./iterations/neb0_image09_iter229_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 07:11:03
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 0.472 0.215 0.494- 6 1.64 5 1.64
2 0.570 0.452 0.403- 8 1.64 6 1.65
3 0.323 0.349 0.676- 5 1.65 7 1.65
4 0.376 0.579 0.543- 8 1.64 7 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.297 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.300 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.511 0.597 0.453- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.334 0.097 0.671- 5 1.48
10 0.219 0.212 0.486- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.706 0.298 0.556- 6 1.49
13 0.155 0.543 0.659- 7 1.49
14 0.358 0.568 0.799- 7 1.49
15 0.317 0.913 0.431- 18 0.76
16 0.474 0.673 0.331- 8 1.48
17 0.615 0.667 0.534- 8 1.49
18 0.282 0.858 0.469- 15 0.76
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)
0.472228810 0.215191190 0.493816130
0.570103800 0.451668490 0.403463310
0.322565590 0.349238430 0.676301800
0.375662940 0.579019880 0.543175780
0.333234360 0.214937010 0.581689590
0.606233320 0.296617460 0.445081490
0.300191700 0.512373230 0.672945220
0.511477960 0.597010640 0.452698260
0.334402070 0.096681220 0.671307840
0.218756160 0.211511300 0.486438500
0.659151470 0.228679600 0.324234690
0.705607520 0.298393200 0.556365030
0.155271530 0.542864900 0.659349300
0.357733750 0.567789810 0.798524160
0.316691750 0.912964920 0.431176890
0.474310840 0.673462800 0.331154740
0.614873500 0.666604350 0.534485230
0.281589040 0.857509530 0.468849670
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)
0.47222881 0.21519119 0.49381613
0.57010380 0.45166849 0.40346331
0.32256559 0.34923843 0.67630180
0.37566294 0.57901988 0.54317578
0.33323436 0.21493701 0.58168959
0.60623332 0.29661746 0.44508149
0.30019170 0.51237323 0.67294522
0.51147796 0.59701064 0.45269826
0.33440207 0.09668122 0.67130784
0.21875616 0.21151130 0.48643850
0.65915147 0.22867960 0.32423469
0.70560752 0.29839320 0.55636503
0.15527153 0.54286490 0.65934930
0.35773375 0.56778981 0.79852416
0.31669175 0.91296492 0.43117689
0.47431084 0.67346280 0.33115474
0.61487350 0.66660435 0.53448523
0.28158904 0.85750953 0.46884967
position of ions in cartesian coordinates (Angst):
4.72228810 2.15191190 4.93816130
5.70103800 4.51668490 4.03463310
3.22565590 3.49238430 6.76301800
3.75662940 5.79019880 5.43175780
3.33234360 2.14937010 5.81689590
6.06233320 2.96617460 4.45081490
3.00191700 5.12373230 6.72945220
5.11477960 5.97010640 4.52698260
3.34402070 0.96681220 6.71307840
2.18756160 2.11511300 4.86438500
6.59151470 2.28679600 3.24234690
7.05607520 2.98393200 5.56365030
1.55271530 5.42864900 6.59349300
3.57733750 5.67789810 7.98524160
3.16691750 9.12964920 4.31176890
4.74310840 6.73462800 3.31154740
6.14873500 6.66604350 5.34485230
2.81589040 8.57509530 4.68849670
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1339
Maximum index for augmentation-charges 4064 (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 : 624
total energy-change (2. order) : 0.3739841E+03 (-0.1428017E+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 = 1065.80877354
-Hartree energ DENC = -2857.43964477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04203931
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02027468
eigenvalues EBANDS = -267.17220813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.98405263 eV
energy without entropy = 373.96377795 energy(sigma->0) = 373.97729440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3706893E+03 (-0.3580828E+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 = 1065.80877354
-Hartree energ DENC = -2857.43964477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04203931
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00148065
eigenvalues EBANDS = -637.84272440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.29474233 eV
energy without entropy = 3.29326168 energy(sigma->0) = 3.29424878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000136E+03 (-0.9968418E+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 = 1065.80877354
-Hartree energ DENC = -2857.43964477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04203931
