133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97518649
PAW double counting = 5451.19318190 -5389.72210751
entropy T*S EENTRO = 0.02621722
eigenvalues EBANDS = -591.61190526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44989764 eV
energy without entropy = -90.47611486 energy(sigma->0) = -90.45863671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9473908E-01 (-0.1262847E-01)
number of electron 49.9999890 magnetization
augmentation part 2.0485026 magnetization
Broyden mixing:
rms(total) = 0.47439E-01 rms(broyden)= 0.47410E-01
rms(prec ) = 0.96117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3861
2.2871 1.1462 1.1462 0.9647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.64424966
-Hartree energ DENC = -2890.22828070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95829299
PAW double counting = 5751.07235966 -5689.65656532
entropy T*S EENTRO = 0.02507102
eigenvalues EBANDS = -576.80543706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35515856 eV
energy without entropy = -90.38022959 energy(sigma->0) = -90.36351557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9124956E-02 (-0.3820924E-02)
number of electron 49.9999891 magnetization
augmentation part 2.0406187 magnetization
Broyden mixing:
rms(total) = 0.34591E-01 rms(broyden)= 0.34576E-01
rms(prec ) = 0.68014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3752
2.2100 1.6589 0.8799 1.0637 1.0637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.64424966
-Hartree energ DENC = -2896.67694220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24444433
PAW double counting = 5785.62636865 -5724.22370986
entropy T*S EENTRO = 0.02565439
eigenvalues EBANDS = -570.62124977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34603361 eV
energy without entropy = -90.37168799 energy(sigma->0) = -90.35458507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2058288E-02 (-0.8160167E-03)
number of electron 49.9999891 magnetization
augmentation part 2.0413490 magnetization
Broyden mixing:
rms(total) = 0.17458E-01 rms(broyden)= 0.17438E-01
rms(prec ) = 0.44310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4628
2.4474 2.4474 1.0741 1.0741 0.8669 0.8669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.64424966
-Hartree energ DENC = -2899.89022470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29954974
PAW double counting = 5754.76281640 -5693.33389641
entropy T*S EENTRO = 0.02631249
eigenvalues EBANDS = -567.49205027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34809189 eV
energy without entropy = -90.37440439 energy(sigma->0) = -90.35686272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.1930461E-02 (-0.3692881E-03)
number of electron 49.9999891 magnetization
augmentation part 2.0412466 magnetization
Broyden mixing:
rms(total) = 0.12017E-01 rms(broyden)= 0.12014E-01
rms(prec ) = 0.26848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5208
2.7449 2.6694 1.1705 1.1705 1.0265 0.9319 0.9319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.64424966
-Hartree energ DENC = -2903.55846678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40173795
PAW double counting = 5745.46190960 -5684.01905642
entropy T*S EENTRO = 0.02620427
eigenvalues EBANDS = -563.94175183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35002235 eV
energy without entropy = -90.37622663 energy(sigma->0) = -90.35875711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.4572122E-02 (-0.3503064E-03)
number of electron 49.9999891 magnetization
augmentation part 2.0419890 magnetization
Broyden mixing:
rms(total) = 0.87266E-02 rms(broyden)= 0.87192E-02
rms(prec ) = 0.16155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6499
3.4009 2.5553 2.2870 1.1229 1.1229 0.9290 0.8906 0.8906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.64424966
-Hartree energ DENC = -2905.45870205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41454052
PAW double counting = 5729.11092455 -5667.65606218
entropy T*S EENTRO = 0.02611485
eigenvalues EBANDS = -562.07081102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35459448 eV
energy without entropy = -90.38070932 energy(sigma->0) = -90.36329943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.4852612E-02 (-0.1160504E-03)
number of electron 49.9999891 magnetization
augmentation part 2.0400271 magnetization
Broyden mixing:
