./iterations/neb0_image06_iter253_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 08:18:54
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 0.474 0.239 0.494- 6 1.64 5 1.64
2 0.579 0.487 0.501- 6 1.64 8 1.64
3 0.278 0.353 0.643- 5 1.64 7 1.64
4 0.329 0.578 0.505- 7 1.66 8 1.75
5 0.326 0.218 0.563- 9 1.49 10 1.50 3 1.64 1 1.64
6 0.607 0.330 0.466- 12 1.49 11 1.50 2 1.64 1 1.64
7 0.282 0.517 0.652- 14 1.47 13 1.48 3 1.64 4 1.66
8 0.490 0.616 0.451- 16 1.48 17 1.52 2 1.64 4 1.75
9 0.338 0.110 0.665- 5 1.49
10 0.229 0.183 0.456- 5 1.50
11 0.646 0.321 0.322- 6 1.50
12 0.715 0.282 0.556- 6 1.49
13 0.147 0.550 0.705- 7 1.48
14 0.383 0.571 0.744- 7 1.47
15 0.390 0.805 0.520-
16 0.476 0.629 0.304- 8 1.48
17 0.595 0.720 0.487- 8 1.52
18 0.326 0.764 0.496-
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)
0.473598400 0.238669790 0.493958330
0.578856870 0.487148390 0.501069950
0.278489620 0.352882910 0.642576860
0.328600350 0.578017740 0.505176770
0.326498820 0.217912970 0.563485340
0.607034050 0.329796100 0.466161090
0.281844170 0.516790270 0.652171460
0.490382180 0.616256180 0.451159090
0.337717290 0.110351070 0.665448600
0.229038680 0.182709070 0.455641690
0.646151150 0.321118350 0.321829560
0.714890270 0.281585470 0.556344110
0.147271320 0.550204510 0.704789320
0.383359350 0.571385270 0.743561500
0.389547980 0.804579440 0.519843610
0.475629920 0.628857740 0.304322840
0.594788980 0.720446430 0.487021530
0.326386580 0.763806340 0.496496590
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)
0.47359840 0.23866979 0.49395833
0.57885687 0.48714839 0.50106995
0.27848962 0.35288291 0.64257686
0.32860035 0.57801774 0.50517677
0.32649882 0.21791297 0.56348534
0.60703405 0.32979610 0.46616109
0.28184417 0.51679027 0.65217146
0.49038218 0.61625618 0.45115909
0.33771729 0.11035107 0.66544860
0.22903868 0.18270907 0.45564169
0.64615115 0.32111835 0.32182956
0.71489027 0.28158547 0.55634411
0.14727132 0.55020451 0.70478932
0.38335935 0.57138527 0.74356150
0.38954798 0.80457944 0.51984361
0.47562992 0.62885774 0.30432284
0.59478898 0.72044643 0.48702153
0.32638658 0.76380634 0.49649659
position of ions in cartesian coordinates (Angst):
4.73598400 2.38669790 4.93958330
5.78856870 4.87148390 5.01069950
2.78489620 3.52882910 6.42576860
3.28600350 5.78017740 5.05176770
3.26498820 2.17912970 5.63485340
6.07034050 3.29796100 4.66161090
2.81844170 5.16790270 6.52171460
4.90382180 6.16256180 4.51159090
3.37717290 1.10351070 6.65448600
2.29038680 1.82709070 4.55641690
6.46151150 3.21118350 3.21829560
7.14890270 2.81585470 5.56344110
1.47271320 5.50204510 7.04789320
3.83359350 5.71385270 7.43561500
3.89547980 8.04579440 5.19843610
4.75629920 6.28857740 3.04322840
5.94788980 7.20446430 4.87021530
3.26386580 7.63806340 4.96496590
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1342
Maximum index for augmentation-charges 4065 (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) : 0.3735545E+03 (-0.1431625E+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 = 1161.96772320
-Hartree energ DENC = -2954.55058952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49120646
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00536838
eigenvalues EBANDS = -267.07327633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.55451342 eV
energy without entropy = 373.55988180 energy(sigma->0) = 373.55630288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3685587E+03 (-0.3560885E+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 = 1161.96772320
-Hartree energ DENC = -2954.55058952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49120646
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00398314
eigenvalues EBANDS = -635.64136973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.99577154 eV
energy without entropy = 4.99178840 energy(sigma->0) = 4.99444383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1001282E+03 (-0.9974179E+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 = 1161.96772320
-Hartree energ DENC = -2954.55058952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49120646
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01829732