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01438043
eigenvalues EBANDS = -737.86918390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.71881739 eV
energy without entropy = -96.73319782 energy(sigma->0) = -96.72361086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4533173E+01 (-0.4522519E+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 = 1065.80877354
-Hartree energ DENC = -2857.43964477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04203931
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01779783
eigenvalues EBANDS = -742.40577415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25199024 eV
energy without entropy = -101.26978807 energy(sigma->0) = -101.25792285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8904865E-01 (-0.8900775E-01)
number of electron 49.9999933 magnetization
augmentation part 2.7009995 magnetization
Broyden mixing:
rms(total) = 0.22686E+01 rms(broyden)= 0.22677E+01
rms(prec ) = 0.27720E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.80877354
-Hartree energ DENC = -2857.43964477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04203931
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01745011
eigenvalues EBANDS = -742.49447509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34103889 eV
energy without entropy = -101.35848901 energy(sigma->0) = -101.34685560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8666316E+01 (-0.3098675E+01)
number of electron 49.9999942 magnetization
augmentation part 2.1315654 magnetization
Broyden mixing:
rms(total) = 0.11894E+01 rms(broyden)= 0.11890E+01
rms(prec ) = 0.13216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
1.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.80877354
-Hartree energ DENC = -2959.41856303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88258886
PAW double counting = 3155.37218855 -3093.76484093
entropy T*S EENTRO = 0.01750945
eigenvalues EBANDS = -637.20753017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67472252 eV
energy without entropy = -92.69223197 energy(sigma->0) = -92.68055900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8651022E+00 (-0.1717088E+00)
number of electron 49.9999943 magnetization
augmentation part 2.0460698 magnetization
Broyden mixing:
rms(total) = 0.47939E+00 rms(broyden)= 0.47933E+00
rms(prec ) = 0.58296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1140 1.4391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.80877354
-Hartree energ DENC = -2985.68701281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05901386
PAW double counting = 4867.84412458 -4806.36018702
entropy T*S EENTRO = 0.01532198
eigenvalues EBANDS = -612.12480570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80962036 eV
energy without entropy = -91.82494234 energy(sigma->0) = -91.81472769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3751560E+00 (-0.5446439E-01)
number of electron 49.9999943 magnetization
augmentation part 2.0649166 magnetization
Broyden mixing:
rms(total) = 0.16235E+00 rms(broyden)= 0.16233E+00
rms(prec ) = 0.22111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
2.1942 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.80877354
-Hartree energ DENC = -3001.26450234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36373920
PAW double counting = 5638.24098664 -5576.76928075
entropy T*S EENTRO = 0.01399913
eigenvalues EBANDS = -597.46333102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43446440 eV
energy without entropy = -91.44846353 energy(sigma->0) = -91.43913078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8078545E-01 (-0.1317383E-01)
number of electron 49.9999943 magnetization
augmentation part 2.0671050 magnetization
Broyden mixing:
rms(total) = 0.42174E-01 rms(broyden)= 0.42153E-01
rms(prec ) = 0.84824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5731
2.4299 1.0967 1.0967 1.6692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.80877354
-Hartree energ DENC = -3016.96044085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36715800
PAW double counting = 5938.78520482 -5877.36664828
entropy T*S EENTRO = 0.01396213
