iterations/neb0_image04_iter31_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 21:54:39
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 0.228 0.483- 5 1.63 6 1.66
2 0.532 0.479 0.395- 6 1.66 8 1.70
3 0.333 0.377 0.659- 7 1.61 5 1.66
4 0.331 0.622 0.579- 18 0.99 7 1.64
5 0.333 0.236 0.572- 10 1.48 9 1.49 1 1.63 3 1.66
6 0.593 0.330 0.436- 12 1.51 11 1.52 2 1.66 1 1.66
7 0.278 0.524 0.699- 13 1.47 14 1.47 3 1.61 4 1.64
8 0.511 0.647 0.404- 17 1.47 16 1.49 15 1.50 2 1.70
9 0.330 0.117 0.662- 5 1.49
10 0.216 0.234 0.481- 5 1.48
11 0.662 0.248 0.329- 6 1.52
12 0.691 0.332 0.551- 6 1.51
13 0.132 0.520 0.705- 7 1.47
14 0.340 0.560 0.827- 7 1.47
15 0.390 0.735 0.400- 8 1.50
16 0.568 0.689 0.272- 8 1.49
17 0.585 0.681 0.527- 8 1.47
18 0.315 0.716 0.550- 4 0.99
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)
0.469674040 0.228176770 0.483440510
0.532410420 0.478780380 0.395194620
0.332586090 0.377291580 0.658848350
0.331099010 0.622208400 0.578627480
0.333005210 0.236028690 0.572008270
0.592601930 0.329501000 0.436264800
0.278122490 0.523709360 0.698794310
0.510991910 0.646910080 0.403931600
0.330292920 0.117249880 0.662155910
0.215992070 0.233674650 0.481207500
0.662402510 0.247894260 0.328658600
0.691159420 0.331838930 0.550880350
0.131714270 0.519785450 0.705277750
0.340208780 0.559641360 0.826688540
0.389999770 0.734786090 0.400362650
0.567752900 0.688567080 0.272354390
0.584850180 0.680642340 0.526642020
0.315222220 0.715831650 0.549720360
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)
0.46967404 0.22817677 0.48344051
0.53241042 0.47878038 0.39519462
0.33258609 0.37729158 0.65884835
0.33109901 0.62220840 0.57862748
0.33300521 0.23602869 0.57200827
0.59260193 0.32950100 0.43626480
0.27812249 0.52370936 0.69879431
0.51099191 0.64691008 0.40393160
0.33029292 0.11724988 0.66215591
0.21599207 0.23367465 0.48120750
0.66240251 0.24789426 0.32865860
0.69115942 0.33183893 0.55088035
0.13171427 0.51978545 0.70527775
0.34020878 0.55964136 0.82668854
0.38999977 0.73478609 0.40036265
0.56775290 0.68856708 0.27235439
0.58485018 0.68064234 0.52664202
0.31522222 0.71583165 0.54972036
position of ions in cartesian coordinates (Angst):
4.69674040 2.28176770 4.83440510
5.32410420 4.78780380 3.95194620
3.32586090 3.77291580 6.58848350
3.31099010 6.22208400 5.78627480
3.33005210 2.36028690 5.72008270
5.92601930 3.29501000 4.36264800
2.78122490 5.23709360 6.98794310
5.10991910 6.46910080 4.03931600
3.30292920 1.17249880 6.62155910
2.15992070 2.33674650 4.81207500
6.62402510 2.47894260 3.28658600
6.91159420 3.31838930 5.50880350
1.31714270 5.19785450 7.05277750
3.40208780 5.59641360 8.26688540
3.89999770 7.34786090 4.00362650
5.67752900 6.88567080 2.72354390
5.84850180 6.80642340 5.26642020
3.15222220 7.15831650 5.49720360
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3691952E+03 (-0.1430693E+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 = 1032.12364922
-Hartree energ DENC = -2827.16729964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17360961
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01943208
eigenvalues EBANDS = -268.64017650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.19516859 eV
energy without entropy = 369.21460067 energy(sigma->0) = 369.20164595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3642417E+03 (-0.3524356E+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 = 1032.12364922
-Hartree energ DENC = -2827.16729964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17360961
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00620698
eigenvalues EBANDS = -632.90747048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.95351367 eV
energy without entropy = 4.94730669 energy(sigma->0) = 4.95144468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9971153E+02 (-0.9935306E+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 = 1032.12364922
-Hartree energ DENC = -2827.16729964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17360961
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02037147
eigenvalues EBANDS = -732.63316905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.75802041 eV
