iterations/neb0_image07_iter249_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 08:07:46
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 0.477 0.220 0.500- 6 1.63 5 1.64
2 0.589 0.455 0.428- 8 1.64 6 1.64
3 0.313 0.351 0.669- 5 1.64 7 1.64
4 0.351 0.559 0.501- 8 1.64 7 1.65
5 0.336 0.213 0.584- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.614 0.295 0.455- 11 1.49 12 1.49 1 1.63 2 1.64
7 0.291 0.513 0.648- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.496 0.591 0.431- 16 1.49 17 1.50 2 1.64 4 1.64
9 0.342 0.102 0.681- 5 1.48
10 0.225 0.194 0.486- 5 1.49
11 0.660 0.233 0.328- 6 1.49
12 0.717 0.284 0.562- 6 1.49
13 0.147 0.546 0.646- 7 1.48
14 0.365 0.581 0.757- 7 1.49
15 0.339 0.928 0.502- 18 0.75
16 0.470 0.636 0.292- 8 1.49
17 0.567 0.695 0.512- 8 1.50
18 0.311 0.876 0.549- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.476818740 0.219553280 0.499665360
0.588816390 0.455400010 0.428380150
0.313096680 0.351380430 0.669240890
0.350571450 0.559044140 0.500602000
0.335573060 0.213067850 0.583670070
0.614421330 0.295296510 0.454774050
0.291050860 0.512760420 0.647679640
0.496298010 0.590584300 0.431352820
0.342252670 0.101847240 0.681419290
0.225337260 0.194255600 0.485764010
0.660442440 0.233335030 0.327806520
0.717180680 0.284418370 0.562190460
0.146784490 0.545577480 0.646152930
0.364918160 0.580711320 0.757253380
0.338769790 0.928162110 0.501955560
0.469997010 0.635508810 0.292052070
0.566646480 0.695306320 0.512025660
0.311110330 0.876308620 0.549072870
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)
0.47681874 0.21955328 0.49966536
0.58881639 0.45540001 0.42838015
0.31309668 0.35138043 0.66924089
0.35057145 0.55904414 0.50060200
0.33557306 0.21306785 0.58367007
0.61442133 0.29529651 0.45477405
0.29105086 0.51276042 0.64767964
0.49629801 0.59058430 0.43135282
0.34225267 0.10184724 0.68141929
0.22533726 0.19425560 0.48576401
0.66044244 0.23333503 0.32780652
0.71718068 0.28441837 0.56219046
0.14678449 0.54557748 0.64615293
0.36491816 0.58071132 0.75725338
0.33876979 0.92816211 0.50195556
0.46999701 0.63550881 0.29205207
0.56664648 0.69530632 0.51202566
0.31111033 0.87630862 0.54907287
position of ions in cartesian coordinates (Angst):
4.76818740 2.19553280 4.99665360
5.88816390 4.55400010 4.28380150
3.13096680 3.51380430 6.69240890
3.50571450 5.59044140 5.00602000
3.35573060 2.13067850 5.83670070
6.14421330 2.95296510 4.54774050
2.91050860 5.12760420 6.47679640
4.96298010 5.90584300 4.31352820
3.42252670 1.01847240 6.81419290
2.25337260 1.94255600 4.85764010
6.60442440 2.33335030 3.27806520
7.17180680 2.84418370 5.62190460
1.46784490 5.45577480 6.46152930
3.64918160 5.80711320 7.57253380
3.38769790 9.28162110 5.01955560
4.69997010 6.35508810 2.92052070
5.66646480 6.95306320 5.12025660
3.11110330 8.76308620 5.49072870
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4060 (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) : 0.3718990E+03 (-0.1432620E+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 = 1098.18557763
-Hartree energ DENC = -2888.80984216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17134921
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00071283
eigenvalues EBANDS = -270.37361449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.89900099 eV
energy without entropy = 371.89828817 energy(sigma->0) = 371.89876339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3679921E+03 (-0.3561943E+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 = 1098.18557763
-Hartree energ DENC = -2888.80984216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17134921
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00853949
eigenvalues EBANDS = -638.37354014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.90690202 eV
energy without entropy = 3.89836253 energy(sigma->0) = 3.90405552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1004730E+03 (-0.1001394E+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 = 1098.18557763
-Hartree energ DENC = -2888.80984216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17134921
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01422853