rms(total) = 0.51250E-02 rms(broyden)= 0.51227E-02
rms(prec ) = 0.86196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7207
4.4872 2.5842 2.3145 1.1732 1.0813 1.0813 0.9263 0.9190 0.9190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.64424966
-Hartree energ DENC = -2906.89975838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44837057
PAW double counting = 5735.04201483 -5673.58960411
entropy T*S EENTRO = 0.02610501
eigenvalues EBANDS = -560.66597587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35944709 eV
energy without entropy = -90.38555210 energy(sigma->0) = -90.36814876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1678668E-02 (-0.3305225E-04)
number of electron 49.9999891 magnetization
augmentation part 2.0406478 magnetization
Broyden mixing:
rms(total) = 0.24727E-02 rms(broyden)= 0.24705E-02
rms(prec ) = 0.50459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7543
5.2257 2.6084 2.3772 1.2121 1.2121 0.9385 1.0595 1.0595 0.9251 0.9251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.64424966
-Hartree energ DENC = -2907.03397027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43799676
PAW double counting = 5729.03042970 -5667.57553571
entropy T*S EENTRO = 0.02614681
eigenvalues EBANDS = -560.52559389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36112576 eV
energy without entropy = -90.38727256 energy(sigma->0) = -90.36984136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1627032E-02 (-0.1305620E-04)
number of electron 49.9999891 magnetization
augmentation part 2.0408708 magnetization
Broyden mixing:
rms(total) = 0.13858E-02 rms(broyden)= 0.13854E-02
rms(prec ) = 0.30201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8285
5.8523 2.7722 2.3792 1.8803 0.9348 0.9348 1.1778 1.1778 1.0439 1.0439
0.9167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.64424966
-Hartree energ DENC = -2907.09185025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43258788
PAW double counting = 5728.60753301 -5667.15272063
entropy T*S EENTRO = 0.02614339
eigenvalues EBANDS = -560.46384703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36275279 eV
energy without entropy = -90.38889618 energy(sigma->0) = -90.37146725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1168955E-02 (-0.1090495E-04)
number of electron 49.9999891 magnetization
augmentation part 2.0409568 magnetization
Broyden mixing:
rms(total) = 0.83927E-03 rms(broyden)= 0.83899E-03
rms(prec ) = 0.15092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9792
6.8614 3.5521 2.4896 2.3711 1.2448 1.2448 0.9257 0.9257 1.1154 1.1154
0.9941 0.9105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.64424966
-Hartree energ DENC = -2907.10319855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42722021
PAW double counting = 5728.99570955 -5667.54086940
entropy T*S EENTRO = 0.02615741
eigenvalues EBANDS = -560.44834181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36392174 eV
energy without entropy = -90.39007916 energy(sigma->0) = -90.37264088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4063726E-03 (-0.4533439E-05)
number of electron 49.9999891 magnetization
augmentation part 2.0409774 magnetization
Broyden mixing:
rms(total) = 0.59458E-03 rms(broyden)= 0.59444E-03
rms(prec ) = 0.84309E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9763
7.2517 3.7326 2.4162 2.4162 1.6341 1.2192 1.2192 0.9287 0.9287 1.0703
1.0703 0.9020 0.9020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.64424966
-Hartree energ DENC = -2907.09999484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42583754
PAW double counting = 5729.86972094 -5668.41480189
entropy T*S EENTRO = 0.02615236
eigenvalues EBANDS = -560.45064308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36432812 eV
energy without entropy = -90.39048047 energy(sigma->0) = -90.37304557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1113697E-03 (-0.8388598E-06)
number of electron 49.9999891 magnetization
augmentation part 2.0409028 magnetization
Broyden mixing:
rms(total) = 0.25630E-03 rms(broyden)= 0.25599E-03
rms(prec ) = 0.43224E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0180
7.5243 4.2345 2.6238 2.2518 1.5240 1.5240 1.3156 1.3156 0.9288 0.9288
1.0724 1.0724 0.9256 1.0101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.64424966
-Hartree energ DENC = -2907.09490629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42653306
