./iterations/neb0_image07_iter273_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 09:14:43
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 0.480 0.207 0.503- 5 1.64 6 1.65
2 0.578 0.451 0.431- 6 1.63 8 1.64
3 0.314 0.355 0.661- 7 1.64 5 1.66
4 0.350 0.576 0.505- 8 1.65 7 1.66
5 0.339 0.210 0.586- 10 1.49 9 1.49 1 1.64 3 1.66
6 0.612 0.294 0.455- 12 1.48 11 1.48 2 1.63 1 1.65
7 0.290 0.517 0.647- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.497 0.593 0.431- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.342 0.108 0.694- 5 1.49
10 0.230 0.185 0.487- 5 1.49
11 0.662 0.238 0.326- 6 1.48
12 0.714 0.281 0.562- 6 1.48
13 0.143 0.541 0.649- 7 1.49
14 0.360 0.585 0.759- 7 1.49
15 0.338 0.923 0.494- 18 0.75
16 0.471 0.636 0.291- 8 1.48
17 0.581 0.694 0.502- 8 1.49
18 0.308 0.879 0.547- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.480467580 0.206963990 0.503274950
0.577837260 0.450802070 0.431229880
0.313909210 0.355385610 0.661473550
0.350356070 0.575978400 0.504617720
0.338806730 0.210129030 0.585860530
0.612384990 0.293527690 0.454984470
0.289576520 0.516531600 0.646760890
0.496807170 0.593306660 0.430612870
0.341914320 0.108022000 0.694424850
0.230137790 0.185442000 0.486891170
0.662243880 0.238483390 0.326479280
0.714354980 0.280769710 0.561968130
0.142881570 0.541086900 0.649188840
0.360209980 0.584790270 0.759077210
0.338203920 0.922783780 0.494028550
0.471299420 0.635826360 0.290856510
0.580749750 0.693552610 0.502109780
0.307944660 0.879135790 0.547218520
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)
0.48046758 0.20696399 0.50327495
0.57783726 0.45080207 0.43122988
0.31390921 0.35538561 0.66147355
0.35035607 0.57597840 0.50461772
0.33880673 0.21012903 0.58586053
0.61238499 0.29352769 0.45498447
0.28957652 0.51653160 0.64676089
0.49680717 0.59330666 0.43061287
0.34191432 0.10802200 0.69442485
0.23013779 0.18544200 0.48689117
0.66224388 0.23848339 0.32647928
0.71435498 0.28076971 0.56196813
0.14288157 0.54108690 0.64918884
0.36020998 0.58479027 0.75907721
0.33820392 0.92278378 0.49402855
0.47129942 0.63582636 0.29085651
0.58074975 0.69355261 0.50210978
0.30794466 0.87913579 0.54721852
position of ions in cartesian coordinates (Angst):
4.80467580 2.06963990 5.03274950
5.77837260 4.50802070 4.31229880
3.13909210 3.55385610 6.61473550
3.50356070 5.75978400 5.04617720
3.38806730 2.10129030 5.85860530
6.12384990 2.93527690 4.54984470
2.89576520 5.16531600 6.46760890
4.96807170 5.93306660 4.30612870
3.41914320 1.08022000 6.94424850
2.30137790 1.85442000 4.86891170
6.62243880 2.38483390 3.26479280
7.14354980 2.80769710 5.61968130
1.42881570 5.41086900 6.49188840
3.60209980 5.84790270 7.59077210
3.38203920 9.22783780 4.94028550
4.71299420 6.35826360 2.90856510
5.80749750 6.93552610 5.02109780
3.07944660 8.79135790 5.47218520
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 4061 (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) : 0.3713716E+03 (-0.1432074E+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 = 1080.52867746
-Hartree energ DENC = -2872.08517505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09345432
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01649910
eigenvalues EBANDS = -269.90666986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.37160396 eV
energy without entropy = 371.35510485 energy(sigma->0) = 371.36610426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3677842E+03 (-0.3565494E+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 = 1080.52867746
-Hartree energ DENC = -2872.08517505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09345432
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00284146
eigenvalues EBANDS = -637.67721472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.58740145 eV