eigenvalues EBANDS = -735.78391222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.13245677 eV
energy without entropy = -95.15075409 energy(sigma->0) = -95.13855588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4721700E+01 (-0.4706604E+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 = 1161.96772320
-Hartree energ DENC = -2954.55058952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49120646
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02670334
eigenvalues EBANDS = -740.51401793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.85415646 eV
energy without entropy = -99.88085980 energy(sigma->0) = -99.86305757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9800241E-01 (-0.9795726E-01)
number of electron 49.9999996 magnetization
augmentation part 2.6834420 magnetization
Broyden mixing:
rms(total) = 0.22428E+01 rms(broyden)= 0.22419E+01
rms(prec ) = 0.27456E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.96772320
-Hartree energ DENC = -2954.55058952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49120646
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02637393
eigenvalues EBANDS = -740.61169093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.95215887 eV
energy without entropy = -99.97853280 energy(sigma->0) = -99.96095018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8530100E+01 (-0.3014933E+01)
number of electron 49.9999994 magnetization
augmentation part 2.1151043 magnetization
Broyden mixing:
rms(total) = 0.11729E+01 rms(broyden)= 0.11726E+01
rms(prec ) = 0.13041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1848
1.1848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.96772320
-Hartree energ DENC = -3055.71156441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.16679442
PAW double counting = 3120.33965576 -3058.68448977
entropy T*S EENTRO = 0.01645547
eigenvalues EBANDS = -636.15178502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42205914 eV
energy without entropy = -91.43851462 energy(sigma->0) = -91.42754430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8191255E+00 (-0.1729143E+00)
number of electron 49.9999994 magnetization
augmentation part 2.0256312 magnetization
Broyden mixing:
rms(total) = 0.48005E+00 rms(broyden)= 0.47998E+00
rms(prec ) = 0.58528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2655
1.1214 1.4096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.96772320
-Hartree energ DENC = -3081.99060151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24382741
PAW double counting = 4780.52836535 -4718.98259076
entropy T*S EENTRO = 0.01388022
eigenvalues EBANDS = -611.01868878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60293369 eV
energy without entropy = -90.61681390 energy(sigma->0) = -90.60756042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3734852E+00 (-0.5585688E-01)
number of electron 49.9999994 magnetization
augmentation part 2.0488227 magnetization
Broyden mixing:
rms(total) = 0.16758E+00 rms(broyden)= 0.16757E+00
rms(prec ) = 0.22905E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4636
2.1790 1.1059 1.1059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.96772320
-Hartree energ DENC = -3097.41892141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46347529
PAW double counting = 5498.49652696 -5436.94348458
entropy T*S EENTRO = 0.01266500
eigenvalues EBANDS = -596.44258411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22944846 eV
energy without entropy = -90.24211346 energy(sigma->0) = -90.23367013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9003635E-01 (-0.1287516E-01)
number of electron 49.9999994 magnetization
augmentation part 2.0491028 magnetization
Broyden mixing:
rms(total) = 0.43246E-01 rms(broyden)= 0.43227E-01
rms(prec ) = 0.87462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5073
2.3727 1.0833 1.0833 1.4898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.96772320
-Hartree energ DENC = -3113.92459121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47096840
PAW double counting = 5792.50771762 -5731.01072508
entropy T*S EENTRO = 0.01266951
eigenvalues EBANDS = -580.79832576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13941212 eV