energy without entropy = -94.77839188 energy(sigma->0) = -94.76481090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4483482E+01 (-0.4472384E+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 = 1032.12364922
-Hartree energ DENC = -2827.16729964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17360961
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02688700
eigenvalues EBANDS = -737.12316690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.24150272 eV
energy without entropy = -99.26838973 energy(sigma->0) = -99.25046506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8674798E-01 (-0.8671694E-01)
number of electron 50.0000106 magnetization
augmentation part 2.6754898 magnetization
Broyden mixing:
rms(total) = 0.22108E+01 rms(broyden)= 0.22098E+01
rms(prec ) = 0.27221E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.12364922
-Hartree energ DENC = -2827.16729964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17360961
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02670845
eigenvalues EBANDS = -737.20973632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.32825070 eV
energy without entropy = -99.35495915 energy(sigma->0) = -99.33715352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) : 0.8529657E+01 (-0.3008963E+01)
number of electron 50.0000091 magnetization
augmentation part 2.1166908 magnetization
Broyden mixing:
rms(total) = 0.11493E+01 rms(broyden)= 0.11489E+01
rms(prec ) = 0.12864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1716
1.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.12364922
-Hartree energ DENC = -2929.25941382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.79642455
PAW double counting = 3079.33257280 -3017.72983819
entropy T*S EENTRO = 0.02281969
eigenvalues EBANDS = -631.71995898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.79859353 eV
energy without entropy = -90.82141322 energy(sigma->0) = -90.80620009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8596042E+00 (-0.1694556E+00)
number of electron 50.0000089 magnetization
augmentation part 2.0312763 magnetization
Broyden mixing:
rms(total) = 0.47933E+00 rms(broyden)= 0.47927E+00
rms(prec ) = 0.58961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2695
1.1222 1.4169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.12364922
-Hartree energ DENC = -2955.04499683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.83366185
PAW double counting = 4654.71447861 -4593.23133731
entropy T*S EENTRO = 0.02101162
eigenvalues EBANDS = -606.99060764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93898929 eV
energy without entropy = -89.96000091 energy(sigma->0) = -89.94599316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4031623E+00 (-0.6097098E-01)
number of electron 50.0000089 magnetization
augmentation part 2.0530833 magnetization
Broyden mixing:
rms(total) = 0.16351E+00 rms(broyden)= 0.16349E+00
rms(prec ) = 0.22803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4571
2.1658 1.1028 1.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.12364922
-Hartree energ DENC = -2970.61256975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08680208
PAW double counting = 5359.79518263 -5298.31951489
entropy T*S EENTRO = 0.02092704
eigenvalues EBANDS = -592.26545453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.53582701 eV
energy without entropy = -89.55675404 energy(sigma->0) = -89.54280268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9086682E-01 (-0.1330482E-01)
number of electron 50.0000088 magnetization
augmentation part 2.0553948 magnetization
Broyden mixing:
rms(total) = 0.44653E-01 rms(broyden)= 0.44631E-01
rms(prec ) = 0.91499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4907
2.3588 1.0965 1.0965 1.4109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.12364922
-Hartree energ DENC = -2986.65864379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07448072
PAW double counting = 5627.74995926 -5566.33074301
entropy T*S EENTRO = 0.01912716
eigenvalues EBANDS = -577.05794094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.44496019 eV