energy without entropy = 3.58455999 energy(sigma->0) = 3.58645430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9989823E+02 (-0.9958295E+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 = 1080.52867746
-Hartree energ DENC = -2872.08517505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09345432
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01404171
eigenvalues EBANDS = -737.58664402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.31082760 eV
energy without entropy = -96.32486931 energy(sigma->0) = -96.31550817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4847577E+01 (-0.4834481E+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 = 1080.52867746
-Hartree energ DENC = -2872.08517505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09345432
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01684351
eigenvalues EBANDS = -742.43702272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.15840450 eV
energy without entropy = -101.17524801 energy(sigma->0) = -101.16401900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9716949E-01 (-0.9712353E-01)
number of electron 49.9999997 magnetization
augmentation part 2.7008470 magnetization
Broyden mixing:
rms(total) = 0.22669E+01 rms(broyden)= 0.22660E+01
rms(prec ) = 0.27692E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.52867746
-Hartree energ DENC = -2872.08517505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09345432
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01658444
eigenvalues EBANDS = -742.53393313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25557398 eV
energy without entropy = -101.27215842 energy(sigma->0) = -101.26110213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8638063E+01 (-0.3095841E+01)
number of electron 49.9999998 magnetization
augmentation part 2.1324786 magnetization
Broyden mixing:
rms(total) = 0.11859E+01 rms(broyden)= 0.11855E+01
rms(prec ) = 0.13180E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
1.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.52867746
-Hartree energ DENC = -2973.69387368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91516565
PAW double counting = 3153.17395329 -3091.56316377
entropy T*S EENTRO = 0.01820912
eigenvalues EBANDS = -637.63163061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.61751135 eV
energy without entropy = -92.63572047 energy(sigma->0) = -92.62358105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8606320E+00 (-0.1699404E+00)
number of electron 49.9999998 magnetization
augmentation part 2.0468844 magnetization
Broyden mixing:
rms(total) = 0.47967E+00 rms(broyden)= 0.47960E+00
rms(prec ) = 0.58326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
1.1134 1.4450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.52867746
-Hartree energ DENC = -2999.93662237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08512578
PAW double counting = 4858.84606266 -4797.36137128
entropy T*S EENTRO = 0.01572537
eigenvalues EBANDS = -612.56962818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.75687936 eV
energy without entropy = -91.77260473 energy(sigma->0) = -91.76212115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3757676E+00 (-0.5498992E-01)
number of electron 49.9999998 magnetization
augmentation part 2.0662337 magnetization
Broyden mixing:
rms(total) = 0.16099E+00 rms(broyden)= 0.16098E+00
rms(prec ) = 0.22003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4710
2.1890 1.1120 1.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.52867746
-Hartree energ DENC = -3015.50886605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38884105
PAW double counting = 5631.55116578 -5570.07855230
entropy T*S EENTRO = 0.01398985
eigenvalues EBANDS = -597.91151875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38111175 eV