eigenvalues EBANDS = -582.63683951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35367895 eV
energy without entropy = -91.36764108 energy(sigma->0) = -91.35833300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8122596E-02 (-0.4381804E-02)
number of electron 49.9999943 magnetization
augmentation part 2.0565199 magnetization
Broyden mixing:
rms(total) = 0.29930E-01 rms(broyden)= 0.29918E-01
rms(prec ) = 0.52815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6401
2.4725 2.4725 0.9449 1.1554 1.1554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.80877354
-Hartree energ DENC = -3026.68676506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75044040
PAW double counting = 5951.94363496 -5890.54022489
entropy T*S EENTRO = 0.01430194
eigenvalues EBANDS = -573.27086844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34555636 eV
energy without entropy = -91.35985830 energy(sigma->0) = -91.35032367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4339925E-02 (-0.1163238E-02)
number of electron 49.9999943 magnetization
augmentation part 2.0633139 magnetization
Broyden mixing:
rms(total) = 0.13126E-01 rms(broyden)= 0.13118E-01
rms(prec ) = 0.29103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6570
2.7976 1.9376 1.9376 0.9493 1.1599 1.1599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.80877354
-Hartree energ DENC = -3027.97521230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66606676
PAW double counting = 5875.31604645 -5813.86753724
entropy T*S EENTRO = 0.01425648
eigenvalues EBANDS = -571.94744117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34989628 eV
energy without entropy = -91.36415276 energy(sigma->0) = -91.35464844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3259696E-02 (-0.2844980E-03)
number of electron 49.9999943 magnetization
augmentation part 2.0639175 magnetization
Broyden mixing:
rms(total) = 0.10768E-01 rms(broyden)= 0.10767E-01
rms(prec ) = 0.18938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7556
3.4912 2.5296 2.0126 1.1440 1.1440 0.9840 0.9840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.80877354
-Hartree energ DENC = -3030.97017963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76272668
PAW double counting = 5890.11978697 -5828.66731826
entropy T*S EENTRO = 0.01421636
eigenvalues EBANDS = -569.05631283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35315598 eV
energy without entropy = -91.36737234 energy(sigma->0) = -91.35789476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.3450463E-02 (-0.1180484E-03)
number of electron 49.9999943 magnetization
augmentation part 2.0619978 magnetization
Broyden mixing:
rms(total) = 0.42973E-02 rms(broyden)= 0.42952E-02
rms(prec ) = 0.89055E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8367
4.2860 2.5375 2.1591 1.3631 0.9448 1.0707 1.1664 1.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.80877354
-Hartree energ DENC = -3032.47504499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77407624
PAW double counting = 5889.04119887 -5827.58890108
entropy T*S EENTRO = 0.01426274
eigenvalues EBANDS = -567.56612296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35660644 eV
energy without entropy = -91.37086919 energy(sigma->0) = -91.36136069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3239186E-02 (-0.7158222E-04)
number of electron 49.9999943 magnetization
augmentation part 2.0610572 magnetization
Broyden mixing:
rms(total) = 0.38288E-02 rms(broyden)= 0.38260E-02
rms(prec ) = 0.60406E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8808
5.3285 2.6560 2.2576 1.4132 0.9251 1.1128 1.1128 1.0606 1.0606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.80877354
-Hartree energ DENC = -3033.17034248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78355087
PAW double counting = 5895.72489088 -5834.27463413
entropy T*S EENTRO = 0.01430816
eigenvalues EBANDS = -566.88154367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35984563 eV
energy without entropy = -91.37415379 energy(sigma->0) = -91.36461501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1293805E-02 (-0.1340075E-04)
number of electron 49.9999943 magnetization