eigenvalues EBANDS = -738.85225548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.56612429 eV
energy without entropy = -96.58035282 energy(sigma->0) = -96.57086713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4609758E+01 (-0.4598067E+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 = 1098.18557763
-Hartree energ DENC = -2888.80984216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17134921
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01586186
eigenvalues EBANDS = -743.46364699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.17588247 eV
energy without entropy = -101.19174433 energy(sigma->0) = -101.18116975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9152737E-01 (-0.9147538E-01)
number of electron 50.0000206 magnetization
augmentation part 2.6999551 magnetization
Broyden mixing:
rms(total) = 0.22739E+01 rms(broyden)= 0.22730E+01
rms(prec ) = 0.27759E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.18557763
-Hartree energ DENC = -2888.80984216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17134921
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01564057
eigenvalues EBANDS = -743.55495307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26740983 eV
energy without entropy = -101.28305041 energy(sigma->0) = -101.27262336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8656490E+01 (-0.3085046E+01)
number of electron 50.0000172 magnetization
augmentation part 2.1317345 magnetization
Broyden mixing:
rms(total) = 0.11901E+01 rms(broyden)= 0.11898E+01
rms(prec ) = 0.13219E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1928
1.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.18557763
-Hartree energ DENC = -2990.72795700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.99499089
PAW double counting = 3163.59059184 -3101.98418086
entropy T*S EENTRO = 0.01632957
eigenvalues EBANDS = -638.32142308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.61091982 eV
energy without entropy = -92.62724939 energy(sigma->0) = -92.61636301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8571836E+00 (-0.1722455E+00)
number of electron 50.0000168 magnetization
augmentation part 2.0453835 magnetization
Broyden mixing:
rms(total) = 0.48048E+00 rms(broyden)= 0.48042E+00
rms(prec ) = 0.58397E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
1.1146 1.4442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.18557763
-Hartree energ DENC = -3017.32739695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.17319473
PAW double counting = 4890.23895867 -4828.76112047
entropy T*S EENTRO = 0.01470312
eigenvalues EBANDS = -612.91280413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.75373621 eV
energy without entropy = -91.76843933 energy(sigma->0) = -91.75863725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3747389E+00 (-0.5385609E-01)
number of electron 50.0000170 magnetization
augmentation part 2.0648607 magnetization
Broyden mixing:
rms(total) = 0.16228E+00 rms(broyden)= 0.16226E+00
rms(prec ) = 0.22141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
2.1960 1.1121 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.18557763
-Hartree energ DENC = -3032.95354778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46829421
PAW double counting = 5668.42504599 -5606.95921055
entropy T*S EENTRO = 0.01338106
eigenvalues EBANDS = -598.19368902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.37899727 eV
energy without entropy = -91.39237833 energy(sigma->0) = -91.38345762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8222495E-01 (-0.1307537E-01)
number of electron 50.0000170 magnetization
augmentation part 2.0665096 magnetization
Broyden mixing:
rms(total) = 0.42080E-01 rms(broyden)= 0.42059E-01
rms(prec ) = 0.85152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5792
2.4407 1.0950 1.0950 1.6861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.18557763
-Hartree energ DENC = -3048.74221050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46894572
PAW double counting = 5971.89723494 -5910.48607565
entropy T*S EENTRO = 0.01315348
eigenvalues EBANDS = -583.26854912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29677231 eV