energy without entropy = -91.39510160 energy(sigma->0) = -91.38577504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8182674E-01 (-0.1267674E-01)
number of electron 49.9999998 magnetization
augmentation part 2.0675482 magnetization
Broyden mixing:
rms(total) = 0.42141E-01 rms(broyden)= 0.42121E-01
rms(prec ) = 0.85219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5836
2.4601 1.0939 1.0939 1.6865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.52867746
-Hartree energ DENC = -3031.18314690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38584191
PAW double counting = 5925.80262100 -5864.38562532
entropy T*S EENTRO = 0.01380944
eigenvalues EBANDS = -583.09661380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29928502 eV
energy without entropy = -91.31309446 energy(sigma->0) = -91.30388816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.9072099E-02 (-0.4332532E-02)
number of electron 49.9999998 magnetization
augmentation part 2.0576363 magnetization
Broyden mixing:
rms(total) = 0.29554E-01 rms(broyden)= 0.29543E-01
rms(prec ) = 0.52552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6526
2.4931 2.4931 0.9566 1.1602 1.1602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.52867746
-Hartree energ DENC = -3041.14787932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77785085
PAW double counting = 5942.15104129 -5880.74702362
entropy T*S EENTRO = 0.01413038
eigenvalues EBANDS = -573.50216114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29021292 eV
energy without entropy = -91.30434330 energy(sigma->0) = -91.29492304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4938707E-02 (-0.1276249E-02)
number of electron 49.9999998 magnetization
augmentation part 2.0650473 magnetization
Broyden mixing:
rms(total) = 0.15064E-01 rms(broyden)= 0.15056E-01
rms(prec ) = 0.30182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6757
2.8331 1.9908 1.9908 0.9470 1.1461 1.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.52867746
-Hartree energ DENC = -3042.37533925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67766221
PAW double counting = 5857.26610811 -5795.81462400
entropy T*S EENTRO = 0.01413064
eigenvalues EBANDS = -572.22691798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29515162 eV
energy without entropy = -91.30928226 energy(sigma->0) = -91.29986184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3091820E-02 (-0.2830906E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0648139 magnetization
Broyden mixing:
rms(total) = 0.10359E-01 rms(broyden)= 0.10358E-01
rms(prec ) = 0.18564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8305
3.8280 2.5520 2.1096 1.1601 1.1601 0.9438 1.0602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.52867746
-Hartree energ DENC = -3045.49040535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78607641
PAW double counting = 5880.50102875 -5819.04843781
entropy T*S EENTRO = 0.01408176
eigenvalues EBANDS = -569.22441586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29824344 eV
energy without entropy = -91.31232521 energy(sigma->0) = -91.30293736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.3850547E-02 (-0.2005127E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0618313 magnetization
Broyden mixing:
rms(total) = 0.49092E-02 rms(broyden)= 0.49048E-02
rms(prec ) = 0.89017E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8336
4.1671 2.4032 2.3118 1.3911 0.9514 1.1194 1.1625 1.1625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.52867746
-Hartree energ DENC = -3047.28063061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80804771
PAW double counting = 5881.93853101 -5820.48796845
entropy T*S EENTRO = 0.01414274
eigenvalues EBANDS = -567.45804504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30209399 eV
