iterations/neb0_image03_iter25_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:37:45
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 0.470 0.232 0.479- 5 1.64 6 1.66
2 0.540 0.478 0.383- 6 1.66 8 1.66
3 0.332 0.376 0.660- 5 1.64 7 1.65
4 0.310 0.629 0.588- 18 1.00 7 1.66
5 0.332 0.241 0.568- 10 1.50 9 1.50 3 1.64 1 1.64
6 0.596 0.330 0.434- 11 1.51 12 1.52 1 1.66 2 1.66
7 0.274 0.522 0.710- 13 1.47 14 1.47 3 1.65 4 1.66
8 0.520 0.643 0.390- 17 1.46 16 1.48 15 1.49 2 1.66
9 0.326 0.119 0.655- 5 1.50
10 0.215 0.243 0.474- 5 1.50
11 0.667 0.247 0.329- 6 1.51
12 0.690 0.337 0.552- 6 1.52
13 0.128 0.508 0.720- 7 1.47
14 0.341 0.550 0.837- 7 1.47
15 0.388 0.712 0.375- 8 1.49
16 0.589 0.696 0.271- 8 1.48
17 0.574 0.681 0.520- 8 1.46
18 0.319 0.729 0.586- 4 1.00
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)
0.469848390 0.232069040 0.479443190
0.540293980 0.477831640 0.383023120
0.332325100 0.376292540 0.660009530
0.309856940 0.629339080 0.588009080
0.331571680 0.241096570 0.568051600
0.595606580 0.329711930 0.433568960
0.274011400 0.522005360 0.709610750
0.519873980 0.642808150 0.389599180
0.326101890 0.118744770 0.654971530
0.214777200 0.242693550 0.474460900
0.666896420 0.246529740 0.328985300
0.689745720 0.336826340 0.552298930
0.128166750 0.507912630 0.719635200
0.341345700 0.550348520 0.837347860
0.388343110 0.711965410 0.375023760
0.588760000 0.696467900 0.270714150
0.573991180 0.681196170 0.519839320
0.318570120 0.728678640 0.586465630
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)
0.46984839 0.23206904 0.47944319
0.54029398 0.47783164 0.38302312
0.33232510 0.37629254 0.66000953
0.30985694 0.62933908 0.58800908
0.33157168 0.24109657 0.56805160
0.59560658 0.32971193 0.43356896
0.27401140 0.52200536 0.70961075
0.51987398 0.64280815 0.38959918
0.32610189 0.11874477 0.65497153
0.21477720 0.24269355 0.47446090
0.66689642 0.24652974 0.32898530
0.68974572 0.33682634 0.55229893
0.12816675 0.50791263 0.71963520
0.34134570 0.55034852 0.83734786
0.38834311 0.71196541 0.37502376
0.58876000 0.69646790 0.27071415
0.57399118 0.68119617 0.51983932
0.31857012 0.72867864 0.58646563
position of ions in cartesian coordinates (Angst):
4.69848390 2.32069040 4.79443190
5.40293980 4.77831640 3.83023120
3.32325100 3.76292540 6.60009530
3.09856940 6.29339080 5.88009080
3.31571680 2.41096570 5.68051600
5.95606580 3.29711930 4.33568960
2.74011400 5.22005360 7.09610750
5.19873980 6.42808150 3.89599180
3.26101890 1.18744770 6.54971530
2.14777200 2.42693550 4.74460900
6.66896420 2.46529740 3.28985300
6.89745720 3.36826340 5.52298930
1.28166750 5.07912630 7.19635200
3.41345700 5.50348520 8.37347860
3.88343110 7.11965410 3.75023760
5.88760000 6.96467900 2.70714150
5.73991180 6.81196170 5.19839320
3.18570120 7.28678640 5.86465630
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 4067 (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) : 0.3651896E+03 (-0.1430345E+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 = 951.00539842
-Hartree energ DENC = -2748.59954095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84924966
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00945935
eigenvalues EBANDS = -269.78083336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.18963242 eV
energy without entropy = 365.19909176 energy(sigma->0) = 365.19278553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3613000E+03 (-0.3480280E+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 = 951.00539842
-Hartree energ DENC = -2748.59954095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84924966
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00220235
eigenvalues EBANDS = -631.09251664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.88961084 eV
energy without entropy = 3.88740848 energy(sigma->0) = 3.88887672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9921352E+02 (-0.9888028E+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 = 951.00539842
-Hartree energ DENC = -2748.59954095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84924966
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01592849