energy without entropy = -91.30992579 energy(sigma->0) = -91.30115681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) : 0.9115946E-02 (-0.4196492E-02)
number of electron 50.0000169 magnetization
augmentation part 2.0564009 magnetization
Broyden mixing:
rms(total) = 0.29303E-01 rms(broyden)= 0.29292E-01
rms(prec ) = 0.52623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6512
2.4905 2.4905 0.9545 1.1604 1.1604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.18557763
-Hartree energ DENC = -3058.54646218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84966981
PAW double counting = 5983.88182374 -5922.48382789
entropy T*S EENTRO = 0.01347474
eigenvalues EBANDS = -573.82306342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28765637 eV
energy without entropy = -91.30113111 energy(sigma->0) = -91.29214795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4454621E-02 (-0.1236065E-02)
number of electron 50.0000169 magnetization
augmentation part 2.0633565 magnetization
Broyden mixing:
rms(total) = 0.14439E-01 rms(broyden)= 0.14431E-01
rms(prec ) = 0.29863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6492
2.7815 1.9154 1.9154 0.9589 1.1619 1.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.18557763
-Hartree energ DENC = -3060.02764793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76553315
PAW double counting = 5902.71681825 -5841.27269291
entropy T*S EENTRO = 0.01356276
eigenvalues EBANDS = -572.30841312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29211099 eV
energy without entropy = -91.30567375 energy(sigma->0) = -91.29663191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3144338E-02 (-0.2778244E-03)
number of electron 50.0000169 magnetization
augmentation part 2.0628448 magnetization
Broyden mixing:
rms(total) = 0.91862E-02 rms(broyden)= 0.91854E-02
rms(prec ) = 0.18097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7856
3.6373 2.5257 2.0832 1.1473 1.1473 0.9793 0.9793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.18557763
-Hartree energ DENC = -3063.04757761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87163819
PAW double counting = 5926.42229862 -5864.97792453
entropy T*S EENTRO = 0.01345748
eigenvalues EBANDS = -569.39787630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29525533 eV
energy without entropy = -91.30871280 energy(sigma->0) = -91.29974115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3513457E-02 (-0.1269671E-03)
number of electron 50.0000169 magnetization
augmentation part 2.0617239 magnetization
Broyden mixing:
rms(total) = 0.52199E-02 rms(broyden)= 0.52182E-02
rms(prec ) = 0.96643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7761
3.7481 2.3023 2.3023 0.9416 1.2180 1.2180 1.2393 1.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.18557763
-Hartree energ DENC = -3064.59631539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87751158
PAW double counting = 5919.50386873 -5858.05626222
entropy T*S EENTRO = 0.01349491
eigenvalues EBANDS = -567.86179521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29876878 eV
energy without entropy = -91.31226369 energy(sigma->0) = -91.30326709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 751
total energy-change (2. order) :-0.3895950E-02 (-0.1237357E-03)
number of electron 50.0000169 magnetization
augmentation part 2.0622232 magnetization
Broyden mixing:
rms(total) = 0.54203E-02 rms(broyden)= 0.54178E-02
rms(prec ) = 0.78316E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8556
5.1622 2.5392 2.3870 1.3214 1.1038 1.1038 0.9000 1.0914 1.0914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.18557763
-Hartree energ DENC = -3065.11752987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87744362
PAW double counting = 5925.48053646 -5864.03458171
entropy T*S EENTRO = 0.01372002
eigenvalues EBANDS = -567.34298207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30266473 eV
energy without entropy = -91.31638475 energy(sigma->0) = -91.30723807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.8689003E-03 (-0.3706038E-04)
number of electron 50.0000169 magnetization