energy without entropy = -91.31623673 energy(sigma->0) = -91.30680824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3343590E-02 (-0.7556849E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0632143 magnetization
Broyden mixing:
rms(total) = 0.28813E-02 rms(broyden)= 0.28789E-02
rms(prec ) = 0.51124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9662
5.7175 2.6982 2.3580 1.7413 1.1119 1.1119 0.9227 1.0173 1.0173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.52867746
-Hartree energ DENC = -3047.54545274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79778629
PAW double counting = 5882.44931323 -5820.99670425
entropy T*S EENTRO = 0.01422089
eigenvalues EBANDS = -567.18842966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30543758 eV
energy without entropy = -91.31965847 energy(sigma->0) = -91.31017788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1324337E-02 (-0.1762778E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0626047 magnetization
Broyden mixing:
rms(total) = 0.23615E-02 rms(broyden)= 0.23608E-02
rms(prec ) = 0.37098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9066
5.8970 2.7148 2.0504 2.0504 1.1384 1.1384 0.9475 0.9475 1.0910 1.0910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.52867746
-Hartree energ DENC = -3047.79333025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80374202
PAW double counting = 5885.43677204 -5823.98677910
entropy T*S EENTRO = 0.01420984
eigenvalues EBANDS = -566.94520513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30676192 eV
energy without entropy = -91.32097176 energy(sigma->0) = -91.31149853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.9921509E-03 (-0.2276258E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0627840 magnetization
Broyden mixing:
rms(total) = 0.16960E-02 rms(broyden)= 0.16944E-02
rms(prec ) = 0.25781E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0072
6.8676 3.1868 2.5060 2.0410 1.1536 1.1536 1.2462 0.9592 0.9592 1.0031
1.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.52867746
-Hartree energ DENC = -3047.70179546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79546232
PAW double counting = 5881.49230866 -5820.04061334
entropy T*S EENTRO = 0.01414785
eigenvalues EBANDS = -567.03109276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30775407 eV
energy without entropy = -91.32190192 energy(sigma->0) = -91.31247002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.5155287E-03 (-0.5053787E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0627260 magnetization
Broyden mixing:
rms(total) = 0.14208E-02 rms(broyden)= 0.14207E-02
rms(prec ) = 0.18887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9673
7.0638 3.3652 2.5494 2.1186 1.5723 1.1383 1.1383 0.9100 0.9405 0.9405
0.9352 0.9352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.52867746
-Hartree energ DENC = -3047.71908252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79586276
PAW double counting = 5882.63189322 -5821.18060245
entropy T*S EENTRO = 0.01416161
eigenvalues EBANDS = -567.01433087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30826960 eV
energy without entropy = -91.32243120 energy(sigma->0) = -91.31299013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1478417E-03 (-0.2521235E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0628091 magnetization
Broyden mixing:
rms(total) = 0.72493E-03 rms(broyden)= 0.72448E-03
rms(prec ) = 0.99567E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0445
7.3071 4.0171 2.5045 2.5045 1.7332 1.1641 1.1641 1.1354 1.1354 0.9447
0.9447 1.0118 1.0118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.52867746
-Hartree energ DENC = -3047.69055425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79434423
PAW double counting = 5881.60381384 -5820.15210953
entropy T*S EENTRO = 0.01417515