augmentation part 2.0608194 magnetization
Broyden mixing:
rms(total) = 0.33030E-02 rms(broyden)= 0.33026E-02
rms(prec ) = 0.47574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9591
6.1361 2.8092 2.3454 1.9032 1.1546 1.1546 0.9508 0.9508 1.0929 1.0929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.80877354
-Hartree energ DENC = -3033.31064998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78555602
PAW double counting = 5896.39482903 -5834.94523809
entropy T*S EENTRO = 0.01428456
eigenvalues EBANDS = -566.74384572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36113943 eV
energy without entropy = -91.37542399 energy(sigma->0) = -91.36590095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1451872E-02 (-0.3034263E-04)
number of electron 49.9999943 magnetization
augmentation part 2.0619427 magnetization
Broyden mixing:
rms(total) = 0.15938E-02 rms(broyden)= 0.15914E-02
rms(prec ) = 0.23870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0205
6.9337 3.2328 2.5474 2.0128 1.2651 1.1529 1.1529 0.9508 0.9508 1.0134
1.0134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.80877354
-Hartree energ DENC = -3033.20687246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77322885
PAW double counting = 5890.63257694 -5829.18052051
entropy T*S EENTRO = 0.01426529
eigenvalues EBANDS = -566.83919415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36259131 eV
energy without entropy = -91.37685660 energy(sigma->0) = -91.36734640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4550427E-03 (-0.5653557E-05)
number of electron 49.9999943 magnetization
augmentation part 2.0620594 magnetization
Broyden mixing:
rms(total) = 0.12985E-02 rms(broyden)= 0.12981E-02
rms(prec ) = 0.16804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0626
7.1043 3.7174 2.6870 2.3170 1.7361 1.0686 1.0686 1.1041 1.1041 0.9642
0.9642 0.9162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.80877354
-Hartree energ DENC = -3033.20396037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77250471
PAW double counting = 5891.13350513 -5829.68176982
entropy T*S EENTRO = 0.01427885
eigenvalues EBANDS = -566.84152958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36304635 eV
energy without entropy = -91.37732520 energy(sigma->0) = -91.36780597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 581
total energy-change (2. order) :-0.2671580E-03 (-0.4890636E-05)
number of electron 49.9999943 magnetization
augmentation part 2.0618180 magnetization
Broyden mixing:
rms(total) = 0.88759E-03 rms(broyden)= 0.88710E-03
rms(prec ) = 0.10981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0632
7.4297 4.2464 2.6764 2.4188 1.7967 0.9645 0.9645 1.1651 1.1651 1.0812
1.0812 0.9159 0.9159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.80877354
-Hartree energ DENC = -3033.18669703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77192756
PAW double counting = 5891.45136483 -5829.99994886
entropy T*S EENTRO = 0.01428513
eigenvalues EBANDS = -566.85816987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36331351 eV
energy without entropy = -91.37759863 energy(sigma->0) = -91.36807522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4214998E-04 (-0.5723249E-06)
number of electron 49.9999943 magnetization
augmentation part 2.0616886 magnetization
Broyden mixing:
rms(total) = 0.46227E-03 rms(broyden)= 0.46215E-03
rms(prec ) = 0.61059E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0508
7.6401 4.3703 2.6966 2.3861 1.8924 1.0673 1.0673 1.2107 1.2107 1.1465
1.1465 0.9621 0.9621 0.9523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.80877354
-Hartree energ DENC = -3033.19269075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77255673
PAW double counting = 5892.22922085 -5830.77808103
entropy T*S EENTRO = 0.01428214
eigenvalues EBANDS = -566.85256834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36335566 eV
energy without entropy = -91.37763780 energy(sigma->0) = -91.36811637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.3320165E-04 (-0.1010962E-05)
number of electron 49.9999943 magnetization
augmentation part 2.0616899 magnetization
Broyden mixing:
rms(total) = 0.26555E-03 rms(broyden)= 0.26499E-03
rms(prec ) = 0.34972E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0356
7.8150 4.6202 2.6553 2.6553 1.9252 1.6402 1.0254 1.0254 1.1291 1.1291
1.0912 1.0912 0.9231 0.9231 0.8858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.80877354
-Hartree energ DENC = -3033.19252283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77276088
PAW double counting = 5892.21560330 -5830.76446730
entropy T*S EENTRO = 0.01427689
eigenvalues EBANDS = -566.85296453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36338886 eV
energy without entropy = -91.37766575 energy(sigma->0) = -91.36814782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1243947E-04 (-0.2514511E-06)
number of electron 49.9999943 magnetization
augmentation part 2.0616902 magnetization
Broyden mixing:
rms(total) = 0.31136E-03 rms(broyden)= 0.31133E-03
rms(prec ) = 0.38987E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0136
7.9037 4.7358 2.7045 2.7045 2.0578 1.8114 1.0516 1.0516 1.1455 1.1455
1.0405 1.0405 0.9301 0.9301 0.9824 0.9824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.80877354
-Hartree energ DENC = -3033.18922281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77257656
PAW double counting = 5892.22628938 -5830.77517327
entropy T*S EENTRO = 0.01427708
eigenvalues EBANDS = -566.85607297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36340130 eV
energy without entropy = -91.37767838 energy(sigma->0) = -91.36816032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3734354E-05 (-0.6874227E-07)
number of electron 49.9999943 magnetization
augmentation part 2.0616902 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.80877354
-Hartree energ DENC = -3033.18816725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77250097
PAW double counting = 5892.28972586 -5830.83859984
entropy T*S EENTRO = 0.01427830
eigenvalues EBANDS = -566.85706780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36340503 eV
energy without entropy = -91.37768333 energy(sigma->0) = -91.36816447
--------------------------------------------------------------------------------------------------------
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 -79.7026 2 -79.7091 3 -79.7365 4 -79.7593 5 -93.1484
6 -93.1449 7 -93.1819 8 -93.1401 9 -39.6838 10 -39.6560
11 -39.6882 12 -39.6396 13 -39.7089 14 -39.7086 15 -40.3843
16 -39.6675 17 -39.6560 18 -40.3878
E-fermi : -5.7143 XC(G=0): -2.6025 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.683 -16.766 -0.039 -0.019 0.002 0.049 0.024 -0.002
-16.766 20.573 0.049 0.024 -0.003 -0.062 -0.030 0.003
-0.039 0.049 -10.249 0.013 -0.037 12.660 -0.017 0.050
-0.019 0.024 0.013 -10.255 0.064 -0.017 12.668 -0.086
0.002 -0.003 -0.037 0.064 -10.350 0.050 -0.086 12.795
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0.024 -0.030 -0.017 12.668 -0.086 0.023 -15.569 0.116
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total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.136 0.064 -0.007 0.055 0.026 -0.003
0.575 0.140 0.126 0.061 -0.007 0.025 0.012 -0.001
0.136 0.126 2.260 -0.029 0.073 0.276 -0.018 0.051
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-0.003 -0.001 0.051 -0.087 0.415 0.014 -0.025 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 121.16475 1227.22106 -282.57914 -35.48716 -37.14642 -735.55000
Hartree 819.89718 1676.53975 536.75102 -32.04997 -23.74087 -474.60088
E(xc) -204.52965 -203.93400 -204.77640 0.05439 -0.09231 -0.66808
Local -1519.95194 -3461.37833 -843.49348 69.77171 57.41379 1184.33722
n-local 14.90123 14.10193 15.33309 -0.40860 0.36190 0.98832
augment 7.63081 6.96715 7.94891 0.00269 0.04531 0.80278
Kinetic 750.29289 729.94989 760.13687 -1.96615 3.18946 24.53549
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0616820 -2.9994999 -3.1460640 -0.0830869 0.0308664 -0.1551405
in kB -4.9053575 -4.8057307 -5.0405524 -0.1331199 0.0494535 -0.2485626
external PRESSURE = -4.9172135 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
-----------------------------------------------------------------------------------------------
-.346E+02 0.183E+03 0.580E+02 0.354E+02 -.198E+03 -.657E+02 -.838E+00 0.159E+02 0.775E+01 0.436E-04 0.238E-03 0.240E-03