eigenvalues EBANDS = -730.31976136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.32390774 eV
energy without entropy = -95.33983624 energy(sigma->0) = -95.32921724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4347727E+01 (-0.4336607E+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 = 951.00539842
-Hartree energ DENC = -2748.59954095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84924966
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02079237
eigenvalues EBANDS = -734.67235214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.67163466 eV
energy without entropy = -99.69242702 energy(sigma->0) = -99.67856544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8479488E-01 (-0.8474336E-01)
number of electron 50.0000229 magnetization
augmentation part 2.6716336 magnetization
Broyden mixing:
rms(total) = 0.22028E+01 rms(broyden)= 0.22017E+01
rms(prec ) = 0.27169E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.00539842
-Hartree energ DENC = -2748.59954095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84924966
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02034476
eigenvalues EBANDS = -734.75669942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.75642953 eV
energy without entropy = -99.77677429 energy(sigma->0) = -99.76321112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8557414E+01 (-0.3063626E+01)
number of electron 50.0000194 magnetization
augmentation part 2.1081185 magnetization
Broyden mixing:
rms(total) = 0.11468E+01 rms(broyden)= 0.11464E+01
rms(prec ) = 0.12838E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1640
1.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.00539842
-Hartree energ DENC = -2850.98349803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.51694024
PAW double counting = 3071.78336944 -3010.18346376
entropy T*S EENTRO = 0.02456510
eigenvalues EBANDS = -628.99747779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19901518 eV
energy without entropy = -91.22358028 energy(sigma->0) = -91.20720355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8373523E+00 (-0.1760054E+00)
number of electron 50.0000191 magnetization
augmentation part 2.0232896 magnetization
Broyden mixing:
rms(total) = 0.48176E+00 rms(broyden)= 0.48170E+00
rms(prec ) = 0.59236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2702
1.1381 1.4024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.00539842
-Hartree energ DENC = -2876.52686666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.54240739
PAW double counting = 4628.15349189 -4566.66533543
entropy T*S EENTRO = 0.02114426
eigenvalues EBANDS = -604.52705392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36166286 eV
energy without entropy = -90.38280712 energy(sigma->0) = -90.36871094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4059413E+00 (-0.6167781E-01)
number of electron 50.0000192 magnetization
augmentation part 2.0466789 magnetization
Broyden mixing:
rms(total) = 0.16176E+00 rms(broyden)= 0.16174E+00
rms(prec ) = 0.22673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4590
2.1693 1.1038 1.1038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.00539842
-Hartree energ DENC = -2891.87812262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.79720074
PAW double counting = 5332.48762039 -5271.00255389
entropy T*S EENTRO = 0.01889460
eigenvalues EBANDS = -590.01931042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95572158 eV
energy without entropy = -89.97461618 energy(sigma->0) = -89.96201978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8984088E-01 (-0.1337546E-01)
number of electron 50.0000192 magnetization
augmentation part 2.0491258 magnetization
Broyden mixing:
rms(total) = 0.44443E-01 rms(broyden)= 0.44421E-01
rms(prec ) = 0.91056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4959
2.3626 1.1052 1.1052 1.4107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.00539842
-Hartree energ DENC = -2907.91515808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.79764655
PAW double counting = 5597.76370451 -5536.33567386
entropy T*S EENTRO = 0.01812799