eigenvalues EBANDS = -567.04191554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30841744 eV
energy without entropy = -91.32259259 energy(sigma->0) = -91.31314249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 497
total energy-change (2. order) :-0.1661831E-03 (-0.2353286E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0626710 magnetization
Broyden mixing:
rms(total) = 0.29737E-03 rms(broyden)= 0.29678E-03
rms(prec ) = 0.41147E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0156
7.5953 4.3643 2.6590 2.3826 1.9270 1.0102 1.0102 1.1613 1.1613 1.1047
1.1047 0.9747 0.9205 0.8427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.52867746
-Hartree energ DENC = -3047.68244927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79439471
PAW double counting = 5881.52031675 -5820.06884869
entropy T*S EENTRO = 0.01418318
eigenvalues EBANDS = -567.05000896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30858362 eV
energy without entropy = -91.32276680 energy(sigma->0) = -91.31331135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2013626E-04 (-0.2221367E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0626377 magnetization
Broyden mixing:
rms(total) = 0.25379E-03 rms(broyden)= 0.25375E-03
rms(prec ) = 0.34528E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0042
7.6561 4.4145 2.5579 2.5579 1.9800 1.3197 1.3197 1.0392 1.0392 1.1610
1.1610 1.0533 0.9444 0.9294 0.9294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.52867746
-Hartree energ DENC = -3047.68874052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79498209
PAW double counting = 5881.84604250 -5820.39466143
entropy T*S EENTRO = 0.01418060
eigenvalues EBANDS = -567.04423564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30860376 eV
energy without entropy = -91.32278435 energy(sigma->0) = -91.31333062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.2464177E-04 (-0.3693444E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0626160 magnetization
Broyden mixing:
rms(total) = 0.16545E-03 rms(broyden)= 0.16526E-03
rms(prec ) = 0.22169E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0201
7.8612 4.8109 2.8218 2.6952 1.8535 1.8535 1.1523 1.1523 1.0674 1.0674
1.1433 1.1433 0.9481 0.9481 0.9019 0.9019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.52867746
-Hartree energ DENC = -3047.68606153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79494512
PAW double counting = 5881.57724166 -5820.12588630
entropy T*S EENTRO = 0.01417341
eigenvalues EBANDS = -567.04686941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30862840 eV
energy without entropy = -91.32280181 energy(sigma->0) = -91.31335287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5621880E-05 (-0.1078564E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0626160 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.52867746
-Hartree energ DENC = -3047.68421541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79475572
PAW double counting = 5881.56072674 -5820.10934678
entropy T*S EENTRO = 0.01417501
eigenvalues EBANDS = -567.04855796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30863402 eV
energy without entropy = -91.32280904 energy(sigma->0) = -91.31335903
--------------------------------------------------------------------------------------------------------
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 -79.7181 2 -79.8079 3 -79.7131 4 -79.7036 5 -93.1577
6 -93.1475 7 -93.1456 8 -93.1808 9 -39.6219 10 -39.6506
11 -39.6603 12 -39.6146 13 -39.6905 14 -39.6468 15 -40.5063
16 -39.7173 17 -39.6604 18 -40.5028
E-fermi : -5.6752 XC(G=0): -2.5853 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3258 2.00000
2 -23.8176 2.00000
3 -23.7834 2.00000
4 -23.2628 2.00000
5 -14.3172 2.00000
6 -13.2028 2.00000
7 -12.9693 2.00000
8 -11.1125 2.00000
9 -10.2835 2.00000
10 -9.5870 2.00000
11 -9.3077 2.00000