energy without entropy = -90.15208163 energy(sigma->0) = -90.14363529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9796891E-02 (-0.3396706E-02)
number of electron 49.9999994 magnetization
augmentation part 2.0409479 magnetization
Broyden mixing:
rms(total) = 0.28600E-01 rms(broyden)= 0.28591E-01
rms(prec ) = 0.55425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6547
2.5018 2.5018 0.9646 1.1526 1.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.96772320
-Hartree energ DENC = -3122.36053677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80261702
PAW double counting = 5811.03659410 -5749.55000333
entropy T*S EENTRO = 0.01275025
eigenvalues EBANDS = -572.67391089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12961523 eV
energy without entropy = -90.14236547 energy(sigma->0) = -90.13386531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3956732E-02 (-0.1081231E-02)
number of electron 49.9999994 magnetization
augmentation part 2.0473969 magnetization
Broyden mixing:
rms(total) = 0.16860E-01 rms(broyden)= 0.16852E-01
rms(prec ) = 0.32630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5526
2.6699 2.0290 1.2735 1.0224 1.1604 1.1604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.96772320
-Hartree energ DENC = -3125.45265435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78459392
PAW double counting = 5730.63987586 -5669.11144105
entropy T*S EENTRO = 0.01266769
eigenvalues EBANDS = -569.60948842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13357196 eV
energy without entropy = -90.14623965 energy(sigma->0) = -90.13779452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1659049E-02 (-0.3617669E-03)
number of electron 49.9999994 magnetization
augmentation part 2.0434998 magnetization
Broyden mixing:
rms(total) = 0.90466E-02 rms(broyden)= 0.90420E-02
rms(prec ) = 0.21788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6485
3.1059 2.5010 1.6754 0.9526 1.1093 1.0978 1.0978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.96772320
-Hartree energ DENC = -3127.93698096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88881854
PAW double counting = 5759.13921293 -5697.61845877
entropy T*S EENTRO = 0.01274428
eigenvalues EBANDS = -567.22344142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13523101 eV
energy without entropy = -90.14797529 energy(sigma->0) = -90.13947910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.4310719E-02 (-0.2496590E-03)
number of electron 49.9999994 magnetization
augmentation part 2.0454803 magnetization
Broyden mixing:
rms(total) = 0.84103E-02 rms(broyden)= 0.84072E-02
rms(prec ) = 0.13794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6623
3.4209 2.3466 2.3466 0.9349 1.1245 1.1245 1.0003 1.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.96772320
-Hartree energ DENC = -3129.56909980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87513160
PAW double counting = 5738.15417004 -5676.61620180
entropy T*S EENTRO = 0.01276525
eigenvalues EBANDS = -565.59918142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13954172 eV
energy without entropy = -90.15230698 energy(sigma->0) = -90.14379681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2226964E-02 (-0.5815063E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0445275 magnetization
Broyden mixing:
rms(total) = 0.33627E-02 rms(broyden)= 0.33608E-02
rms(prec ) = 0.74261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8085
4.9417 2.6606 2.1434 0.9326 1.1596 1.1109 1.1109 1.1082 1.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.96772320
-Hartree energ DENC = -3130.42396252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89793829
PAW double counting = 5746.49740803 -5684.96271176
entropy T*S EENTRO = 0.01271710
eigenvalues EBANDS = -564.76603222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14176869 eV
energy without entropy = -90.15448579 energy(sigma->0) = -90.14600772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.2994639E-02 (-0.5457393E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0438828 magnetization
Broyden mixing:
rms(total) = 0.34989E-02 rms(broyden)= 0.34970E-02
rms(prec ) = 0.54031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8886
