./iterations/neb0_image03_iter117_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 01:56:15
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 0.466 0.240 0.486- 5 1.64 6 1.65
2 0.526 0.483 0.384- 6 1.64 8 1.65
3 0.322 0.362 0.680- 7 1.64 5 1.64
4 0.321 0.609 0.590- 18 0.97 7 1.66
5 0.329 0.236 0.576- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.587 0.339 0.434- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.269 0.513 0.716- 14 1.48 13 1.48 3 1.64 4 1.66
8 0.539 0.647 0.379- 15 1.49 17 1.49 16 1.50 2 1.65
9 0.331 0.109 0.655- 5 1.49
10 0.211 0.239 0.485- 5 1.49
11 0.650 0.270 0.319- 6 1.48
12 0.684 0.361 0.546- 6 1.49
13 0.121 0.515 0.723- 7 1.48
14 0.332 0.554 0.844- 7 1.48
15 0.407 0.711 0.352- 8 1.49
16 0.631 0.682 0.266- 8 1.50
17 0.594 0.701 0.507- 8 1.49
18 0.291 0.701 0.589- 4 0.97
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)
0.466101770 0.240390410 0.486415780
0.526200550 0.482921970 0.384361630
0.321856210 0.361564830 0.680459950
0.321269630 0.609217380 0.590329350
0.328511500 0.235640690 0.575952150
0.586762860 0.339332610 0.434156540
0.269384810 0.512616060 0.715551430
0.539009660 0.647439020 0.378916000
0.330866690 0.109236350 0.655005950
0.210547040 0.239378400 0.484618960
0.649616070 0.270492130 0.318584330
0.683597790 0.360759920 0.545962830
0.121109910 0.515419160 0.723119060
0.331651710 0.553681620 0.843783970
0.407285030 0.711046850 0.352223020
0.631272100 0.681713510 0.266049000
0.594079950 0.700835120 0.506893430
0.290962850 0.700831950 0.588674560
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)
0.46610177 0.24039041 0.48641578
0.52620055 0.48292197 0.38436163
0.32185621 0.36156483 0.68045995
0.32126963 0.60921738 0.59032935
0.32851150 0.23564069 0.57595215
0.58676286 0.33933261 0.43415654
0.26938481 0.51261606 0.71555143
0.53900966 0.64743902 0.37891600
0.33086669 0.10923635 0.65500595
0.21054704 0.23937840 0.48461896
0.64961607 0.27049213 0.31858433
0.68359779 0.36075992 0.54596283
0.12110991 0.51541916 0.72311906
0.33165171 0.55368162 0.84378397
0.40728503 0.71104685 0.35222302
0.63127210 0.68171351 0.26604900
0.59407995 0.70083512 0.50689343
0.29096285 0.70083195 0.58867456
position of ions in cartesian coordinates (Angst):
4.66101770 2.40390410 4.86415780
5.26200550 4.82921970 3.84361630
3.21856210 3.61564830 6.80459950
3.21269630 6.09217380 5.90329350
3.28511500 2.35640690 5.75952150
5.86762860 3.39332610 4.34156540
2.69384810 5.12616060 7.15551430
5.39009660 6.47439020 3.78916000
3.30866690 1.09236350 6.55005950
2.10547040 2.39378400 4.84618960
6.49616070 2.70492130 3.18584330
6.83597790 3.60759920 5.45962830
1.21109910 5.15419160 7.23119060
3.31651710 5.53681620 8.43783970
4.07285030 7.11046850 3.52223020
6.31272100 6.81713510 2.66049000
5.94079950 7.00835120 5.06893430
2.90962850 7.00831950 5.88674560
--------------------------------------------------------------------------------------------------------
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 1344
Maximum index for augmentation-charges 4063 (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) : 0.3666123E+03 (-0.1431972E+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 = 953.10906382
-Hartree energ DENC = -2747.15917312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93436138
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00273106
eigenvalues EBANDS = -271.99954117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.61225996 eV
energy without entropy = 366.60952890 energy(sigma->0) = 366.61134961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3643910E+03 (-0.3531118E+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 = 953.10906382
-Hartree energ DENC = -2747.15917312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93436138
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144957
eigenvalues EBANDS = -636.38921252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.22130712 eV
energy without entropy = 2.21985755 energy(sigma->0) = 2.22082393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9791395E+02 (-0.9760525E+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 = 953.10906382