12 -9.2813 2.00000
13 -9.1791 2.00000
14 -9.0208 2.00000
15 -8.7278 2.00000
16 -8.6627 2.00000
17 -8.1551 2.00000
18 -7.6248 2.00000
19 -7.5018 2.00000
20 -7.2826 2.00000
21 -7.0800 2.00000
22 -6.8709 2.00000
23 -6.1763 2.00226
24 -6.1398 2.00493
25 -5.8377 1.98626
26 0.1652 0.00000
27 0.3608 0.00000
28 0.5437 0.00000
29 0.5790 0.00000
30 0.8238 0.00000
31 1.2560 0.00000
32 1.3658 0.00000
33 1.5157 0.00000
34 1.5721 0.00000
35 1.8250 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3263 2.00000
2 -23.8182 2.00000
3 -23.7838 2.00000
4 -23.2632 2.00000
5 -14.3175 2.00000
6 -13.2031 2.00000
7 -12.9697 2.00000
8 -11.1131 2.00000
9 -10.2820 2.00000
10 -9.5885 2.00000
11 -9.3082 2.00000
12 -9.2821 2.00000
13 -9.1805 2.00000
14 -9.0214 2.00000
15 -8.7270 2.00000
16 -8.6638 2.00000
17 -8.1552 2.00000
18 -7.6260 2.00000
19 -7.5028 2.00000
20 -7.2834 2.00000
21 -7.0808 2.00000
22 -6.8719 2.00000
23 -6.1775 2.00220
24 -6.1366 2.00525
25 -5.8437 2.00024
26 0.3075 0.00000
27 0.3162 0.00000
28 0.5433 0.00000
29 0.7574 0.00000
30 0.7898 0.00000
31 0.9261 0.00000
32 1.3525 0.00000
33 1.4765 0.00000
34 1.5467 0.00000
35 1.7831 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3262 2.00000
2 -23.8181 2.00000
3 -23.7840 2.00000
4 -23.2632 2.00000
5 -14.3169 2.00000
6 -13.2036 2.00000
7 -12.9712 2.00000
8 -11.1114 2.00000
9 -10.2245 2.00000
10 -9.6615 2.00000
11 -9.4684 2.00000
12 -9.2688 2.00000
13 -9.1391 2.00000
14 -8.8778 2.00000
15 -8.7206 2.00000
16 -8.6714 2.00000
17 -8.1603 2.00000
18 -7.6279 2.00000
19 -7.5023 2.00000
20 -7.2766 2.00000
21 -7.0796 2.00000
22 -6.8983 2.00000
23 -6.1790 2.00213
24 -6.1386 2.00505
25 -5.8362 1.98262
26 0.2490 0.00000
27 0.3561 0.00000
28 0.4944 0.00000
29 0.6390 0.00000
30 0.9475 0.00000
31 1.0485 0.00000
32 1.3814 0.00000
33 1.6012 0.00000
34 1.6548 0.00000
35 1.8121 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3262 2.00000
2 -23.8182 2.00000
3 -23.7839 2.00000
4 -23.2632 2.00000
5 -14.3175 2.00000
6 -13.2031 2.00000
7 -12.9695 2.00000
8 -11.1130 2.00000
9 -10.2834 2.00000
10 -9.5877 2.00000
11 -9.3083 2.00000
12 -9.2819 2.00000
13 -9.1793 2.00000
14 -9.0218 2.00000
15 -8.7285 2.00000
16 -8.6627 2.00000
17 -8.1560 2.00000
18 -7.6255 2.00000
19 -7.5025 2.00000
20 -7.2827 2.00000
21 -7.0799 2.00000
22 -6.8715 2.00000
23 -6.1783 2.00216
24 -6.1401 2.00490
25 -5.8397 1.99101
26 0.2573 0.00000
27 0.4698 0.00000
28 0.5312 0.00000
29 0.6906 0.00000
30 0.7263 0.00000
31 0.8380 0.00000
32 1.3378 0.00000
33 1.5274 0.00000
34 1.7052 0.00000
35 1.8193 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3261 2.00000
2 -23.8182 2.00000
3 -23.7839 2.00000
4 -23.2632 2.00000
5 -14.3169 2.00000
6 -13.2035 2.00000
7 -12.9714 2.00000
8 -11.1114 2.00000
9 -10.2224 2.00000
10 -9.6617 2.00000
11 -9.4690 2.00000
12 -9.2700 2.00000
13 -9.1403 2.00000
14 -8.8767 2.00000
15 -8.7194 2.00000
16 -8.6721 2.00000
17 -8.1598 2.00000
18 -7.6281 2.00000
19 -7.5025 2.00000
20 -7.2767 2.00000
21 -7.0801 2.00000
22 -6.8983 2.00000
23 -6.1794 2.00211
24 -6.1351 2.00541
25 -5.8413 1.99490
26 0.3205 0.00000
27 0.4410 0.00000
28 0.5434 0.00000
29 0.6086 0.00000
30 0.9534 0.00000
31 1.0336 0.00000
32 1.3410 0.00000
33 1.4096 0.00000
34 1.5426 0.00000
35 1.6905 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3261 2.00000
2 -23.8182 2.00000
3 -23.7841 2.00000
4 -23.2631 2.00000
5 -14.3169 2.00000
6 -13.2035 2.00000
7 -12.9712 2.00000
8 -11.1114 2.00000
9 -10.2241 2.00000
10 -9.6615 2.00000
11 -9.4685 2.00000
12 -9.2688 2.00000
13 -9.1394 2.00000
14 -8.8776 2.00000
15 -8.7208 2.00000
16 -8.6710 2.00000
17 -8.1606 2.00000
18 -7.6277 2.00000
19 -7.5021 2.00000
20 -7.2758 2.00000
21 -7.0791 2.00000
22 -6.8984 2.00000
23 -6.1802 2.00207
24 -6.1383 2.00507
25 -5.8375 1.98583
26 0.3012 0.00000
27 0.3606 0.00000
28 0.5551 0.00000