PAW double counting = 5730.52736668 -5669.07258298
entropy T*S EENTRO = 0.02614622
eigenvalues EBANDS = -560.45639703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36443949 eV
energy without entropy = -90.39058571 energy(sigma->0) = -90.37315489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.6816781E-04 (-0.9431849E-06)
number of electron 49.9999891 magnetization
augmentation part 2.0408417 magnetization
Broyden mixing:
rms(total) = 0.26709E-03 rms(broyden)= 0.26696E-03
rms(prec ) = 0.35505E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0276
7.6805 4.6470 2.6925 2.5474 1.8031 1.8031 1.1752 1.1752 0.9280 0.9280
1.0728 1.0728 0.9221 0.9832 0.9832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.64424966
-Hartree energ DENC = -2907.09654420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42709004
PAW double counting = 5730.55772762 -5669.10298978
entropy T*S EENTRO = 0.02614719
eigenvalues EBANDS = -560.45533937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36450765 eV
energy without entropy = -90.39065484 energy(sigma->0) = -90.37322338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2115650E-04 (-0.3142472E-06)
number of electron 49.9999891 magnetization
augmentation part 2.0408586 magnetization
Broyden mixing:
rms(total) = 0.14014E-03 rms(broyden)= 0.14007E-03
rms(prec ) = 0.19056E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0157
7.7980 4.7933 2.8268 2.6000 2.1873 1.3292 1.3292 0.9293 0.9293 1.2122
1.2122 1.0979 1.0979 1.0738 0.9171 0.9171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.64424966
-Hartree energ DENC = -2907.08912142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42668789
PAW double counting = 5730.17334299 -5668.71850162
entropy T*S EENTRO = 0.02614951
eigenvalues EBANDS = -560.46248700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36452881 eV
energy without entropy = -90.39067832 energy(sigma->0) = -90.37324531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5793115E-05 (-0.1790189E-06)
number of electron 49.9999891 magnetization
augmentation part 2.0408586 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.64424966
-Hartree energ DENC = -2907.09040735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42674883
PAW double counting = 5730.11052775 -5668.65571004
entropy T*S EENTRO = 0.02615008
eigenvalues EBANDS = -560.46124472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36453460 eV
energy without entropy = -90.39068468 energy(sigma->0) = -90.37325130
--------------------------------------------------------------------------------------------------------
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 -79.6393 2 -79.5523 3 -79.6731 4 -79.6782 5 -93.1098
6 -93.0412 7 -92.9903 8 -92.5745 9 -39.6783 10 -39.6672
11 -39.5901 12 -39.5795 13 -39.5265 14 -39.4621 15 -39.6209
16 -39.4476 17 -39.5981 18 -43.9764
E-fermi : -5.7212 XC(G=0): -2.6499 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2413 2.00000
2 -23.9498 2.00000
3 -23.6329 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.673 -16.752 -0.040 -0.016 0.009 0.050 0.021 -0.011
-16.752 20.555 0.051 0.021 -0.011 -0.064 -0.026 0.014
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-0.016 0.021 0.022 -10.248 0.065 -0.029 12.658 -0.087
0.009 -0.011 -0.044 0.065 -10.324 0.059 -0.087 12.760
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0.021 -0.026 -0.029 12.658 -0.087 0.039 -15.554 0.117
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total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.139 0.057 -0.031 0.056 0.023 -0.012
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-0.012 -0.005 0.061 -0.090 0.396 0.017 -0.025 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 -92.68815 1065.59275 -38.26244 -27.13211 -123.96505 -657.52963
Hartree 686.04659 1456.92409 764.12299 -13.10817 -69.39170 -474.13190
E(xc) -204.35771 -203.38359 -204.46388 -0.08837 -0.16582 -0.39729
Local -1182.61134 -3064.11831 -1321.08817 32.04126 185.60827 1118.88024
n-local 16.14819 16.97051 16.59258 -0.48901 -0.03414 0.56951
augment 7.86805 5.79092 8.07579 0.59295 0.38877 0.42196
Kinetic 759.03207 711.56174 765.00362 8.12058 7.40171 12.14861
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0292371 -3.1288357 -2.4864664 -0.0628692 -0.1579458 -0.0385032
in kB -4.8533750 -5.0129496 -3.9837602 -0.1007276 -0.2530572 -0.0616890