-Hartree energ DENC = -2747.15917312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93436138
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02458388
eigenvalues EBANDS = -734.32629775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.69264379 eV
energy without entropy = -95.71722768 energy(sigma->0) = -95.70083842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4495044E+01 (-0.4485469E+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 = 953.10906382
-Hartree energ DENC = -2747.15917312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93436138
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02912801
eigenvalues EBANDS = -738.82588600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18768791 eV
energy without entropy = -100.21681593 energy(sigma->0) = -100.19739725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8986816E-01 (-0.8983257E-01)
number of electron 50.0000128 magnetization
augmentation part 2.6720627 magnetization
Broyden mixing:
rms(total) = 0.22213E+01 rms(broyden)= 0.22202E+01
rms(prec ) = 0.27326E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.10906382
-Hartree energ DENC = -2747.15917312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93436138
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02862759
eigenvalues EBANDS = -738.91525374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27755607 eV
energy without entropy = -100.30618367 energy(sigma->0) = -100.28709861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8593772E+01 (-0.3067565E+01)
number of electron 50.0000111 magnetization
augmentation part 2.1114997 magnetization
Broyden mixing:
rms(total) = 0.11618E+01 rms(broyden)= 0.11614E+01
rms(prec ) = 0.12986E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
1.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.10906382
-Hartree energ DENC = -2850.39058071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64366553
PAW double counting = 3102.78923314 -3041.20113027
entropy T*S EENTRO = 0.02608092
eigenvalues EBANDS = -632.29526767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68378406 eV
energy without entropy = -91.70986497 energy(sigma->0) = -91.69247770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8429998E+00 (-0.1823016E+00)
number of electron 50.0000111 magnetization
augmentation part 2.0252543 magnetization
Broyden mixing:
rms(total) = 0.48248E+00 rms(broyden)= 0.48241E+00
rms(prec ) = 0.59224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2697
1.1383 1.4012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.10906382
-Hartree energ DENC = -2877.36452696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75349790
PAW double counting = 4720.54514082 -4659.07273679
entropy T*S EENTRO = 0.02626342
eigenvalues EBANDS = -606.47263762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84078423 eV
energy without entropy = -90.86704765 energy(sigma->0) = -90.84953870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4028277E+00 (-0.5641331E-01)
number of electron 50.0000110 magnetization
augmentation part 2.0479711 magnetization
Broyden mixing:
rms(total) = 0.16675E+00 rms(broyden)= 0.16673E+00
rms(prec ) = 0.23326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4590
2.1805 1.0982 1.0982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.10906382
-Hartree energ DENC = -2893.02807651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01110535
PAW double counting = 5439.20677169 -5377.74084759
entropy T*S EENTRO = 0.02609384
eigenvalues EBANDS = -591.65721830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43795651 eV
energy without entropy = -90.46405035 energy(sigma->0) = -90.44665445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9528705E-01 (-0.1294591E-01)
number of electron 50.0000110 magnetization
augmentation part 2.0517887 magnetization
Broyden mixing:
rms(total) = 0.45693E-01 rms(broyden)= 0.45667E-01
rms(prec ) = 0.93992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4143
2.2997 1.1628 1.1628 1.0319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.10906382
-Hartree energ DENC = -2908.91277436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00663934
