iterations/neb0_image08_iter295_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 10:16:14
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.474 0.212 0.494- 5 1.64 6 1.65
2 0.579 0.453 0.431- 6 1.63 8 1.64
3 0.319 0.356 0.662- 7 1.64 5 1.64
4 0.358 0.580 0.518- 7 1.65 8 1.65
5 0.335 0.214 0.580- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.611 0.294 0.453- 11 1.49 12 1.49 2 1.63 1 1.65
7 0.296 0.518 0.657- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.504 0.598 0.442- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.336 0.104 0.680- 5 1.49
10 0.223 0.199 0.484- 5 1.49
11 0.663 0.238 0.325- 6 1.49
12 0.710 0.279 0.564- 6 1.49
13 0.151 0.547 0.659- 7 1.48
14 0.367 0.578 0.773- 7 1.49
15 0.320 0.911 0.468- 18 0.75
16 0.478 0.649 0.306- 8 1.48
17 0.591 0.689 0.522- 8 1.49
18 0.296 0.854 0.511- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.474014430 0.212147670 0.494240670
0.579402470 0.452636840 0.430946240
0.319470910 0.355552370 0.662410670
0.358392630 0.579634110 0.517632320
0.334610970 0.214236880 0.580211670
0.611072050 0.293811430 0.453101360
0.296037740 0.517809280 0.657091690
0.504178580 0.597902360 0.442389860
0.336411360 0.104412540 0.680307160
0.222504280 0.199497720 0.483516930
0.662882980 0.238327170 0.324776870
0.709657390 0.279062220 0.564299100
0.150533300 0.547015150 0.659230740
0.367082440 0.577623640 0.773461860
0.319510240 0.910869620 0.468235010
0.477816240 0.649326760 0.305793250
0.590853740 0.688954120 0.522488070
0.295654390 0.853697930 0.510924320
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)
0.47401443 0.21214767 0.49424067
0.57940247 0.45263684 0.43094624
0.31947091 0.35555237 0.66241067
0.35839263 0.57963411 0.51763232
0.33461097 0.21423688 0.58021167
0.61107205 0.29381143 0.45310136
0.29603774 0.51780928 0.65709169
0.50417858 0.59790236 0.44238986
0.33641136 0.10441254 0.68030716
0.22250428 0.19949772 0.48351693
0.66288298 0.23832717 0.32477687
0.70965739 0.27906222 0.56429910
0.15053330 0.54701515 0.65923074
0.36708244 0.57762364 0.77346186
0.31951024 0.91086962 0.46823501
0.47781624 0.64932676 0.30579325
0.59085374 0.68895412 0.52248807
0.29565439 0.85369793 0.51092432
position of ions in cartesian coordinates (Angst):
4.74014430 2.12147670 4.94240670
5.79402470 4.52636840 4.30946240
3.19470910 3.55552370 6.62410670
3.58392630 5.79634110 5.17632320
3.34610970 2.14236880 5.80211670
6.11072050 2.93811430 4.53101360
2.96037740 5.17809280 6.57091690
5.04178580 5.97902360 4.42389860
3.36411360 1.04412540 6.80307160
2.22504280 1.99497720 4.83516930
6.62882980 2.38327170 3.24776870
7.09657390 2.79062220 5.64299100
1.50533300 5.47015150 6.59230740
3.67082440 5.77623640 7.73461860
3.19510240 9.10869620 4.68235010
4.77816240 6.49326760 3.05793250
5.90853740 6.88954120 5.22488070
2.95654390 8.53697930 5.10924320
--------------------------------------------------------------------------------------------------------
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 4060 (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) : 0.3747719E+03 (-0.1428470E+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 = 1090.78576029
-Hartree energ DENC = -2881.78592350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10149088
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00171250
eigenvalues EBANDS = -267.05597739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.77188077 eV
energy without entropy = 374.77016827 energy(sigma->0) = 374.77130994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3710844E+03 (-0.3596289E+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 = 1090.78576029
-Hartree energ DENC = -2881.78592350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10149088
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00894287
eigenvalues EBANDS = -638.14763657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.68745195 eV
energy without entropy = 3.67850908 energy(sigma->0) = 3.68447099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1001968E+03 (-0.9984788E+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 = 1090.78576029
-Hartree energ DENC = -2881.78592350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10149088
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01380904
eigenvalues EBANDS = -738.34933765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.50938295 eV
energy without entropy = -96.52319199 energy(sigma->0) = -96.51398596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4731418E+01 (-0.4720271E+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 = 1090.78576029
-Hartree energ DENC = -2881.78592350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10149088
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01663796
eigenvalues EBANDS = -743.08358465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24080104 eV
energy without entropy = -101.25743900 energy(sigma->0) = -101.24634703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9331190E-01 (-0.9327280E-01)