29 0.7171 0.00000
30 0.9466 0.00000
31 1.0519 0.00000
32 1.3140 0.00000
33 1.4609 0.00000
34 1.5085 0.00000
35 1.7247 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3262 2.00000
2 -23.8182 2.00000
3 -23.7839 2.00000
4 -23.2631 2.00000
5 -14.3175 2.00000
6 -13.2031 2.00000
7 -12.9697 2.00000
8 -11.1131 2.00000
9 -10.2816 2.00000
10 -9.5886 2.00000
11 -9.3082 2.00000
12 -9.2820 2.00000
13 -9.1802 2.00000
14 -9.0218 2.00000
15 -8.7271 2.00000
16 -8.6634 2.00000
17 -8.1557 2.00000
18 -7.6258 2.00000
19 -7.5027 2.00000
20 -7.2826 2.00000
21 -7.0802 2.00000
22 -6.8718 2.00000
23 -6.1787 2.00214
24 -6.1362 2.00530
25 -5.8451 2.00327
26 0.2971 0.00000
27 0.3806 0.00000
28 0.5744 0.00000
29 0.8055 0.00000
30 0.8897 0.00000
31 0.9456 0.00000
32 1.1327 0.00000
33 1.4565 0.00000
34 1.6448 0.00000
35 1.7193 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3258 2.00000
2 -23.8178 2.00000
3 -23.7836 2.00000
4 -23.2627 2.00000
5 -14.3168 2.00000
6 -13.2033 2.00000
7 -12.9711 2.00000
8 -11.1110 2.00000
9 -10.2220 2.00000
10 -9.6613 2.00000
11 -9.4687 2.00000
12 -9.2696 2.00000
13 -9.1402 2.00000
14 -8.8762 2.00000
15 -8.7193 2.00000
16 -8.6713 2.00000
17 -8.1599 2.00000
18 -7.6276 2.00000
19 -7.5019 2.00000
20 -7.2752 2.00000
21 -7.0791 2.00000
22 -6.8974 2.00000
23 -6.1803 2.00207
24 -6.1339 2.00555
25 -5.8424 1.99727
26 0.3398 0.00000
27 0.4185 0.00000
28 0.5486 0.00000
29 0.6543 0.00000
30 1.0710 0.00000
31 1.2059 0.00000
32 1.3188 0.00000
33 1.4637 0.00000
34 1.5437 0.00000
35 1.6397 0.00000
--------------------------------------------------------------------------------------------------------
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
13.685 -16.768 -0.042 -0.017 0.006 0.053 0.021 -0.008
-16.768 20.576 0.053 0.022 -0.008 -0.068 -0.027 0.010
-0.042 0.053 -10.256 0.012 -0.036 12.671 -0.017 0.048
-0.017 0.022 0.012 -10.256 0.063 -0.017 12.669 -0.085
0.006 -0.008 -0.036 0.063 -10.353 0.048 -0.085 12.799
0.053 -0.068 12.671 -0.017 0.048 -15.573 0.022 -0.064
0.021 -0.027 -0.017 12.669 -0.085 0.022 -15.571 0.114
-0.008 0.010 0.048 -0.085 12.799 -0.064 0.114 -15.745
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.146 0.059 -0.024 0.059 0.024 -0.009
0.573 0.140 0.138 0.054 -0.020 0.027 0.011 -0.004
0.146 0.138 2.259 -0.027 0.072 0.280 -0.018 0.049
0.059 0.054 -0.027 2.286 -0.116 -0.018 0.284 -0.085
-0.024 -0.020 0.072 -0.116 2.469 0.049 -0.085 0.414
0.059 0.027 0.280 -0.018 0.049 0.039 -0.005 0.014
0.024 0.011 -0.018 0.284 -0.085 -0.005 0.041 -0.024
-0.009 -0.004 0.049 -0.085 0.414 0.014 -0.024 0.078
------------------------ 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 254.37144 1281.53163 -455.37645 -122.22042 -152.68845 -677.20389
Hartree 925.50819 1718.60255 403.57690 -82.08014 -93.31523 -439.11243
E(xc) -204.49853 -203.90877 -204.85209 -0.06529 -0.18123 -0.60951
Local -1756.88354 -3557.19701 -539.80836 201.67567 238.02715 1092.94957
n-local 14.83743 13.74318 15.26021 0.17159 -0.03461 0.69505
augment 7.56571 6.97383 8.05350 0.08294 0.24380 0.74511
Kinetic 748.43058 730.05090 762.12478 1.98029 8.20883 22.82908
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1356676 -2.6706423 -3.4884570 -0.4553573 0.2602689 0.2929848
in kB -5.0238956 -4.2788426 -5.5891267 -0.7295632 0.4169970 0.4694135
external PRESSURE = -4.9639550 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
-----------------------------------------------------------------------------------------------
-.473E+02 0.184E+03 0.475E+02 0.498E+02 -.202E+03 -.544E+02 -.243E+01 0.174E+02 0.682E+01 0.253E-04 -.338E-03 -.107E-03
-.160E+03 -.526E+02 0.967E+02 0.169E+03 0.564E+02 -.102E+03 -.931E+01 -.353E+01 0.483E+01 0.422E-03 0.196E-03 -.278E-03
0.950E+02 0.454E+02 -.179E+03 -.951E+02 -.502E+02 0.197E+03 0.258E+00 0.438E+01 -.179E+02 -.256E-03 -.187E-04 0.528E-03