PAW double counting = 5736.11193972 -5674.69972413
entropy T*S EENTRO = 0.02466762
eigenvalues EBANDS = -576.61763265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34266945 eV
energy without entropy = -90.36733708 energy(sigma->0) = -90.35089199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8499378E-02 (-0.3969764E-02)
number of electron 50.0000110 magnetization
augmentation part 2.0432628 magnetization
Broyden mixing:
rms(total) = 0.33759E-01 rms(broyden)= 0.33742E-01
rms(prec ) = 0.65270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4091
2.1646 1.8081 0.8915 1.0907 1.0907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.10906382
-Hartree energ DENC = -2915.86470056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30482152
PAW double counting = 5767.09703261 -5705.69806729
entropy T*S EENTRO = 0.02494836
eigenvalues EBANDS = -569.94241972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33417008 eV
energy without entropy = -90.35911844 energy(sigma->0) = -90.34248620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.2560723E-02 (-0.7561688E-03)
number of electron 50.0000110 magnetization
augmentation part 2.0450059 magnetization
Broyden mixing:
rms(total) = 0.14183E-01 rms(broyden)= 0.14172E-01
rms(prec ) = 0.40239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4910
2.5813 2.3562 0.9207 0.9207 1.0835 1.0835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.10906382
-Hartree energ DENC = -2918.66859333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33438914
PAW double counting = 5730.76803424 -5669.34025253
entropy T*S EENTRO = 0.02604918
eigenvalues EBANDS = -567.20057251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33673080 eV
energy without entropy = -90.36277998 energy(sigma->0) = -90.34541386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2131693E-02 (-0.3940888E-03)
number of electron 50.0000110 magnetization
augmentation part 2.0451793 magnetization
Broyden mixing:
rms(total) = 0.11817E-01 rms(broyden)= 0.11815E-01
rms(prec ) = 0.25725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5775
2.9665 2.6385 1.1903 1.1903 1.0203 1.0184 1.0184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.10906382
-Hartree energ DENC = -2922.27783163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43636227
PAW double counting = 5723.98341660 -5662.54289307
entropy T*S EENTRO = 0.02585429
eigenvalues EBANDS = -563.70798597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33886249 eV
energy without entropy = -90.36471678 energy(sigma->0) = -90.34748059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4915524E-02 (-0.3554554E-03)
number of electron 50.0000110 magnetization
augmentation part 2.0452814 magnetization
Broyden mixing:
rms(total) = 0.87814E-02 rms(broyden)= 0.87732E-02
rms(prec ) = 0.15152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6617
3.4739 2.5331 2.2481 1.1094 1.1094 0.9145 0.9526 0.9526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.10906382
-Hartree energ DENC = -2924.33584761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44949748
PAW double counting = 5707.05339917 -5645.60252109
entropy T*S EENTRO = 0.02546008
eigenvalues EBANDS = -561.67798106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34377802 eV
energy without entropy = -90.36923809 energy(sigma->0) = -90.35226471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.4192754E-02 (-0.8825017E-04)
number of electron 50.0000110 magnetization
augmentation part 2.0439563 magnetization
Broyden mixing:
rms(total) = 0.49973E-02 rms(broyden)= 0.49962E-02
rms(prec ) = 0.82101E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7625
4.5946 2.6141 2.2716 1.1479 1.1479 1.1482 0.9403 0.9987 0.9987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.10906382
-Hartree energ DENC = -2925.39768729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47775192
PAW double counting = 5717.04211580 -5655.59362926
entropy T*S EENTRO = 0.02562719
eigenvalues EBANDS = -560.64636414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34797077 eV
energy without entropy = -90.37359796 energy(sigma->0) = -90.35651316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1953925E-02 (-0.5750577E-04)