number of electron 50.0000100 magnetization
augmentation part 2.7053649 magnetization
Broyden mixing:
rms(total) = 0.22736E+01 rms(broyden)= 0.22727E+01
rms(prec ) = 0.27766E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.78576029
-Hartree energ DENC = -2881.78592350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10149088
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01639538
eigenvalues EBANDS = -743.17665398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33411294 eV
energy without entropy = -101.35050833 energy(sigma->0) = -101.33957807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8684726E+01 (-0.3096615E+01)
number of electron 50.0000085 magnetization
augmentation part 2.1385495 magnetization
Broyden mixing:
rms(total) = 0.11907E+01 rms(broyden)= 0.11904E+01
rms(prec ) = 0.13227E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1910
1.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.78576029
-Hartree energ DENC = -2984.02009116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93749349
PAW double counting = 3160.91015125 -3099.30997667
entropy T*S EENTRO = 0.01818032
eigenvalues EBANDS = -637.60605541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64938669 eV
energy without entropy = -92.66756701 energy(sigma->0) = -92.65544680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8638116E+00 (-0.1715277E+00)
number of electron 50.0000083 magnetization
augmentation part 2.0515467 magnetization
Broyden mixing:
rms(total) = 0.47951E+00 rms(broyden)= 0.47944E+00
rms(prec ) = 0.58307E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
1.1136 1.4374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.78576029
-Hartree energ DENC = -3010.64757747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.12578489
PAW double counting = 4886.07307432 -4824.60664775
entropy T*S EENTRO = 0.01592561
eigenvalues EBANDS = -612.16704618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78557509 eV
energy without entropy = -91.80150070 energy(sigma->0) = -91.79088363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3738212E+00 (-0.5337414E-01)
number of electron 50.0000083 magnetization
augmentation part 2.0700967 magnetization
Broyden mixing:
rms(total) = 0.16351E+00 rms(broyden)= 0.16350E+00
rms(prec ) = 0.22280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1934 1.1123 1.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.78576029
-Hartree energ DENC = -3026.27670521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42235708
PAW double counting = 5654.29350813 -5592.84039164
entropy T*S EENTRO = 0.01422531
eigenvalues EBANDS = -597.44565903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41175388 eV
energy without entropy = -91.42597918 energy(sigma->0) = -91.41649564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8337660E-01 (-0.1302284E-01)
number of electron 50.0000082 magnetization
augmentation part 2.0721902 magnetization
Broyden mixing:
rms(total) = 0.42253E-01 rms(broyden)= 0.42233E-01
rms(prec ) = 0.85497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5878
2.4621 1.0958 1.0958 1.6976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.78576029
-Hartree energ DENC = -3042.09952814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42663525
PAW double counting = 5955.90962839 -5894.51091158
entropy T*S EENTRO = 0.01406603
eigenvalues EBANDS = -582.48917871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32837727 eV
energy without entropy = -91.34244331 energy(sigma->0) = -91.33306595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.8915205E-02 (-0.4504475E-02)
number of electron 50.0000082 magnetization
augmentation part 2.0617665 magnetization
Broyden mixing:
rms(total) = 0.30182E-01 rms(broyden)= 0.30170E-01
rms(prec ) = 0.53026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6617
2.5087 2.5087 0.9568 1.1672 1.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.78576029
-Hartree energ DENC = -3052.21974921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82200150
PAW double counting = 5968.54266056 -5907.15799878
entropy T*S EENTRO = 0.01441191
eigenvalues EBANDS = -572.74169952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31946207 eV
energy without entropy = -91.33387398 energy(sigma->0) = -91.32426604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.5062211E-02 (-0.1457559E-02)
number of electron 50.0000082 magnetization
augmentation part 2.0697566 magnetization
Broyden mixing:
rms(total) = 0.16174E-01 rms(broyden)= 0.16165E-01
rms(prec ) = 0.30731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6684
2.8218 1.9808 1.9808 0.9386 1.1443 1.1443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.78576029
-Hartree energ DENC = -3053.33339990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71208818
PAW double counting = 5880.15411243 -5818.71903316