eigenvalues EBANDS = -574.83507743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.86588070 eV
energy without entropy = -89.88400869 energy(sigma->0) = -89.87192336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8756235E-02 (-0.4886000E-02)
number of electron 50.0000191 magnetization
augmentation part 2.0384207 magnetization
Broyden mixing:
rms(total) = 0.33416E-01 rms(broyden)= 0.33402E-01
rms(prec ) = 0.58355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5506
2.2926 2.2926 0.9206 1.1235 1.1235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.00539842
-Hartree energ DENC = -2916.95247136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17877051
PAW double counting = 5636.53165133 -5575.11903742
entropy T*S EENTRO = 0.01712896
eigenvalues EBANDS = -566.15371612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.85712447 eV
energy without entropy = -89.87425343 energy(sigma->0) = -89.86283412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3696682E-02 (-0.8446183E-03)
number of electron 50.0000191 magnetization
augmentation part 2.0423358 magnetization
Broyden mixing:
rms(total) = 0.12673E-01 rms(broyden)= 0.12671E-01
rms(prec ) = 0.33143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5589
2.6320 2.0609 0.9682 1.3308 1.1807 1.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.00539842
-Hartree energ DENC = -2918.30144517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12557634
PAW double counting = 5576.95637339 -5515.50744427
entropy T*S EENTRO = 0.01659551
eigenvalues EBANDS = -564.79102656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.86082115 eV
energy without entropy = -89.87741666 energy(sigma->0) = -89.86635299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3202388E-02 (-0.5836646E-03)
number of electron 50.0000191 magnetization
augmentation part 2.0448990 magnetization
Broyden mixing:
rms(total) = 0.13322E-01 rms(broyden)= 0.13315E-01
rms(prec ) = 0.24041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5424
2.6697 2.6697 0.9485 1.1690 1.1690 1.0856 1.0856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.00539842
-Hartree energ DENC = -2921.08313209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20716483
PAW double counting = 5577.91985498 -5516.45993793
entropy T*S EENTRO = 0.01625166
eigenvalues EBANDS = -562.10477462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.86402354 eV
energy without entropy = -89.88027520 energy(sigma->0) = -89.86944076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2632262E-02 (-0.1685121E-03)
number of electron 50.0000191 magnetization
augmentation part 2.0434476 magnetization
Broyden mixing:
rms(total) = 0.76770E-02 rms(broyden)= 0.76753E-02
rms(prec ) = 0.15427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7000
3.6953 2.3317 2.3317 0.9341 1.0856 1.0856 1.0680 1.0680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.00539842
-Hartree energ DENC = -2922.01099084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20084048
PAW double counting = 5565.77063619 -5504.30814720
entropy T*S EENTRO = 0.01592721
eigenvalues EBANDS = -561.17547127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.86665580 eV
energy without entropy = -89.88258301 energy(sigma->0) = -89.87196487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3643787E-02 (-0.1470880E-03)
number of electron 50.0000191 magnetization
augmentation part 2.0420242 magnetization
Broyden mixing:
rms(total) = 0.59701E-02 rms(broyden)= 0.59677E-02
rms(prec ) = 0.93592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7095
4.3599 2.4510 2.4510 0.9646 0.9646 1.1431 1.1431 1.0560 0.8519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.00539842
-Hartree energ DENC = -2923.67297730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24399476
PAW double counting = 5579.57650041 -5518.11405085
entropy T*S EENTRO = 0.01562947
eigenvalues EBANDS = -559.55994570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87029959 eV
energy without entropy = -89.88592906 energy(sigma->0) = -89.87550941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.2429225E-02 (-0.3488205E-04)
number of electron 50.0000191 magnetization