number of electron 50.0000110 magnetization
augmentation part 2.0443350 magnetization
Broyden mixing:
rms(total) = 0.27670E-02 rms(broyden)= 0.27626E-02
rms(prec ) = 0.50410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8040
5.4013 2.6402 2.3055 1.2452 1.2452 0.9472 1.1095 1.1095 1.0182 1.0182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.10906382
-Hartree energ DENC = -2925.59694136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46999638
PAW double counting = 5710.15404184 -5648.70378658
entropy T*S EENTRO = 0.02572701
eigenvalues EBANDS = -560.44317700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34992469 eV
energy without entropy = -90.37565171 energy(sigma->0) = -90.35850036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1448612E-02 (-0.1423943E-04)
number of electron 50.0000110 magnetization
augmentation part 2.0445361 magnetization
Broyden mixing:
rms(total) = 0.11474E-02 rms(broyden)= 0.11470E-02
rms(prec ) = 0.26247E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9519
6.2921 3.2210 2.5541 1.9305 1.0098 1.0098 1.2025 1.2025 1.0616 1.0616
0.9255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.10906382
-Hartree energ DENC = -2925.58742660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46224871
PAW double counting = 5710.59359728 -5649.14318151
entropy T*S EENTRO = 0.02566749
eigenvalues EBANDS = -560.44649370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35137331 eV
energy without entropy = -90.37704080 energy(sigma->0) = -90.35992914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1055102E-02 (-0.1289831E-04)
number of electron 50.0000110 magnetization
augmentation part 2.0444452 magnetization
Broyden mixing:
rms(total) = 0.82679E-03 rms(broyden)= 0.82645E-03
rms(prec ) = 0.13052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0032
6.9479 3.4104 2.4412 2.4412 1.0211 1.0211 1.2602 1.2602 1.1511 1.1511
0.9836 0.9487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.10906382
-Hartree energ DENC = -2925.65283471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46046168
PAW double counting = 5712.24270156 -5650.79259263
entropy T*S EENTRO = 0.02569718
eigenvalues EBANDS = -560.38007649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35242841 eV
energy without entropy = -90.37812559 energy(sigma->0) = -90.36099413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.2909713E-03 (-0.3444332E-05)
number of electron 50.0000110 magnetization
augmentation part 2.0445145 magnetization
Broyden mixing:
rms(total) = 0.49425E-03 rms(broyden)= 0.49399E-03
rms(prec ) = 0.69716E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0430
7.3568 3.8951 2.5416 2.5416 1.5969 1.0123 1.0123 1.2170 1.2170 1.3033
0.9527 0.9527 0.9602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.10906382
-Hartree energ DENC = -2925.61180138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45757710
PAW double counting = 5710.93757401 -5649.48688010
entropy T*S EENTRO = 0.02570042
eigenvalues EBANDS = -560.41910445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35271938 eV
energy without entropy = -90.37841980 energy(sigma->0) = -90.36128618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.9578243E-04 (-0.8631582E-06)
number of electron 50.0000110 magnetization
augmentation part 2.0444887 magnetization
Broyden mixing:
rms(total) = 0.46285E-03 rms(broyden)= 0.46280E-03
rms(prec ) = 0.60588E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0668
7.6198 4.2987 2.7184 2.2930 2.1421 1.2597 1.2597 1.0218 1.0218 1.1394
1.1394 1.0883 0.9666 0.9666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.10906382
-Hartree energ DENC = -2925.60851633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45808805
PAW double counting = 5711.23117969 -5649.78052457
entropy T*S EENTRO = 0.02570019
eigenvalues EBANDS = -560.42295721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35281516 eV
energy without entropy = -90.37851536 energy(sigma->0) = -90.36138189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.3877226E-04 (-0.5002549E-06)
number of electron 50.0000110 magnetization