-.128E+03 -.445E+02 0.162E+03 0.132E+03 0.461E+02 -.180E+03 -.436E+01 -.174E+01 0.182E+02 0.169E-03 0.242E-03 -.499E-03
0.827E+02 0.575E+02 -.188E+03 -.804E+02 -.632E+02 0.207E+03 -.235E+01 0.574E+01 -.192E+02 -.760E-04 0.137E-04 0.536E-03
0.880E+02 -.157E+03 0.153E+02 -.100E+03 0.167E+03 -.233E+02 0.120E+02 -.964E+01 0.793E+01 -.528E-04 0.215E-03 0.361E-04
0.113E+03 0.139E+03 -.177E+02 -.116E+03 -.141E+03 0.176E+02 0.266E+01 0.239E+01 0.111E+00 -.774E-03 0.236E-03 0.768E-03
-.166E+03 0.803E+02 0.405E+02 0.169E+03 -.816E+02 -.404E+02 -.332E+01 0.129E+01 -.407E-01 0.616E-03 0.880E-03 -.394E-03
0.106E+03 -.910E+02 -.131E+03 -.108E+03 0.927E+02 0.134E+03 0.171E+01 -.180E+01 -.217E+01 0.156E-03 -.175E-03 -.368E-04
-.762E+02 -.154E+03 0.591E+02 0.778E+02 0.157E+03 -.598E+02 -.149E+01 -.300E+01 0.646E+00 -.522E-04 -.339E-03 -.459E-04
0.916E+01 0.409E+02 -.309E+02 -.913E+01 -.435E+02 0.328E+02 -.271E-01 0.257E+01 -.194E+01 -.622E-04 -.450E-04 0.695E-04
0.452E+02 0.153E+02 0.269E+02 -.476E+02 -.154E+02 -.290E+02 0.242E+01 0.833E-01 0.203E+01 -.734E-04 0.145E-05 0.342E-04
-.290E+02 0.258E+02 0.398E+02 0.302E+02 -.273E+02 -.424E+02 -.114E+01 0.147E+01 0.263E+01 0.599E-04 0.110E-04 -.828E-04
-.453E+02 0.883E+01 -.282E+02 0.474E+02 -.881E+01 0.305E+02 -.210E+01 -.325E-01 -.234E+01 0.634E-04 0.504E-04 0.307E-04
0.506E+02 -.168E+02 -.878E+01 -.537E+02 0.174E+02 0.850E+01 0.311E+01 -.656E+00 0.297E+00 -.605E-05 -.981E-05 0.470E-04
-.632E+01 -.237E+02 -.486E+02 0.753E+01 0.248E+02 0.513E+02 -.123E+01 -.118E+01 -.269E+01 0.781E-05 0.134E-04 0.361E-04
0.205E+00 -.130E+02 0.194E+02 0.201E+01 0.165E+02 -.218E+02 -.230E+01 -.362E+01 0.249E+01 0.175E-04 -.414E-04 0.321E-04
0.318E+01 -.321E+02 0.429E+02 -.398E+01 0.337E+02 -.455E+02 0.820E+00 -.166E+01 0.265E+01 0.196E-04 0.163E-04 -.304E-04
-.389E+02 -.330E+02 -.184E+02 0.411E+02 0.345E+02 0.201E+02 -.218E+01 -.148E+01 -.173E+01 -.259E-04 -.567E-06 0.750E-06
0.218E+02 0.723E+01 -.344E+01 -.240E+02 -.107E+02 0.581E+01 0.231E+01 0.366E+01 -.247E+01 0.517E-04 0.793E-05 0.215E-04
-----------------------------------------------------------------------------------------------
-.372E+01 -.829E+01 -.121E+02 -.320E-13 -.355E-13 0.107E-13 0.370E+01 0.827E+01 0.121E+02 0.820E-04 0.131E-02 0.763E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72229 2.15191 4.93816 -0.031262 0.009068 0.031804
5.70104 4.51668 4.03463 -0.011007 -0.071003 0.028736
3.22566 3.49238 6.76302 0.003493 0.067877 -0.000383
3.75663 5.79020 5.43176 -0.053227 -0.026091 0.024884
3.33234 2.14937 5.81690 0.030610 -0.014930 -0.029073
6.06233 2.96617 4.45081 0.010363 0.020224 -0.000981
3.00192 5.12373 6.72945 -0.000339 -0.024458 0.009661
5.11478 5.97011 4.52698 0.045488 0.041878 -0.041021
3.34402 0.96681 6.71308 0.006730 0.010174 0.017085
2.18756 2.11511 4.86438 -0.005616 -0.000611 0.004974
6.59151 2.28680 3.24235 -0.000899 -0.000387 0.001071
7.05608 2.98393 5.56365 -0.014196 -0.007351 -0.014165
1.55272 5.42865 6.59349 0.001766 -0.006058 0.010973
3.57734 5.67790 7.98524 -0.011136 -0.020642 -0.011936
3.16692 9.12965 4.31177 -0.088760 -0.128214 0.078111
4.74311 6.73463 3.31155 0.024685 0.011209 -0.001203
6.14874 6.66604 5.34485 0.009660 -0.003206 -0.015049
2.81589 8.57510 4.68850 0.083648 0.142521 -0.093490
-----------------------------------------------------------------------------------
total drift: -0.019254 -0.020386 0.025169
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3634050323 eV
energy without entropy= -91.3776833322 energy(sigma->0) = -91.36816447
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.976 0.005 4.216
2 1.236 2.973 0.005 4.214
3 1.237 2.970 0.005 4.212
4 1.235 2.977 0.005 4.217
5 0.672 0.955 0.305 1.932
6 0.671 0.955 0.306 1.932
7 0.673 0.955 0.305 1.933
8 0.672 0.957 0.307 1.937
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.24 26.13
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.809
User time (sec): 157.129
System time (sec): 0.680
Elapsed time (sec): 157.940
Maximum memory used (kb): 894436.
Average memory used (kb): N/A
Minor page faults: 123805
Major page faults: 0
Voluntary context switches: 2129