energy without entropy = -89.46408735 energy(sigma->0) = -89.45133591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.9644408E-02 (-0.4328944E-02)
number of electron 50.0000088 magnetization
augmentation part 2.0454269 magnetization
Broyden mixing:
rms(total) = 0.32667E-01 rms(broyden)= 0.32654E-01
rms(prec ) = 0.59354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5948
2.3612 2.3612 0.9493 1.1512 1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.12364922
-Hartree energ DENC = -2995.37287823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43515612
PAW double counting = 5661.75724386 -5600.35148393
entropy T*S EENTRO = 0.01706962
eigenvalues EBANDS = -568.67922363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.43531578 eV
energy without entropy = -89.45238540 energy(sigma->0) = -89.44100565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.4316945E-02 (-0.1338053E-02)
number of electron 50.0000088 magnetization
augmentation part 2.0524510 magnetization
Broyden mixing:
rms(total) = 0.15862E-01 rms(broyden)= 0.15852E-01
rms(prec ) = 0.34073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5407
2.5166 2.4546 1.1345 1.1345 0.9741 1.0300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.12364922
-Hartree energ DENC = -2997.31475982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37819932
PAW double counting = 5589.17600387 -5527.72433610
entropy T*S EENTRO = 0.01607353
eigenvalues EBANDS = -566.72961393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.43963273 eV
energy without entropy = -89.45570626 energy(sigma->0) = -89.44499057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1157750E-02 (-0.3001591E-03)
number of electron 50.0000088 magnetization
augmentation part 2.0512376 magnetization
Broyden mixing:
rms(total) = 0.12906E-01 rms(broyden)= 0.12904E-01
rms(prec ) = 0.24756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6150
2.9809 2.5359 0.9271 1.2660 1.2660 1.1647 1.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.12364922
-Hartree energ DENC = -2999.90071785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47234165
PAW double counting = 5602.61588125 -5541.16515974
entropy T*S EENTRO = 0.01551923
eigenvalues EBANDS = -564.23745542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.44079048 eV
energy without entropy = -89.45630971 energy(sigma->0) = -89.44596355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 705
total energy-change (2. order) :-0.5120903E-02 (-0.6008499E-03)
number of electron 50.0000088 magnetization
augmentation part 2.0476172 magnetization
Broyden mixing:
rms(total) = 0.11243E-01 rms(broyden)= 0.11235E-01
rms(prec ) = 0.17167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6818
3.5523 2.3940 2.3940 1.1452 1.1452 0.9493 0.9371 0.9371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.12364922
-Hartree energ DENC = -3002.13097963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51134274
PAW double counting = 5605.22029086 -5543.76575557
entropy T*S EENTRO = 0.01482172
eigenvalues EBANDS = -562.05443191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.44591138 eV
energy without entropy = -89.46073310 energy(sigma->0) = -89.45085195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.1968200E-02 (-0.1052432E-03)
number of electron 50.0000088 magnetization
augmentation part 2.0478433 magnetization
Broyden mixing:
rms(total) = 0.76249E-02 rms(broyden)= 0.76243E-02
rms(prec ) = 0.11387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6805
4.1460 2.4573 2.4573 1.1634 1.1634 0.9882 0.8494 0.9497 0.9497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.12364922
-Hartree energ DENC = -3002.87049904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52836426
PAW double counting = 5608.36068598 -5546.90437940
entropy T*S EENTRO = 0.01471784
eigenvalues EBANDS = -561.33556962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.44787958 eV
energy without entropy = -89.46259742 energy(sigma->0) = -89.45278552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.2531099E-02 (-0.1543166E-03)
number of electron 50.0000088 magnetization
augmentation part 2.0489767 magnetization
Broyden mixing:
rms(total) = 0.35820E-02 rms(broyden)= 0.35751E-02