augmentation part 2.0444636 magnetization
Broyden mixing:
rms(total) = 0.18572E-03 rms(broyden)= 0.18563E-03
rms(prec ) = 0.25682E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0428
7.7376 4.5943 2.7656 2.4804 2.1287 1.3625 1.3625 1.0154 1.0154 1.1562
1.1562 1.0060 1.0060 0.9207 0.9349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.10906382
-Hartree energ DENC = -2925.61435709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45890658
PAW double counting = 5711.64409907 -5650.19361242
entropy T*S EENTRO = 0.02569676
eigenvalues EBANDS = -560.41780184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35285393 eV
energy without entropy = -90.37855070 energy(sigma->0) = -90.36141952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1267640E-04 (-0.3218867E-06)
number of electron 50.0000110 magnetization
augmentation part 2.0444427 magnetization
Broyden mixing:
rms(total) = 0.19408E-03 rms(broyden)= 0.19389E-03
rms(prec ) = 0.24899E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0027
7.7491 4.6315 2.7659 2.4988 2.0568 1.3259 1.3259 1.0158 1.0158 1.2666
1.2666 1.1393 1.1393 0.9397 0.9530 0.9530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.10906382
-Hartree energ DENC = -2925.61314067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45886123
PAW double counting = 5711.58902997 -5650.13858681
entropy T*S EENTRO = 0.02569124
eigenvalues EBANDS = -560.41893658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35286661 eV
energy without entropy = -90.37855785 energy(sigma->0) = -90.36143036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3274000E-05 (-0.9576114E-07)
number of electron 50.0000110 magnetization
augmentation part 2.0444427 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.10906382
-Hartree energ DENC = -2925.61109290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45862982
PAW double counting = 5711.42464689 -5649.97414069
entropy T*S EENTRO = 0.02569223
eigenvalues EBANDS = -560.42082025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35286988 eV
energy without entropy = -90.37856211 energy(sigma->0) = -90.36143396
--------------------------------------------------------------------------------------------------------
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 -79.6349 2 -79.5422 3 -79.7125 4 -79.6252 5 -93.1302
6 -93.0386 7 -93.0053 8 -92.5803 9 -39.6832 10 -39.6559
11 -39.5848 12 -39.6025 13 -39.5603 14 -39.5574 15 -39.5557
16 -39.4103 17 -39.5266 18 -44.0823
E-fermi : -5.7105 XC(G=0): -2.6446 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2632 2.00000
2 -23.9501 2.00000
3 -23.6297 2.00000
4 -23.2946 2.00000
5 -14.0448 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
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-16.750 20.552 0.057 0.023 -0.011 -0.071 -0.029 0.014
-0.044 0.057 -10.245 0.019 -0.042 12.654 -0.025 0.057
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0.009 -0.011 -0.042 0.063 -10.324 0.057 -0.084 12.760
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total augmentation occupancy for first ion, spin component: 1
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-0.012 -0.006 0.058 -0.087 0.397 0.017 -0.024 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -94.81464 1115.61076 -67.68913 -46.70238 -100.41054 -659.74914
Hartree 692.03806 1492.34263 741.23314 -28.23288 -61.24893 -473.97490
E(xc) -204.43118 -203.32740 -204.47747 -0.07116 -0.11802 -0.41173
Local -1189.51918 -3145.10872 -1269.64593 68.01508 157.66456 1120.12776
n-local 16.12034 16.43277 16.30255 -0.58610 0.10742 0.41514
augment 8.05533 5.61860 8.14306 0.48754 0.18928 0.49717
Kinetic 762.23094 707.96560 765.66957 7.00771 3.95560 12.83547
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7872729 -2.9327053 -2.9311572 -0.0821901 0.1393741 -0.2602442
in kB -4.4657054 -4.6987139 -4.6962336 -0.1316831 0.2233021 -0.4169574
external PRESSURE = -4.6202176 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
-----------------------------------------------------------------------------------------------
-.460E+02 0.186E+03 0.589E+02 0.497E+02 -.205E+03 -.664E+02 -.368E+01 0.182E+02 0.752E+01 0.522E-03 -.617E-03 -.387E-03