augmentation part 2.0414897 magnetization
Broyden mixing:
rms(total) = 0.42814E-02 rms(broyden)= 0.42807E-02
rms(prec ) = 0.63633E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8045
5.4610 2.6700 2.3244 1.5251 1.0726 1.0726 1.0954 1.0954 0.8802 0.8481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.00539842
-Hartree energ DENC = -2924.01331068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24619770
PAW double counting = 5578.62623633 -5517.16522433
entropy T*S EENTRO = 0.01555426
eigenvalues EBANDS = -559.22273170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87272881 eV
energy without entropy = -89.88828307 energy(sigma->0) = -89.87791356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1318812E-02 (-0.5024946E-04)
number of electron 50.0000191 magnetization
augmentation part 2.0429510 magnetization
Broyden mixing:
rms(total) = 0.28720E-02 rms(broyden)= 0.28685E-02
rms(prec ) = 0.41343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9173
6.1102 3.0791 2.5659 1.8835 1.0763 1.0763 1.1513 1.1513 1.1875 0.9044
0.9044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.00539842
-Hartree energ DENC = -2923.92345796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23178022
PAW double counting = 5573.28878326 -5511.82471676
entropy T*S EENTRO = 0.01556113
eigenvalues EBANDS = -559.30254713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87404762 eV
energy without entropy = -89.88960875 energy(sigma->0) = -89.87923466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.9964692E-03 (-0.1832566E-04)
number of electron 50.0000191 magnetization
augmentation part 2.0430363 magnetization
Broyden mixing:
rms(total) = 0.14295E-02 rms(broyden)= 0.14286E-02
rms(prec ) = 0.18806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9171
6.6057 3.3736 2.5325 2.1022 1.4233 1.0628 1.0628 1.1193 1.1193 0.9101
0.8466 0.8466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.00539842
-Hartree energ DENC = -2923.97129811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23022174
PAW double counting = 5575.34113203 -5513.87779114
entropy T*S EENTRO = 0.01554087
eigenvalues EBANDS = -559.25339909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87504409 eV
energy without entropy = -89.89058496 energy(sigma->0) = -89.88022438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2214376E-03 (-0.3383760E-05)
number of electron 50.0000191 magnetization
augmentation part 2.0429783 magnetization
Broyden mixing:
rms(total) = 0.90022E-03 rms(broyden)= 0.89995E-03
rms(prec ) = 0.11898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9952
7.1454 3.7942 2.5148 2.5148 1.7385 1.0474 1.0474 1.1288 1.1288 1.0458
1.0458 0.8932 0.8932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.00539842
-Hartree energ DENC = -2923.93075239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22805177
PAW double counting = 5575.46336838 -5513.99990414
entropy T*S EENTRO = 0.01552762
eigenvalues EBANDS = -559.29210639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87526553 eV
energy without entropy = -89.89079315 energy(sigma->0) = -89.88044140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 554
total energy-change (2. order) :-0.1686425E-03 (-0.3076193E-05)
number of electron 50.0000191 magnetization
augmentation part 2.0427118 magnetization
Broyden mixing:
rms(total) = 0.37568E-03 rms(broyden)= 0.37516E-03
rms(prec ) = 0.51120E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9450
7.3910 4.0753 2.5915 2.3968 1.6655 1.0411 1.0411 1.1383 1.1383 1.0535
1.0535 0.9236 0.9236 0.7973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.00539842
-Hartree energ DENC = -2923.93378969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22884002
PAW double counting = 5576.81085018 -5515.34765768
entropy T*S EENTRO = 0.01551625
eigenvalues EBANDS = -559.28974287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87543417 eV
energy without entropy = -89.89095043 energy(sigma->0) = -89.88060626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1957513E-04 (-0.1897772E-06)
number of electron 50.0000191 magnetization
augmentation part 2.0426857 magnetization