rms(prec ) = 0.59698E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7818
5.3224 2.7264 2.1778 1.4976 1.1164 1.1164 0.9278 0.9720 0.9808 0.9808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.12364922
-Hartree energ DENC = -3003.02595969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51909904
PAW double counting = 5602.59692817 -5541.14019147
entropy T*S EENTRO = 0.01471509
eigenvalues EBANDS = -561.17380223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45041068 eV
energy without entropy = -89.46512576 energy(sigma->0) = -89.45531571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1363183E-02 (-0.1562266E-04)
number of electron 50.0000088 magnetization
augmentation part 2.0492677 magnetization
Broyden mixing:
rms(total) = 0.31029E-02 rms(broyden)= 0.31025E-02
rms(prec ) = 0.45977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8604
5.9930 2.8571 2.3724 1.9342 1.0055 1.0055 1.1542 1.1542 1.1423 0.9228
0.9228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.12364922
-Hartree energ DENC = -3002.97386791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50632952
PAW double counting = 5598.52396617 -5537.06606490
entropy T*S EENTRO = 0.01470741
eigenvalues EBANDS = -561.21564456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45177386 eV
energy without entropy = -89.46648128 energy(sigma->0) = -89.45667633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.1225005E-02 (-0.1933982E-04)
number of electron 50.0000088 magnetization
augmentation part 2.0494870 magnetization
Broyden mixing:
rms(total) = 0.15532E-02 rms(broyden)= 0.15522E-02
rms(prec ) = 0.22185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8899
6.5160 3.0977 2.4560 2.0654 1.0196 1.0196 1.3529 1.1196 1.1196 1.0057
1.0057 0.9008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.12364922
-Hartree energ DENC = -3003.03529346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50428182
PAW double counting = 5600.85923692 -5539.40130863
entropy T*S EENTRO = 0.01469773
eigenvalues EBANDS = -561.15341365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45299887 eV
energy without entropy = -89.46769660 energy(sigma->0) = -89.45789811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3400332E-03 (-0.7814583E-05)
number of electron 50.0000088 magnetization
augmentation part 2.0489605 magnetization
Broyden mixing:
rms(total) = 0.98008E-03 rms(broyden)= 0.97898E-03
rms(prec ) = 0.13466E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9409
7.1361 3.6651 2.5372 2.3019 1.4768 1.0099 1.0099 1.1222 1.1222 1.0566
1.0566 0.9386 0.7984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.12364922
-Hartree energ DENC = -3003.06828603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50642229
PAW double counting = 5603.00214720 -5541.54526579
entropy T*S EENTRO = 0.01468506
eigenvalues EBANDS = -561.12184203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45333890 eV
energy without entropy = -89.46802395 energy(sigma->0) = -89.45823392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1727530E-03 (-0.1185534E-05)
number of electron 50.0000088 magnetization
augmentation part 2.0489300 magnetization
Broyden mixing:
rms(total) = 0.84017E-03 rms(broyden)= 0.84012E-03
rms(prec ) = 0.10990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9522
7.4186 3.9698 2.6172 2.1137 1.6752 1.0308 1.0308 1.1172 1.1172 1.2055
1.2055 0.9611 0.9420 0.9266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.12364922
-Hartree energ DENC = -3003.05258729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50536110
PAW double counting = 5603.42914042 -5541.97211083
entropy T*S EENTRO = 0.01468597
eigenvalues EBANDS = -561.13680143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45351165 eV
energy without entropy = -89.46819762 energy(sigma->0) = -89.45840698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.7964207E-04 (-0.1028807E-05)
number of electron 50.0000088 magnetization
augmentation part 2.0489500 magnetization
Broyden mixing:
rms(total) = 0.30636E-03 rms(broyden)= 0.30620E-03
rms(prec ) = 0.42370E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0190
7.6543 4.5134 2.6623 2.6623 2.0662 1.6097 1.0184 1.0184 1.1087 1.1087