5.8976 2.7250 2.3814 1.7467 1.0503 1.0503 0.9258 0.9258 1.0917 1.0917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.96772320
-Hartree energ DENC = -3130.92521207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90034094
PAW double counting = 5749.33151717 -5687.79846666
entropy T*S EENTRO = 0.01271220
eigenvalues EBANDS = -564.26852930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14476333 eV
energy without entropy = -90.15747553 energy(sigma->0) = -90.14900073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 818
total energy-change (2. order) :-0.1740336E-02 (-0.2355630E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0437863 magnetization
Broyden mixing:
rms(total) = 0.19623E-02 rms(broyden)= 0.19615E-02
rms(prec ) = 0.29593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9850
6.6554 3.1107 2.6090 1.8852 1.0810 1.0810 1.3042 1.1275 1.1275 0.9652
0.8884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.96772320
-Hartree energ DENC = -3131.06666405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90022520
PAW double counting = 5752.17684420 -5690.64492439
entropy T*S EENTRO = 0.01273883
eigenvalues EBANDS = -564.12759785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14650366 eV
energy without entropy = -90.15924249 energy(sigma->0) = -90.15074994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.8203754E-03 (-0.1566539E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0443275 magnetization
Broyden mixing:
rms(total) = 0.16879E-02 rms(broyden)= 0.16869E-02
rms(prec ) = 0.22052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0043
7.1481 3.5498 2.5640 2.1039 1.5287 1.0531 1.0531 1.1115 1.1115 0.9140
0.9570 0.9570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.96772320
-Hartree energ DENC = -3130.95349204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89198136
PAW double counting = 5749.75835941 -5688.22552092
entropy T*S EENTRO = 0.01273514
eigenvalues EBANDS = -564.23426138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14732404 eV
energy without entropy = -90.16005917 energy(sigma->0) = -90.15156908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2415464E-03 (-0.2797848E-05)
number of electron 49.9999994 magnetization
augmentation part 2.0443949 magnetization
Broyden mixing:
rms(total) = 0.84542E-03 rms(broyden)= 0.84515E-03
rms(prec ) = 0.11067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0347
7.4716 3.9016 2.6276 2.3109 1.6085 1.1066 1.1066 1.1446 1.1446 1.0994
1.0994 0.9231 0.9060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.96772320
-Hartree energ DENC = -3130.91689492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88995041
PAW double counting = 5748.74164257 -5687.20868972
entropy T*S EENTRO = 0.01272733
eigenvalues EBANDS = -564.26917565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14756558 eV
energy without entropy = -90.16029291 energy(sigma->0) = -90.15180803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 570
total energy-change (2. order) :-0.1326725E-03 (-0.3509128E-05)
number of electron 49.9999994 magnetization
augmentation part 2.0442117 magnetization
Broyden mixing:
rms(total) = 0.56656E-03 rms(broyden)= 0.56569E-03
rms(prec ) = 0.74597E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0364
7.6273 4.3293 2.5810 2.5810 1.7625 1.1126 1.1126 1.1476 1.1476 1.1965
1.0281 1.0281 0.9734 0.8815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.96772320
-Hartree energ DENC = -3130.92155927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89067272
PAW double counting = 5749.12971428 -5687.59686885
entropy T*S EENTRO = 0.01272434
eigenvalues EBANDS = -564.26525588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14769826 eV
energy without entropy = -90.16042260 energy(sigma->0) = -90.15193970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3707581E-04 (-0.4118536E-06)
number of electron 49.9999994 magnetization
augmentation part 2.0442045 magnetization
Broyden mixing:
rms(total) = 0.28963E-03 rms(broyden)= 0.28956E-03
rms(prec ) = 0.37839E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0402
7.8439 4.5576 2.7419 2.6849 1.7904 1.1493 1.1493 1.4294 1.1132 1.1132