augmentation part 2.0610099 magnetization
Broyden mixing:
rms(total) = 0.40342E-02 rms(broyden)= 0.40330E-02
rms(prec ) = 0.56731E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8639
5.7964 2.7479 2.0655 2.0655 1.1379 1.1379 0.9457 0.9457 0.8981 0.8981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.18557763
-Hartree energ DENC = -3065.41503703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88733590
PAW double counting = 5929.92989666 -5868.48685118
entropy T*S EENTRO = 0.01365307
eigenvalues EBANDS = -567.05325987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30353363 eV
energy without entropy = -91.31718670 energy(sigma->0) = -91.30808466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.9431651E-03 (-0.2414279E-04)
number of electron 50.0000169 magnetization
augmentation part 2.0612937 magnetization
Broyden mixing:
rms(total) = 0.13133E-02 rms(broyden)= 0.13109E-02
rms(prec ) = 0.24232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9901
6.8144 3.1363 2.5538 1.9644 1.1680 1.1680 1.2299 0.9753 0.9456 0.9678
0.9678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.18557763
-Hartree energ DENC = -3065.34637094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87816832
PAW double counting = 5925.79109610 -5864.34661876
entropy T*S EENTRO = 0.01360189
eigenvalues EBANDS = -567.11508223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30447680 eV
energy without entropy = -91.31807869 energy(sigma->0) = -91.30901076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.9106694E-03 (-0.1297964E-04)
number of electron 50.0000169 magnetization
augmentation part 2.0615659 magnetization
Broyden mixing:
rms(total) = 0.15937E-02 rms(broyden)= 0.15930E-02
rms(prec ) = 0.21137E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9798
7.0916 3.3587 2.5765 2.1071 1.5836 0.9725 0.9725 1.1485 1.1485 0.9490
0.9490 0.8995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.18557763
-Hartree energ DENC = -3065.32442655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87633637
PAW double counting = 5925.16461789 -5863.71941062
entropy T*S EENTRO = 0.01357558
eigenvalues EBANDS = -567.13680897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30538747 eV
energy without entropy = -91.31896305 energy(sigma->0) = -91.30991266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2575538E-03 (-0.2321423E-05)
number of electron 50.0000169 magnetization
augmentation part 2.0615491 magnetization
Broyden mixing:
rms(total) = 0.85266E-03 rms(broyden)= 0.85257E-03
rms(prec ) = 0.11012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0433
7.2877 4.0408 2.5726 2.5726 1.8346 1.0288 1.0288 1.1473 1.1473 1.0575
1.0575 0.8720 0.9156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.18557763
-Hartree energ DENC = -3065.28295356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87402024
PAW double counting = 5924.09519965 -5862.64965284
entropy T*S EENTRO = 0.01360288
eigenvalues EBANDS = -567.17659021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30564502 eV
energy without entropy = -91.31924790 energy(sigma->0) = -91.31017931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.1304422E-03 (-0.3301207E-05)
number of electron 50.0000169 magnetization
augmentation part 2.0614343 magnetization
Broyden mixing:
rms(total) = 0.52667E-03 rms(broyden)= 0.52586E-03
rms(prec ) = 0.67133E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9946
7.4773 4.3054 2.5429 2.5429 1.8460 1.0388 1.0388 1.1587 1.1587 1.1520
0.9439 0.9439 0.8875 0.8875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.18557763
-Hartree energ DENC = -3065.27201261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87358223
PAW double counting = 5924.07269515 -5862.62714812
entropy T*S EENTRO = 0.01361992
eigenvalues EBANDS = -567.18724086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30577546 eV
energy without entropy = -91.31939539 energy(sigma->0) = -91.31031544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1872416E-04 (-0.1865300E-06)
number of electron 50.0000169 magnetization
augmentation part 2.0614155 magnetization
Broyden mixing:
rms(total) = 0.26404E-03 rms(broyden)= 0.26400E-03