1.0789 1.0789 0.8974 0.9035 0.9035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.12364922
-Hartree energ DENC = -3003.04802518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50549151
PAW double counting = 5603.02380513 -5541.56674219
entropy T*S EENTRO = 0.01469313
eigenvalues EBANDS = -561.14161411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45359129 eV
energy without entropy = -89.46828443 energy(sigma->0) = -89.45848901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 438
total energy-change (2. order) :-0.5253930E-04 (-0.1442407E-05)
number of electron 50.0000088 magnetization
augmentation part 2.0490440 magnetization
Broyden mixing:
rms(total) = 0.45820E-03 rms(broyden)= 0.45787E-03
rms(prec ) = 0.56585E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9406
7.6649 4.5958 2.6268 2.6268 2.0489 1.4311 1.0281 1.0281 1.0796 1.0796
1.0602 1.0602 1.0068 1.0068 0.9111 0.7954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.12364922
-Hartree energ DENC = -3003.03123671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50470614
PAW double counting = 5602.22523839 -5540.76801935
entropy T*S EENTRO = 0.01469782
eigenvalues EBANDS = -561.15783053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45364383 eV
energy without entropy = -89.46834165 energy(sigma->0) = -89.45854311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2997001E-05 (-0.1565137E-06)
number of electron 50.0000088 magnetization
augmentation part 2.0490440 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.12364922
-Hartree energ DENC = -3003.03261999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50477126
PAW double counting = 5602.38659662 -5540.92938649
entropy T*S EENTRO = 0.01469448
eigenvalues EBANDS = -561.15650311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45364683 eV
energy without entropy = -89.46834131 energy(sigma->0) = -89.45854499
--------------------------------------------------------------------------------------------------------
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 -79.5020 2 -79.4431 3 -79.7193 4 -80.0232 5 -93.1055
6 -93.1154 7 -93.0696 8 -92.7898 9 -39.7009 10 -39.6380
11 -39.4188 12 -39.3556 13 -39.7981 14 -39.7267 15 -39.8011
16 -39.1496 17 -39.5534 18 -44.0770
E-fermi : -5.5306 XC(G=0): -2.6143 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4331 2.00000
2 -23.9220 2.00000
3 -23.5085 2.00000
4 -23.1019 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.720 20.513 0.063 0.028 -0.016 -0.080 -0.035 0.020
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-0.022 0.028 0.014 -10.217 0.062 -0.018 12.615 -0.083
0.012 -0.016 -0.037 0.062 -10.298 0.050 -0.083 12.724
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total augmentation occupancy for first ion, spin component: 1
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-0.017 -0.007 0.051 -0.085 0.398 0.014 -0.024 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -69.40570 1271.57410 -170.04688 -104.71385 -86.77261 -683.83675
Hartree 710.23402 1638.43917 654.37216 -58.97061 -46.02593 -482.09783
E(xc) -204.35610 -203.15081 -204.35267 -0.04629 -0.22029 -0.56645
Local -1230.96298 -3448.89933 -1080.22294 158.54032 125.69612 1151.51433
n-local 15.35690 15.11768 15.65379 -3.03630 0.07092 1.11426
augment 8.09420 5.83375 8.24739 0.69292 0.37965 0.46430
Kinetic 762.39493 705.71513 767.71690 10.27485 6.95992 11.89389
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.1116794 -7.8372482 -1.0991875 2.7410489 0.0877710 -1.5142584
in kB -1.7811075 -12.5566614 -1.7610932 4.3916464 0.1406247 -2.4261105
external PRESSURE = -5.3662874 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
-----------------------------------------------------------------------------------------------
-.455E+02 0.196E+03 0.647E+02 0.505E+02 -.217E+03 -.738E+02 -.478E+01 0.205E+02 0.885E+01 0.446E-03 -.148E-02 -.491E-03
-.664E+02 -.378E+02 0.140E+03 0.605E+02 0.370E+02 -.150E+03 0.564E+01 0.605E+00 0.967E+01 0.436E-03 0.399E-03 0.362E-03
0.426E+02 0.659E+02 -.151E+03 -.309E+02 -.699E+02 0.159E+03 -.114E+02 0.279E+01 -.820E+01 0.739E-04 0.837E-04 0.289E-03