1.1293 1.1293 0.9632 0.9041 0.9041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.96772320
-Hartree energ DENC = -3130.90957816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89022823
PAW double counting = 5749.09132349 -5687.55830937
entropy T*S EENTRO = 0.01272769
eigenvalues EBANDS = -564.27700161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14773533 eV
energy without entropy = -90.16046303 energy(sigma->0) = -90.15197790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.1653762E-04 (-0.3523607E-06)
number of electron 49.9999994 magnetization
augmentation part 2.0441921 magnetization
Broyden mixing:
rms(total) = 0.10512E-03 rms(broyden)= 0.10478E-03
rms(prec ) = 0.14452E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0492
7.9816 4.7902 2.9361 2.5911 1.9405 1.9405 1.1687 1.1687 1.1745 1.1745
1.1125 1.1125 0.9623 0.9623 0.9088 0.8628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.96772320
-Hartree energ DENC = -3130.91271536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89048502
PAW double counting = 5749.03927533 -5687.50624424
entropy T*S EENTRO = 0.01272788
eigenvalues EBANDS = -564.27415490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14775187 eV
energy without entropy = -90.16047975 energy(sigma->0) = -90.15199450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.7487229E-05 (-0.1125251E-06)
number of electron 49.9999994 magnetization
augmentation part 2.0441921 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.96772320
-Hartree energ DENC = -3130.91660243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89067069
PAW double counting = 5749.05555198 -5687.52250605
entropy T*S EENTRO = 0.01272725
eigenvalues EBANDS = -564.27047520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14775936 eV
energy without entropy = -90.16048660 energy(sigma->0) = -90.15200177
--------------------------------------------------------------------------------------------------------
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 -79.6549 2 -79.6666 3 -79.6693 4 -79.5214 5 -93.0879
6 -93.0697 7 -93.1098 8 -93.4584 9 -39.5756 10 -39.6031
11 -39.6015 12 -39.6043 13 -39.8142 14 -39.6770 15 -40.6423
16 -39.8041 17 -39.7183 18 -40.9664
E-fermi : -5.6484 XC(G=0): -2.5614 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2773 2.00000
2 -23.7808 2.00000
3 -23.6354 2.00000
4 -23.1119 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.676 -16.757 -0.033 -0.019 0.006 0.042 0.024 -0.008
-16.757 20.561 0.043 0.024 -0.008 -0.054 -0.031 0.010
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-0.019 0.024 0.012 -10.229 0.049 -0.016 12.633 -0.066
0.006 -0.008 -0.051 0.049 -10.347 0.068 -0.066 12.790
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0.024 -0.031 -0.016 12.633 -0.066 0.022 -15.520 0.089
-0.008 0.010 0.068 -0.066 12.790 -0.092 0.089 -15.731
total augmentation occupancy for first ion, spin component: 1
3.022 0.580 0.119 0.070 -0.023 0.048 0.028 -0.009
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-0.009 -0.004 0.070 -0.066 0.428 0.020 -0.018 0.082
------------------------ 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 503.53274 1273.01725 -614.58442 -17.72970 -83.05143 -551.49861
Hartree 1132.02884 1710.85519 288.03244 -23.93665 -60.80409 -364.40438
E(xc) -204.20614 -203.74062 -204.98996 -0.00655 0.02777 -0.43187
Local -2208.24013 -3542.85805 -267.90197 42.59981 144.67216 901.72286
n-local 15.62773 14.06893 15.46684 1.84516 -1.13331 0.12454
augment 7.14347 6.97830 7.96064 -0.27746 0.08992 0.45781
Kinetic 740.18981 735.86673 765.45825 -5.21891 0.61867 15.36525
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.3906290 1.7207818 -3.0251318 -2.7242856 0.4196951 1.3356148
in kB -10.2389209 2.7569976 -4.8467975 -4.3647886 0.6724260 2.1398918
external PRESSURE = -4.1095736 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
-----------------------------------------------------------------------------------------------
-.538E+02 0.185E+03 0.733E+02 0.564E+02 -.199E+03 -.811E+02 -.260E+01 0.136E+02 0.769E+01 -.667E-05 -.253E-03 0.844E-05
-.193E+03 -.681E+02 -.269E+02 0.206E+03 0.748E+02 0.435E+02 -.126E+02 -.697E+01 -.166E+02 -.109E-03 0.132E-03 -.732E-04