external PRESSURE = -4.6166949 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
-----------------------------------------------------------------------------------------------
-.461E+02 0.178E+03 0.570E+02 0.497E+02 -.195E+03 -.637E+02 -.359E+01 0.165E+02 0.668E+01 0.306E-03 -.186E-03 0.597E-04
-.256E+02 -.398E+02 0.132E+03 0.975E+01 0.365E+02 -.141E+03 0.158E+02 0.317E+01 0.864E+01 0.211E-03 0.716E-04 0.101E-03
0.445E+02 0.768E+02 -.167E+03 -.367E+02 -.835E+02 0.183E+03 -.770E+01 0.686E+01 -.164E+02 -.324E-04 -.528E-03 0.117E-03
0.185E+02 -.138E+03 0.193E+02 0.100E+02 0.122E+03 -.374E+02 -.287E+02 0.163E+02 0.180E+02 0.619E-03 0.247E-03 -.492E-03
0.105E+03 0.143E+03 -.484E+00 -.108E+03 -.146E+03 0.914E-01 0.267E+01 0.225E+01 0.382E+00 -.620E-03 -.190E-03 0.489E-03
-.163E+03 0.640E+02 0.378E+02 0.167E+03 -.641E+02 -.377E+02 -.383E+01 -.942E-01 -.105E-01 0.838E-03 0.127E-03 -.168E-03
0.992E+02 -.606E+02 -.141E+03 -.101E+03 0.626E+02 0.143E+03 0.200E+01 -.211E+01 -.233E+01 0.237E-03 0.174E-03 -.368E-03
-.488E+02 -.145E+03 0.521E+02 0.500E+02 0.149E+03 -.527E+02 -.113E+01 -.364E+01 0.539E+00 0.324E-04 0.383E-03 0.106E-03
0.720E+01 0.446E+02 -.233E+02 -.706E+01 -.473E+02 0.249E+02 -.128E+00 0.274E+01 -.160E+01 -.430E-04 -.971E-04 0.108E-04
0.449E+02 0.153E+02 0.271E+02 -.474E+02 -.152E+02 -.291E+02 0.249E+01 -.101E+00 0.192E+01 -.958E-04 -.550E-04 0.116E-05
-.309E+02 0.258E+02 0.369E+02 0.322E+02 -.273E+02 -.393E+02 -.131E+01 0.153E+01 0.244E+01 0.878E-04 -.703E-04 0.807E-05
-.455E+02 0.134E+01 -.277E+02 0.476E+02 -.862E+00 0.300E+02 -.204E+01 -.516E+00 -.233E+01 0.725E-04 -.327E-04 -.269E-04
0.495E+02 -.777E+01 -.147E+02 -.527E+02 0.790E+01 0.148E+02 0.312E+01 -.129E+00 -.119E+00 -.108E-03 -.486E-05 -.183E-06
-.736E+01 -.171E+02 -.472E+02 0.865E+01 0.179E+02 0.500E+02 -.130E+01 -.838E+00 -.278E+01 0.467E-04 0.478E-04 0.745E-04
0.252E+02 -.305E+02 0.232E+02 -.280E+02 0.318E+02 -.239E+02 0.278E+01 -.130E+01 0.695E+00 0.471E-04 0.782E-04 0.495E-04
-.286E+02 -.199E+02 0.320E+02 0.306E+02 0.206E+02 -.344E+02 -.201E+01 -.605E+00 0.228E+01 0.245E-06 0.855E-04 0.125E-04
-.267E+02 -.293E+02 -.232E+02 0.279E+02 0.305E+02 0.261E+02 -.116E+01 -.117E+01 -.268E+01 -.481E-04 0.625E-04 -.362E-04
0.488E+02 -.936E+02 0.120E+02 -.521E+02 0.100E+03 -.132E+02 0.354E+01 -.712E+01 0.126E+01 0.238E-03 -.293E-03 0.326E-04
-----------------------------------------------------------------------------------------------
0.205E+02 -.317E+02 -.146E+02 -.355E-13 0.711E-13 0.284E-13 -.205E+02 0.318E+02 0.146E+02 0.179E-02 -.179E-03 -.294E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64126 2.46675 4.88776 0.023379 0.082441 -0.035205
5.25697 4.86853 3.82363 -0.007763 -0.053632 -0.077484
3.16522 3.55477 6.89371 0.014553 0.116438 -0.035720
3.24520 6.05694 5.96522 -0.175250 0.394450 -0.070039
3.27264 2.34930 5.78510 0.063146 -0.018157 -0.009829
5.84958 3.43254 4.32264 -0.048308 -0.170588 0.080772
2.67680 5.09532 7.18909 -0.069696 -0.095811 0.196203
5.45152 6.50269 3.75629 0.027784 -0.061339 -0.144426
3.32813 1.06182 6.52770 0.012625 0.004118 -0.005702
2.09186 2.39748 4.87877 -0.012805 0.004897 -0.036997
6.47162 2.71165 3.17459 -0.036111 0.053506 0.062655
6.82207 3.67729 5.42535 0.050203 -0.037058 0.010962
1.18647 5.16553 7.24090 0.006694 -0.002985 -0.012184
3.27791 5.48980 8.49090 -0.006409 -0.024743 0.013570
4.14547 7.12675 3.43523 -0.086215 0.071601 -0.016573
6.41703 6.79737 2.66095 0.046054 0.067217 -0.082929
6.00548 7.05436 5.01705 0.023258 0.020734 0.156463
2.79565 6.91630 5.83570 0.174861 -0.351087 0.006461
-----------------------------------------------------------------------------------
total drift: 0.008319 0.013247 -0.006474
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3645346030 eV
energy without entropy= -90.3906846815 energy(sigma->0) = -90.37325130
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.974 0.005 4.214
2 1.234 2.978 0.005 4.217
3 1.235 2.975 0.005 4.215
4 1.245 2.944 0.010 4.199
5 0.671 0.957 0.308 1.936
6 0.670 0.958 0.310 1.937
7 0.674 0.961 0.299 1.935
8 0.688 0.981 0.206 1.875
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 157.121
User time (sec): 156.285
System time (sec): 0.836
Elapsed time (sec): 157.660
Maximum memory used (kb): 889276.
Average memory used (kb): N/A
Minor page faults: 144692
Major page faults: 0
Voluntary context switches: 4563