rms(prec ) = 0.35730E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0201
7.7888 4.6072 2.7689 2.4679 1.9617 1.0596 1.0596 1.2832 1.1755 1.1755
1.0365 1.0365 1.0508 0.9480 0.8823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.18557763
-Hartree energ DENC = -3065.27991708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87412435
PAW double counting = 5924.44192714 -5862.99657156
entropy T*S EENTRO = 0.01361078
eigenvalues EBANDS = -567.17969664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30579419 eV
energy without entropy = -91.31940497 energy(sigma->0) = -91.31033112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.2504804E-04 (-0.3436657E-06)
number of electron 50.0000169 magnetization
augmentation part 2.0613902 magnetization
Broyden mixing:
rms(total) = 0.86475E-04 rms(broyden)= 0.86164E-04
rms(prec ) = 0.13091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0251
7.9556 4.8088 2.8780 2.6259 1.9966 1.8742 1.0606 1.0606 1.1463 1.1463
1.1154 1.1154 0.9400 0.9400 0.8691 0.8691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.18557763
-Hartree energ DENC = -3065.28611822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87460576
PAW double counting = 5924.69367505 -5863.24847848
entropy T*S EENTRO = 0.01360627
eigenvalues EBANDS = -567.17383844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30581924 eV
energy without entropy = -91.31942551 energy(sigma->0) = -91.31035466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8393814E-05 (-0.1087115E-06)
number of electron 50.0000169 magnetization
augmentation part 2.0613902 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.18557763
-Hartree energ DENC = -3065.28427697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87450455
PAW double counting = 5924.72555109 -5863.28037717
entropy T*S EENTRO = 0.01360563
eigenvalues EBANDS = -567.17556358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30582763 eV
energy without entropy = -91.31943326 energy(sigma->0) = -91.31036284
--------------------------------------------------------------------------------------------------------
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 -79.7315 2 -79.6946 3 -79.7324 4 -79.7172 5 -93.1330
6 -93.1302 7 -93.1673 8 -93.1256 9 -39.6562 10 -39.6914
11 -39.6339 12 -39.6146 13 -39.7840 14 -39.7635 15 -40.5456
16 -39.6739 17 -39.6068 18 -40.5325
E-fermi : -5.6945 XC(G=0): -2.5802 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3484 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
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-16.773 20.582 0.043 0.024 -0.000 -0.054 -0.030 -0.000
-0.034 0.043 -10.251 0.013 -0.039 12.664 -0.017 0.052
-0.019 0.024 0.013 -10.256 0.062 -0.017 12.669 -0.083
-0.000 -0.000 -0.039 0.062 -10.361 0.052 -0.083 12.810
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total augmentation occupancy for first ion, spin component: 1
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0.120 0.109 2.259 -0.029 0.078 0.274 -0.018 0.053
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0.000 -0.000 0.053 -0.084 0.425 0.015 -0.024 0.081
------------------------ 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 304.24991 1206.25194 -412.31835 -93.18214 -148.35766 -676.42508
Hartree 963.23350 1664.71389 437.33245 -66.35959 -94.35437 -440.67158
E(xc) -204.56930 -204.06467 -204.91651 -0.00834 -0.18464 -0.59746
Local -1843.14997 -3430.38163 -615.96632 159.13074 235.06466 1094.12830
n-local 15.10178 14.40550 15.34391 -0.25130 0.54691 1.02666
augment 7.47318 6.99405 7.98659 0.06101 0.17312 0.68376
Kinetic 747.67608 732.35699 761.91167 0.53090 7.31923 21.42014
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4517647 -2.1908736 -3.0935125 -0.0787155 0.2072426 -0.4352551
in kB -3.9281618 -3.5101681 -4.9563556 -0.1261161 0.3320395 -0.6973558
external PRESSURE = -4.1315618 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
-----------------------------------------------------------------------------------------------
-.401E+02 0.180E+03 0.541E+02 0.401E+02 -.194E+03 -.617E+02 -.159E+00 0.136E+02 0.769E+01 0.672E-05 -.290E-03 -.145E-03