Broyden mixing:
rms(total) = 0.32459E-03 rms(broyden)= 0.32455E-03
rms(prec ) = 0.43211E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0119
7.6651 4.2971 2.4549 2.2950 2.2950 1.7369 1.0629 1.0629 1.1852 1.1852
1.0963 1.0963 0.9272 0.9272 0.8915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.00539842
-Hartree energ DENC = -2923.93423543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22886659
PAW double counting = 5576.80986468 -5515.34672357
entropy T*S EENTRO = 0.01552070
eigenvalues EBANDS = -559.28929633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87545375 eV
energy without entropy = -89.89097445 energy(sigma->0) = -89.88062731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.5311296E-04 (-0.8897473E-06)
number of electron 50.0000191 magnetization
augmentation part 2.0427176 magnetization
Broyden mixing:
rms(total) = 0.33727E-03 rms(broyden)= 0.33712E-03
rms(prec ) = 0.43289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9962
7.8363 4.6771 2.9128 2.4441 2.2434 1.5880 1.0422 1.0422 1.1327 1.1327
1.1189 1.1189 0.9421 0.9421 0.8831 0.8831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.00539842
-Hartree energ DENC = -2923.92933252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22878295
PAW double counting = 5576.24491021 -5514.78170447
entropy T*S EENTRO = 0.01553201
eigenvalues EBANDS = -559.29424465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87550686 eV
energy without entropy = -89.89103887 energy(sigma->0) = -89.88068420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.4527175E-05 (-0.1419827E-06)
number of electron 50.0000191 magnetization
augmentation part 2.0427176 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.00539842
-Hartree energ DENC = -2923.92711354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22873053
PAW double counting = 5576.31441900 -5514.85114017
entropy T*S EENTRO = 0.01552696
eigenvalues EBANDS = -559.29648378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87551139 eV
energy without entropy = -89.89103834 energy(sigma->0) = -89.88068704
--------------------------------------------------------------------------------------------------------
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 -79.4978 2 -79.5992 3 -79.6832 4 -79.7744 5 -93.0762
6 -93.1462 7 -93.1441 8 -92.6078 9 -39.6006 10 -39.5240
11 -39.4646 12 -39.3977 13 -39.7297 14 -39.8664 15 -39.5182
16 -39.3723 17 -39.6597 18 -43.8932
E-fermi : -5.6018 XC(G=0): -2.6381 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1697 2.00000
2 -23.8396 2.00000
3 -23.5453 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.647 -16.720 -0.049 -0.021 0.009 0.062 0.026 -0.011
-16.720 20.513 0.063 0.027 -0.011 -0.079 -0.034 0.014
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0.009 -0.011 -0.037 0.061 -10.300 0.049 -0.082 12.727
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -86.31663 1184.11510 -146.79521 -90.04659 -57.49531 -639.05576
Hartree 705.18390 1548.43797 670.30174 -61.27879 -36.88882 -459.55573
E(xc) -204.17469 -202.89502 -204.17931 -0.01384 -0.08013 -0.43902
Local -1212.67258 -3268.49146 -1119.30693 151.36481 93.43038 1085.77059
n-local 15.76574 15.67493 16.09382 -1.67707 -0.39746 0.81146
augment 8.19882 5.61970 8.25125 0.17049 0.11841 0.44117
Kinetic 764.26575 701.69062 765.77981 3.71390 2.70531 11.03677
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2166331 -8.3151024 -2.3217696 2.2329028 1.3923871 -0.9905266
in kB -3.5514394 -13.3222686 -3.7198866 3.5775063 2.2308510 -1.5869992
external PRESSURE = -6.8645315 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
-----------------------------------------------------------------------------------------------
-.398E+02 0.191E+03 0.628E+02 0.434E+02 -.211E+03 -.715E+02 -.357E+01 0.204E+02 0.860E+01 -.268E-04 0.405E-03 0.233E-03
-.613E+02 -.381E+02 0.136E+03 0.558E+02 0.350E+02 -.147E+03 0.548E+01 0.244E+01 0.110E+02 0.120E-03 0.303E-03 -.372E-03
0.320E+02 0.562E+02 -.143E+03 -.205E+02 -.576E+02 0.152E+03 -.115E+02 0.161E+01 -.879E+01 -.124E-03 -.134E-03 0.410E-04