-.323E+02 -.394E+02 0.134E+03 0.177E+02 0.358E+02 -.143E+03 0.145E+02 0.358E+01 0.895E+01 0.265E-03 -.394E-03 -.313E-04
0.404E+02 0.714E+02 -.163E+03 -.310E+02 -.766E+02 0.176E+03 -.939E+01 0.520E+01 -.138E+02 0.208E-04 -.378E-03 -.130E-03
0.345E+02 -.133E+03 0.266E+02 -.125E+02 0.113E+03 -.494E+02 -.220E+02 0.199E+02 0.230E+02 0.706E-04 0.513E-03 0.174E-03
0.109E+03 0.143E+03 -.463E+01 -.112E+03 -.145E+03 0.419E+01 0.254E+01 0.207E+01 0.360E+00 0.356E-03 -.368E-03 -.312E-03
-.166E+03 0.607E+02 0.349E+02 0.169E+03 -.612E+02 -.352E+02 -.367E+01 0.542E+00 0.256E+00 0.718E-04 -.646E-03 0.779E-04
0.992E+02 -.603E+02 -.146E+03 -.101E+03 0.621E+02 0.148E+03 0.213E+01 -.172E+01 -.254E+01 -.981E-04 -.142E-04 0.150E-03
-.473E+02 -.145E+03 0.546E+02 0.483E+02 0.149E+03 -.550E+02 -.948E+00 -.396E+01 0.388E+00 0.100E-03 0.384E-03 -.212E-04
0.839E+01 0.437E+02 -.249E+02 -.832E+01 -.463E+02 0.266E+02 -.599E-01 0.267E+01 -.168E+01 0.176E-04 -.741E-04 -.492E-04
0.451E+02 0.155E+02 0.270E+02 -.475E+02 -.154E+02 -.289E+02 0.247E+01 -.780E-01 0.193E+01 -.103E-04 -.588E-04 -.139E-04
-.316E+02 0.251E+02 0.374E+02 0.330E+02 -.266E+02 -.399E+02 -.134E+01 0.148E+01 0.250E+01 0.172E-04 -.102E-03 0.523E-04
-.453E+02 0.191E+01 -.280E+02 0.473E+02 -.145E+01 0.303E+02 -.202E+01 -.436E+00 -.234E+01 0.127E-04 -.861E-04 -.410E-04
0.498E+02 -.670E+01 -.157E+02 -.531E+02 0.673E+01 0.159E+02 0.317E+01 -.529E-01 -.151E+00 -.695E-04 -.237E-04 0.256E-04
-.799E+01 -.173E+02 -.474E+02 0.937E+01 0.182E+02 0.502E+02 -.136E+01 -.881E+00 -.276E+01 0.124E-04 0.333E-04 0.534E-04
0.249E+02 -.308E+02 0.235E+02 -.278E+02 0.321E+02 -.241E+02 0.277E+01 -.133E+01 0.555E+00 0.854E-04 0.896E-04 0.218E-04
-.272E+02 -.208E+02 0.327E+02 0.291E+02 0.215E+02 -.349E+02 -.187E+01 -.696E+00 0.231E+01 0.540E-05 0.926E-04 0.658E-05
-.274E+02 -.293E+02 -.235E+02 0.286E+02 0.304E+02 0.262E+02 -.111E+01 -.110E+01 -.267E+01 -.330E-04 0.749E-04 -.514E-04
0.367E+02 -.101E+03 0.109E+01 -.393E+02 0.109E+03 -.149E+01 0.251E+01 -.805E+01 0.371E+00 -.853E-05 0.211E-03 0.132E-04
-----------------------------------------------------------------------------------------------
0.173E+02 -.354E+02 -.222E+02 0.639E-13 0.995E-13 -.119E-12 -.173E+02 0.354E+02 0.222E+02 0.134E-02 -.136E-02 -.462E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66102 2.40390 4.86416 -0.037900 0.057533 0.037093
5.26201 4.82922 3.84362 0.011994 0.002219 -0.019979
3.21856 3.61565 6.80460 0.000728 -0.014185 0.094863
3.21270 6.09217 5.90329 0.010281 -0.285458 0.191288
3.28511 2.35641 5.75952 0.027199 -0.095523 -0.076812
5.86763 3.39333 4.34157 -0.053324 -0.027951 -0.012786
2.69385 5.12616 7.15551 0.080840 0.114612 -0.202280
5.39010 6.47439 3.78916 0.076808 -0.007756 -0.042026
3.30867 1.09236 6.55006 0.005683 0.061141 -0.015943
2.10547 2.39378 4.84619 0.028371 0.006745 0.007717
6.49616 2.70492 3.18584 0.045833 -0.006648 -0.010724
6.83598 3.60760 5.45963 -0.025210 0.017616 -0.037398
1.21110 5.15419 7.23119 -0.112023 -0.015749 0.047666
3.31652 5.53682 8.43784 0.011285 -0.014172 0.083954
4.07285 7.11047 3.52223 -0.037380 -0.059996 -0.064203
6.31272 6.81714 2.66049 0.003665 0.019875 0.062848
5.94080 7.00835 5.06893 0.058401 -0.001132 -0.015405
2.90963 7.00832 5.88675 -0.095250 0.248829 -0.027873
-----------------------------------------------------------------------------------
total drift: 0.025284 0.011056 -0.031504
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3528698837 eV
energy without entropy= -90.3785621109 energy(sigma->0) = -90.36143396
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.971 0.005 4.213
2 1.233 2.975 0.005 4.213
3 1.234 2.982 0.005 4.220
4 1.245 2.950 0.010 4.206
5 0.670 0.957 0.308 1.935
6 0.670 0.957 0.308 1.936
7 0.674 0.962 0.299 1.936
8 0.686 0.972 0.203 1.861
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.74 1.14 26.06
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): 159.133
User time (sec): 158.357
System time (sec): 0.776
Elapsed time (sec): 159.223
Maximum memory used (kb): 891424.
Average memory used (kb): N/A
Minor page faults: 137994
Major page faults: 0
Voluntary context switches: 2093