0.124E+03 -.143E+03 0.682E+02 -.140E+03 0.151E+03 -.810E+02 0.167E+02 -.803E+01 0.129E+02 0.353E-05 0.247E-03 0.641E-04
0.105E+03 0.138E+03 -.312E+02 -.107E+03 -.141E+03 0.312E+02 0.219E+01 0.299E+01 0.214E+00 -.225E-03 -.230E-03 0.127E-03
-.164E+03 0.799E+02 0.435E+02 0.168E+03 -.812E+02 -.438E+02 -.372E+01 0.101E+01 0.311E+00 0.817E-04 0.778E-03 -.226E-03
0.105E+03 -.973E+02 -.123E+03 -.106E+03 0.991E+02 0.126E+03 0.136E+01 -.153E+01 -.257E+01 -.134E-03 0.165E-03 0.371E-03
-.642E+02 -.150E+03 0.870E+02 0.652E+02 0.153E+03 -.882E+02 -.111E+01 -.322E+01 0.125E+01 0.572E-03 -.416E-03 -.168E-03
0.753E+01 0.366E+02 -.375E+02 -.744E+01 -.387E+02 0.397E+02 -.634E-01 0.218E+01 -.232E+01 -.380E-04 -.859E-04 0.583E-04
0.428E+02 0.202E+02 0.272E+02 -.452E+02 -.207E+02 -.292E+02 0.229E+01 0.531E+00 0.211E+01 -.595E-04 -.316E-04 -.117E-04
-.283E+02 0.227E+02 0.423E+02 0.293E+02 -.240E+02 -.451E+02 -.109E+01 0.117E+01 0.278E+01 0.357E-04 0.851E-05 -.788E-04
-.449E+02 0.113E+02 -.276E+02 0.472E+02 -.116E+02 0.300E+02 -.219E+01 0.296E+00 -.231E+01 0.579E-04 0.427E-04 0.354E-04
0.502E+02 -.155E+02 -.120E+02 -.533E+02 0.161E+02 0.120E+02 0.315E+01 -.506E+00 -.642E-01 -.416E-04 0.518E-05 0.731E-04
-.930E+01 -.274E+02 -.470E+02 0.107E+02 0.288E+02 0.494E+02 -.149E+01 -.144E+01 -.237E+01 -.180E-05 0.605E-04 0.912E-04
-.178E+00 -.662E+01 0.190E+02 0.220E+01 0.946E+01 -.226E+02 -.203E+01 -.290E+01 0.358E+01 0.294E-04 -.157E-04 0.195E-04
0.159E+01 -.240E+02 0.494E+02 -.217E+01 0.249E+02 -.525E+02 0.554E+00 -.935E+00 0.303E+01 0.403E-04 0.294E-04 -.714E-04
-.328E+02 -.388E+02 -.125E+02 0.345E+02 0.409E+02 0.141E+02 -.179E+01 -.213E+01 -.150E+01 0.776E-05 0.308E-04 -.140E-04
0.176E+02 0.776E+01 -.154E+02 -.196E+02 -.107E+02 0.189E+02 0.203E+01 0.294E+01 -.356E+01 0.345E-04 0.237E-05 0.314E-04
-----------------------------------------------------------------------------------------------
-.335E+01 -.865E+01 -.527E+01 -.142E-13 0.117E-12 0.639E-13 0.334E+01 0.865E+01 0.525E+01 0.555E-03 0.428E-03 0.444E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.80468 2.06964 5.03275 0.132310 0.196444 -0.111441
5.77837 4.50802 4.31230 -0.068690 0.251358 -0.030615
3.13909 3.55386 6.61474 0.181714 -0.352637 -0.213310
3.50356 5.75978 5.04618 -0.003862 -0.124146 0.129455
3.38807 2.10129 5.85861 -0.176750 0.147045 0.280537
6.12385 2.93528 4.54984 0.008312 -0.360591 0.074987
2.89577 5.16532 6.46761 -0.009538 0.247178 -0.059371
4.96807 5.93307 4.30613 -0.026268 0.025561 0.051608
3.41914 1.08022 6.94425 0.023102 0.073728 -0.111038
2.30138 1.85442 4.86891 -0.018461 0.003398 0.061994
6.62244 2.38483 3.26479 -0.059775 -0.081573 -0.024177
7.14355 2.80770 5.61968 0.096266 0.069628 0.056362
1.42882 5.41087 6.49189 0.042761 0.078328 -0.061090
3.60210 5.84790 7.59077 -0.049492 -0.060794 0.009732
3.38204 9.22784 4.94029 -0.010008 -0.054261 -0.013109
4.71299 6.35826 2.90857 -0.029581 -0.035807 -0.046891
5.80750 6.93553 5.02110 -0.047726 -0.029941 0.046718
3.07945 8.79136 5.47219 0.015687 0.007082 -0.040349
-----------------------------------------------------------------------------------
total drift: -0.017317 0.003584 -0.025914
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3086340220 eV
energy without entropy= -91.3228090356 energy(sigma->0) = -91.31335903
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.973 0.005 4.214
2 1.231 2.990 0.004 4.225
3 1.236 2.972 0.005 4.213
4 1.239 2.961 0.005 4.205
5 0.672 0.948 0.302 1.922
6 0.671 0.958 0.312 1.941
7 0.673 0.955 0.304 1.932
8 0.672 0.955 0.305 1.932
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 158.469
User time (sec): 157.649
System time (sec): 0.820
Elapsed time (sec): 158.613
Maximum memory used (kb): 890624.
Average memory used (kb): N/A
Minor page faults: 165827
Major page faults: 0
Voluntary context switches: 2303