0.709E+02 -.135E+03 0.211E+02 -.678E+02 0.116E+03 -.453E+02 -.304E+01 0.193E+02 0.243E+02 -.333E-04 -.174E-03 0.353E-03
0.116E+03 0.138E+03 -.122E+02 -.119E+03 -.140E+03 0.114E+02 0.236E+01 0.177E+01 0.663E+00 -.843E-03 0.246E-03 0.690E-03
-.165E+03 0.540E+02 0.358E+02 0.168E+03 -.572E+02 -.342E+02 -.362E+01 0.302E+01 -.144E+01 0.439E-03 0.142E-02 -.567E-03
0.925E+02 -.523E+02 -.152E+03 -.950E+02 0.526E+02 0.155E+03 0.275E+01 -.372E+00 -.400E+01 -.206E-05 -.106E-03 0.379E-04
-.290E+02 -.136E+03 0.547E+02 0.311E+02 0.142E+03 -.547E+02 -.195E+01 -.632E+01 -.294E+00 0.199E-03 -.869E-03 -.131E-03
0.110E+02 0.413E+02 -.274E+02 -.111E+02 -.435E+02 0.291E+02 0.108E+00 0.251E+01 -.177E+01 -.814E-04 -.447E-04 0.232E-04
0.448E+02 0.151E+02 0.271E+02 -.472E+02 -.150E+02 -.290E+02 0.242E+01 -.248E-01 0.196E+01 -.503E-04 0.169E-05 0.657E-04
-.327E+02 0.262E+02 0.331E+02 0.339E+02 -.274E+02 -.352E+02 -.144E+01 0.175E+01 0.202E+01 0.705E-04 0.489E-05 -.308E-04
-.434E+02 0.499E+01 -.289E+02 0.450E+02 -.457E+01 0.309E+02 -.186E+01 -.449E-01 -.234E+01 0.742E-04 0.501E-04 -.171E-04
0.505E+02 -.224E+01 -.175E+02 -.541E+02 0.198E+01 0.178E+02 0.325E+01 0.342E+00 -.177E+00 -.946E-05 -.327E-05 0.361E-04
-.980E+01 -.139E+02 -.485E+02 0.114E+02 0.147E+02 0.516E+02 -.152E+01 -.570E+00 -.284E+01 -.148E-04 0.301E-04 0.330E-04
0.240E+02 -.309E+02 0.246E+02 -.269E+02 0.319E+02 -.250E+02 0.266E+01 -.149E+01 0.325E+00 0.648E-04 0.209E-04 -.144E-04
-.212E+02 -.252E+02 0.352E+02 0.231E+02 0.264E+02 -.380E+02 -.140E+01 -.117E+01 0.260E+01 0.233E-05 -.198E-04 -.857E-05
-.298E+02 -.283E+02 -.258E+02 0.314E+02 0.295E+02 0.291E+02 -.117E+01 -.784E+00 -.293E+01 -.294E-04 -.270E-04 -.497E-04
0.280E+01 -.100E+03 -.280E+01 -.232E+01 0.106E+03 0.279E+01 -.709E+00 -.749E+01 0.383E+00 0.115E-04 0.132E-04 0.447E-04
-----------------------------------------------------------------------------------------------
0.128E+02 -.349E+02 -.273E+02 0.844E-14 -.142E-13 -.209E-13 -.128E+02 0.349E+02 0.273E+02 -.233E-03 0.112E-02 0.367E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69848 2.32069 4.79443 -0.035273 0.255742 -0.013228
5.40294 4.77832 3.83023 -0.087075 -0.617347 0.022227
3.32325 3.76293 6.60010 -0.008117 0.148442 0.150822
3.09857 6.29339 5.88009 0.042261 0.888035 0.225091
3.31572 2.41097 5.68052 -0.049456 -0.249211 -0.219456
5.95607 3.29712 4.33569 0.026964 -0.203753 0.174944
2.74011 5.22005 7.09611 0.235730 -0.115802 -0.677571
5.19874 6.42808 3.89599 0.179637 -0.194164 -0.305659
3.26102 1.18745 6.54972 0.031231 0.230789 -0.045494
2.14777 2.42694 4.74461 0.060183 0.033559 0.084070
6.66896 2.46530 3.28985 -0.284065 0.600640 -0.010007
6.89746 3.36826 5.52299 -0.286412 0.368793 -0.297935
1.28167 5.07913 7.19635 -0.376365 0.088681 0.179612
3.41346 5.50349 8.37348 0.067139 0.241477 0.242262
3.88343 7.11965 3.75024 -0.195199 -0.498233 -0.095628
5.88760 6.96468 2.70714 0.520300 0.077868 -0.119534
5.73991 6.81196 5.19839 0.381700 0.403442 0.324408
3.18570 7.28679 5.86466 -0.223181 -1.458957 0.381075
-----------------------------------------------------------------------------------
total drift: -0.001725 0.004626 -0.002352
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.8755113872 eV
energy without entropy= -89.8910383442 energy(sigma->0) = -89.88068704
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.963 0.005 4.207
2 1.229 2.965 0.004 4.197
3 1.232 2.982 0.004 4.219
4 1.238 2.945 0.008 4.192
5 0.669 0.954 0.308 1.931
6 0.663 0.926 0.289 1.878
7 0.673 0.958 0.299 1.930
8 0.686 0.974 0.205 1.865
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.149 0.001 0.000 0.149
12 0.149 0.001 0.000 0.149
13 0.155 0.001 0.000 0.155
14 0.154 0.001 0.000 0.154
15 0.152 0.001 0.000 0.152
16 0.154 0.001 0.000 0.154
17 0.155 0.001 0.000 0.155
18 0.143 0.005 0.000 0.149
--------------------------------------------------
tot 9.14 15.68 1.12 25.94
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): 161.367
User time (sec): 160.051
System time (sec): 1.316
Elapsed time (sec): 161.676
Maximum memory used (kb): 891004.
Average memory used (kb): N/A
Minor page faults: 156085
Major page faults: 0
Voluntary context switches: 3783