0.148E+03 0.724E+02 -.152E+03 -.158E+03 -.777E+02 0.165E+03 0.106E+02 0.540E+01 -.135E+02 0.577E-05 -.239E-04 0.469E-04
0.146E+03 -.117E+03 0.988E+02 -.161E+03 0.121E+03 -.118E+03 0.163E+02 -.433E+01 0.194E+02 -.101E-03 0.354E-03 -.293E-03
0.965E+02 0.161E+03 -.428E+01 -.980E+02 -.164E+03 0.461E+01 0.152E+01 0.255E+01 -.363E+00 0.360E-04 -.191E-03 0.577E-05
-.169E+03 0.779E+02 0.642E+02 0.171E+03 -.782E+02 -.649E+02 -.270E+01 0.837E-01 0.672E+00 0.298E-04 -.208E-03 -.590E-04
0.933E+02 -.906E+02 -.145E+03 -.924E+02 0.925E+02 0.149E+03 -.661E+00 -.227E+01 -.343E+01 0.708E-04 0.265E-03 -.136E-03
-.503E+02 -.155E+03 0.893E+02 0.565E+02 0.154E+03 -.945E+02 -.666E+01 0.345E-01 0.536E+01 -.400E-03 0.205E-03 -.304E-04
0.535E+01 0.405E+02 -.331E+02 -.513E+01 -.428E+02 0.353E+02 -.249E+00 0.229E+01 -.220E+01 0.107E-06 -.579E-04 0.149E-04
0.375E+02 0.244E+02 0.319E+02 -.395E+02 -.251E+02 -.341E+02 0.203E+01 0.746E+00 0.227E+01 0.148E-04 -.289E-04 -.434E-05
-.263E+02 0.113E+02 0.486E+02 0.271E+02 -.115E+02 -.514E+02 -.828E+00 0.161E+00 0.300E+01 0.176E-04 -.277E-04 -.441E-04
-.446E+02 0.208E+02 -.215E+02 0.470E+02 -.218E+02 0.234E+02 -.231E+01 0.104E+01 -.195E+01 0.158E-04 -.146E-04 0.871E-05
0.448E+02 -.181E+02 -.271E+02 -.478E+02 0.191E+02 0.280E+02 0.290E+01 -.641E+00 -.124E+01 0.460E-05 0.215E-04 0.451E-04
-.171E+02 -.240E+02 -.502E+02 0.195E+02 0.251E+02 0.527E+02 -.223E+01 -.125E+01 -.199E+01 -.564E-05 0.511E-04 0.307E-04
-.107E+02 -.399E+02 -.779E+01 0.135E+02 0.428E+02 0.894E+01 -.353E+01 -.251E+01 -.148E+01 -.110E-04 0.397E-05 -.141E-05
-.251E+01 -.176E+02 0.539E+02 0.203E+01 0.178E+02 -.572E+02 0.277E+00 -.300E+00 0.319E+01 -.155E-04 0.470E-04 -.192E-04
-.351E+02 -.396E+02 -.178E+01 0.364E+02 0.417E+02 0.277E+01 -.222E+01 -.192E+01 -.590E+00 -.665E-04 0.508E-04 -.285E-04
0.302E+02 -.320E+02 0.103E+02 -.334E+02 0.307E+02 -.113E+02 0.390E+01 0.237E+01 0.128E+01 0.196E-04 -.379E-04 0.796E-05
-----------------------------------------------------------------------------------------------
-.907E+00 -.814E+01 0.479E+00 -.711E-13 -.746E-13 -.144E-12 0.911E+00 0.813E+01 -.477E+00 -.500E-03 0.286E-03 -.521E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73598 2.38670 4.93958 0.012634 -0.047623 -0.165413
5.78857 4.87148 5.01070 0.087438 -0.267800 -0.045217
2.78490 3.52883 6.42577 -0.002673 0.086371 0.150226
3.28600 5.78018 5.05177 1.027965 -0.196148 -0.285679
3.26499 2.17913 5.63485 0.077049 -0.167578 -0.029298
6.07034 3.29796 4.66161 0.119818 -0.258997 -0.082025
2.81844 5.16790 6.52171 0.208009 -0.331513 -0.174956
4.90382 6.16256 4.51159 -0.494508 -0.514361 0.101210
3.37717 1.10351 6.65449 -0.028617 -0.056539 -0.023894
2.29039 1.82709 4.55642 0.058474 0.071785 0.112789
6.46151 3.21118 3.21830 -0.094247 -0.113077 0.128439
7.14890 2.81585 5.56344 0.036208 0.029108 -0.024965
1.47271 5.50205 7.04789 -0.120821 0.304991 -0.373239
3.83359 5.71385 7.43561 0.251945 -0.139066 0.481321
3.89548 8.04579 5.19844 -0.728367 0.414460 -0.330317
4.75630 6.28858 3.04323 -0.207366 -0.090123 -0.107026
5.94789 7.20446 4.87022 -0.908567 0.134563 0.405586
3.26387 7.63806 4.96497 0.705625 1.141546 0.262456
-----------------------------------------------------------------------------------
total drift: 0.003253 -0.004219 0.001551
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1477593576 eV
energy without entropy= -90.1604866039 energy(sigma->0) = -90.15200177
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.981 0.005 4.219
2 1.240 2.974 0.006 4.220
3 1.235 2.979 0.005 4.219
4 1.247 2.925 0.006 4.178
5 0.671 0.956 0.311 1.938
6 0.673 0.960 0.311 1.944
7 0.674 0.963 0.302 1.939
8 0.670 0.911 0.269 1.850
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.155 0.001 0.000 0.156
15 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.153
17 0.148 0.001 0.000 0.148
18 0.148 0.002 0.000 0.149
--------------------------------------------------
tot 9.16 15.66 1.21 26.03
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 158.500
User time (sec): 157.636
System time (sec): 0.864
Elapsed time (sec): 158.709
Maximum memory used (kb): 889832.
Average memory used (kb): N/A
Minor page faults: 179450
Major page faults: 0
Voluntary context switches: 3652