-.177E+03 -.605E+02 0.975E+02 0.191E+03 0.650E+02 -.103E+03 -.132E+02 -.450E+01 0.568E+01 0.100E-03 0.115E-03 -.163E-03
0.941E+02 0.481E+02 -.198E+03 -.938E+02 -.527E+02 0.219E+03 -.397E+00 0.466E+01 -.209E+02 -.191E-03 0.462E-04 0.159E-03
0.130E+03 -.131E+03 0.801E+02 -.147E+03 0.134E+03 -.948E+02 0.170E+02 -.281E+01 0.149E+02 -.435E-05 0.148E-03 -.581E-04
0.105E+03 0.145E+03 -.228E+02 -.108E+03 -.148E+03 0.232E+02 0.260E+01 0.248E+01 -.365E+00 0.130E-03 -.167E-03 -.103E-03
-.167E+03 0.850E+02 0.401E+02 0.170E+03 -.866E+02 -.405E+02 -.289E+01 0.175E+01 0.253E+00 -.203E-03 0.265E-03 -.651E-04
0.103E+03 -.105E+03 -.126E+03 -.104E+03 0.107E+03 0.127E+03 0.122E+01 -.199E+01 -.209E+01 0.120E-04 0.197E-03 0.117E-04
-.588E+02 -.158E+03 0.838E+02 0.593E+02 0.160E+03 -.845E+02 -.319E+00 -.282E+01 0.731E+00 0.114E-03 -.226E-03 -.201E-04
0.682E+01 0.390E+02 -.346E+02 -.665E+01 -.414E+02 0.368E+02 -.145E+00 0.243E+01 -.213E+01 -.575E-05 -.498E-04 0.636E-05
0.435E+02 0.199E+02 0.276E+02 -.459E+02 -.203E+02 -.297E+02 0.236E+01 0.409E+00 0.210E+01 0.404E-05 -.923E-05 0.689E-05
-.275E+02 0.249E+02 0.418E+02 0.284E+02 -.262E+02 -.445E+02 -.986E+00 0.133E+01 0.274E+01 -.987E-07 -.738E-05 -.352E-04
-.443E+02 0.118E+02 -.278E+02 0.465E+02 -.121E+02 0.301E+02 -.218E+01 0.214E+00 -.227E+01 0.449E-05 0.185E-04 0.947E-05
0.500E+02 -.181E+02 -.114E+02 -.533E+02 0.188E+02 0.114E+02 0.316E+01 -.723E+00 0.533E-01 0.148E-04 -.170E-05 0.335E-04
-.104E+02 -.285E+02 -.465E+02 0.120E+02 0.300E+02 0.489E+02 -.159E+01 -.144E+01 -.236E+01 -.348E-05 0.370E-04 0.335E-04
0.892E-01 -.697E+01 0.168E+02 0.173E+01 0.103E+02 -.199E+02 -.185E+01 -.343E+01 0.314E+01 0.263E-04 -.284E-04 0.326E-04
0.228E+01 -.253E+02 0.489E+02 -.283E+01 0.262E+02 -.519E+02 0.574E+00 -.965E+00 0.299E+01 0.222E-04 0.188E-04 -.183E-04
-.293E+02 -.404E+02 -.151E+02 0.307E+02 0.425E+02 0.167E+02 -.146E+01 -.219E+01 -.168E+01 -.363E-04 0.149E-04 -.212E-04
0.163E+02 0.101E+02 -.138E+02 -.181E+02 -.135E+02 0.169E+02 0.184E+01 0.345E+01 -.314E+01 0.536E-04 0.250E-04 -.433E-05
-----------------------------------------------------------------------------------------------
-.355E+01 -.947E+01 -.533E+01 -.675E-13 -.245E-12 0.533E-13 0.352E+01 0.947E+01 0.533E+01 0.446E-04 0.105E-03 -.340E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.76819 2.19553 4.99665 -0.183342 -0.136647 0.086708
5.88816 4.55400 4.28380 0.033157 -0.012030 -0.021577
3.13097 3.51380 6.69241 -0.093249 0.067304 0.041864
3.50571 5.59044 5.00602 -0.136036 -0.001343 0.206343
3.35573 2.13068 5.83670 0.142650 -0.067613 0.030868
6.14421 2.95297 4.54774 0.172043 0.162759 -0.085269
2.91051 5.12760 6.47680 0.081827 0.023698 -0.172915
4.96298 5.90584 4.31353 0.130447 0.143290 -0.025591
3.42253 1.01847 6.81419 0.017134 0.040522 0.036146
2.25337 1.94256 4.85764 -0.033557 -0.006331 -0.032772
6.60442 2.33335 3.27807 0.009772 -0.006931 0.003053
7.17181 2.84418 5.62190 -0.040565 -0.053554 -0.001687
1.46784 5.45577 6.46153 -0.108738 -0.001753 0.055799
3.64918 5.80711 7.57253 -0.004320 0.073731 0.029910
3.38770 9.28162 5.01956 -0.030860 -0.137720 0.007717
4.69997 6.35509 2.92052 0.025235 -0.012374 0.026323
5.66646 6.95306 5.12026 -0.009768 -0.112854 -0.094482
3.11110 8.76309 5.49073 0.028171 0.037847 -0.090438
-----------------------------------------------------------------------------------
total drift: -0.022668 -0.006460 0.000001
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3058276303 eV
energy without entropy= -91.3194332647 energy(sigma->0) = -91.31036284
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.005 4.220
2 1.233 2.981 0.004 4.219
3 1.238 2.972 0.005 4.216
4 1.240 2.965 0.006 4.210
5 0.674 0.958 0.307 1.938
6 0.671 0.956 0.312 1.938
7 0.675 0.960 0.303 1.938
8 0.673 0.957 0.308 1.937
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
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 0.154
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 156.648
User time (sec): 155.852
System time (sec): 0.796
Elapsed time (sec): 156.793
Maximum memory used (kb): 886600.
Average memory used (kb): N/A
Minor page faults: 146554
Major page faults: 0
Voluntary context switches: 2473