0.587E+02 -.137E+03 -.317E+01 -.428E+02 0.120E+03 -.983E+01 -.160E+02 0.173E+02 0.127E+02 0.123E-03 0.811E-03 -.167E-03
0.118E+03 0.140E+03 -.231E+02 -.120E+03 -.142E+03 0.215E+02 0.191E+01 0.298E+01 0.181E+01 0.494E-03 -.119E-03 -.201E-03
-.167E+03 0.534E+02 0.456E+02 0.171E+03 -.566E+02 -.438E+02 -.388E+01 0.305E+01 -.161E+01 0.440E-03 -.220E-02 0.550E-03
0.109E+03 -.622E+02 -.153E+03 -.111E+03 0.623E+02 0.156E+03 0.197E+01 0.104E+00 -.295E+01 0.806E-04 0.110E-04 -.403E-04
-.360E+02 -.133E+03 0.624E+02 0.412E+02 0.140E+03 -.634E+02 -.419E+01 -.781E+01 0.611E+00 -.104E-03 0.219E-02 0.522E-04
0.104E+02 0.408E+02 -.293E+02 -.104E+02 -.432E+02 0.313E+02 0.460E-01 0.253E+01 -.188E+01 -.522E-05 -.139E-03 -.371E-04
0.457E+02 0.166E+02 0.262E+02 -.484E+02 -.166E+02 -.283E+02 0.251E+01 0.602E-01 0.198E+01 -.356E-04 -.658E-04 -.380E-04
-.324E+02 0.252E+02 0.345E+02 0.334E+02 -.262E+02 -.365E+02 -.140E+01 0.171E+01 0.203E+01 0.442E-04 -.159E-03 0.237E-04
-.450E+02 0.619E+01 -.274E+02 0.467E+02 -.583E+01 0.295E+02 -.198E+01 0.534E-01 -.227E+01 0.684E-04 -.744E-04 -.932E-05
0.515E+02 -.549E+01 -.160E+02 -.553E+02 0.549E+01 0.162E+02 0.328E+01 0.130E+00 -.138E+00 -.909E-04 0.344E-04 0.423E-04
-.782E+01 -.164E+02 -.502E+02 0.933E+01 0.173E+02 0.535E+02 -.143E+01 -.780E+00 -.287E+01 0.401E-05 0.903E-04 0.976E-04
0.195E+02 -.372E+02 0.251E+02 -.220E+02 0.388E+02 -.257E+02 0.226E+01 -.184E+01 0.249E+00 0.695E-04 0.124E-03 0.222E-05
-.185E+02 -.235E+02 0.393E+02 0.200E+02 0.244E+02 -.420E+02 -.110E+01 -.847E+00 0.274E+01 0.203E-04 0.197E-03 -.193E-04
-.357E+02 -.277E+02 -.249E+02 0.376E+02 0.288E+02 0.277E+02 -.158E+01 -.646E+00 -.273E+01 -.392E-04 0.151E-03 -.375E-04
0.279E+02 -.969E+02 0.193E+02 -.291E+02 0.103E+03 -.210E+02 0.107E+01 -.718E+01 0.243E+01 0.487E-04 0.116E-04 0.340E-04
-----------------------------------------------------------------------------------------------
0.291E+02 -.328E+02 -.204E+02 -.817E-13 0.853E-13 0.355E-14 -.291E+02 0.328E+02 0.204E+02 0.207E-02 -.144E-03 0.413E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69674 2.28177 4.83441 0.245487 0.240201 -0.202189
5.32410 4.78780 3.95195 -0.256515 -0.216586 0.049251
3.32586 3.77292 6.58848 0.187075 -1.175744 -0.203515
3.31099 6.22208 5.78627 -0.117299 0.767326 -0.314035
3.33005 2.36029 5.72008 -0.079350 0.328932 0.213819
5.92602 3.29501 4.36265 -0.034119 -0.140599 0.140940
2.78122 5.23709 6.98794 -0.073972 0.179021 0.107480
5.10992 6.46910 4.03932 0.969572 -0.775442 -0.414567
3.30293 1.17250 6.62156 0.013884 0.149567 0.087053
2.15992 2.33675 4.81207 -0.157631 0.034795 -0.065034
6.62403 2.47894 3.28659 -0.361226 0.695698 -0.026735
6.91159 3.31839 5.50880 -0.263090 0.418864 -0.181952
1.31714 5.19785 7.05278 -0.469128 0.135709 0.053617
3.40209 5.59641 8.26689 0.085758 0.168745 0.365199
3.90000 7.34786 4.00363 -0.226024 -0.208277 -0.375836
5.67753 6.88567 2.72354 0.376800 0.042837 0.060879
5.84850 6.80642 5.26642 0.313587 0.435786 0.041365
3.15222 7.15832 5.49720 -0.153808 -1.080834 0.664261
-----------------------------------------------------------------------------------
total drift: -0.013015 -0.010252 -0.000562
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.4536468308 eV
energy without entropy= -89.4683413083 energy(sigma->0) = -89.45854499
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.967 0.006 4.212
2 1.229 2.952 0.004 4.185
3 1.232 2.988 0.004 4.225
4 1.240 2.965 0.008 4.213
5 0.671 0.957 0.306 1.934
6 0.662 0.922 0.287 1.871
7 0.677 0.986 0.323 1.986
8 0.680 0.936 0.199 1.815
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.148 0.001 0.000 0.149
12 0.150 0.001 0.000 0.150
13 0.155 0.001 0.000 0.156
14 0.155 0.001 0.000 0.156
15 0.154 0.001 0.000 0.155
16 0.152 0.001 0.000 0.153
17 0.153 0.001 0.000 0.154
18 0.143 0.005 0.000 0.149
--------------------------------------------------
tot 9.15 15.68 1.14 25.97
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.614
User time (sec): 156.726
System time (sec): 0.888
Elapsed time (sec): 157.775
Maximum memory used (kb): 891232.
Average memory used (kb): N/A
Minor page faults: 149576
Major page faults: 0
Voluntary context switches: 2418