entropy T*S EENTRO = 0.01441832
eigenvalues EBANDS = -571.57362164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32452428 eV
energy without entropy = -91.33894260 energy(sigma->0) = -91.32933038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2784251E-02 (-0.2762330E-03)
number of electron 50.0000082 magnetization
augmentation part 2.0697190 magnetization
Broyden mixing:
rms(total) = 0.11599E-01 rms(broyden)= 0.11599E-01
rms(prec ) = 0.19710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8568
3.9672 2.5610 2.1277 1.1684 1.1684 0.9399 1.0651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.78576029
-Hartree energ DENC = -3056.30438240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81634158
PAW double counting = 5904.13856471 -5842.70283852
entropy T*S EENTRO = 0.01439409
eigenvalues EBANDS = -568.71029948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32730853 eV
energy without entropy = -91.34170262 energy(sigma->0) = -91.33210656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3988752E-02 (-0.3209796E-03)
number of electron 50.0000082 magnetization
augmentation part 2.0653678 magnetization
Broyden mixing:
rms(total) = 0.63494E-02 rms(broyden)= 0.63426E-02
rms(prec ) = 0.10038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8074
4.2089 2.4097 2.3254 0.9780 1.1491 1.1491 1.1195 1.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.78576029
-Hartree energ DENC = -3058.41253929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85568213
PAW double counting = 5912.59555237 -5851.16480036
entropy T*S EENTRO = 0.01445712
eigenvalues EBANDS = -566.64056073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33129728 eV
energy without entropy = -91.34575440 energy(sigma->0) = -91.33611632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2885070E-02 (-0.8241866E-04)
number of electron 50.0000082 magnetization
augmentation part 2.0671193 magnetization
Broyden mixing:
rms(total) = 0.23372E-02 rms(broyden)= 0.23347E-02
rms(prec ) = 0.48286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0055
5.8592 2.7290 2.4331 1.7856 1.1145 1.1145 0.9312 1.0414 1.0414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.78576029
-Hartree energ DENC = -3058.47728122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83951805
PAW double counting = 5909.61082284 -5848.17633378
entropy T*S EENTRO = 0.01450473
eigenvalues EBANDS = -566.56632446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33418235 eV
energy without entropy = -91.34868708 energy(sigma->0) = -91.33901726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1940798E-02 (-0.2295561E-04)
number of electron 50.0000082 magnetization
augmentation part 2.0671946 magnetization
Broyden mixing:
rms(total) = 0.18864E-02 rms(broyden)= 0.18859E-02
rms(prec ) = 0.31636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9663
6.2076 2.7853 2.1627 2.1627 0.9578 0.9578 1.1516 1.1516 1.0629 1.0629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.78576029
-Hartree energ DENC = -3058.69458618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83924729
PAW double counting = 5910.01803586 -5848.58536659
entropy T*S EENTRO = 0.01451436
eigenvalues EBANDS = -566.34887936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33612315 eV
energy without entropy = -91.35063751 energy(sigma->0) = -91.34096127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.8404794E-03 (-0.9480911E-05)
number of electron 50.0000082 magnetization
augmentation part 2.0673638 magnetization
Broyden mixing:
rms(total) = 0.11001E-02 rms(broyden)= 0.10995E-02
rms(prec ) = 0.18920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0929
7.0784 3.4505 2.5852 2.0608 1.6420 0.9426 0.9426 1.1079 1.1079 1.0522
1.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.78576029
-Hartree energ DENC = -3058.60921971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83179146
PAW double counting = 5907.30177526 -5845.86788078
entropy T*S EENTRO = 0.01447889
eigenvalues EBANDS = -566.42882023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33696363 eV
energy without entropy = -91.35144252 energy(sigma->0) = -91.34178993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.5475813E-03 (-0.7205739E-05)
number of electron 50.0000082 magnetization
augmentation part 2.0669252 magnetization
Broyden mixing:
rms(total) = 0.10601E-02 rms(broyden)= 0.10596E-02
rms(prec ) = 0.14112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0114
7.1654 3.5135 2.5504 2.1677 1.6958 1.1306 1.1306 0.9932 0.9932 0.9486
0.9486 0.8994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.78576029
-Hartree energ DENC = -3058.66144338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83532605
PAW double counting = 5909.64922233 -5848.21622602
entropy T*S EENTRO = 0.01447554
eigenvalues EBANDS = -566.37977722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33751121 eV
energy without entropy = -91.35198676 energy(sigma->0) = -91.34233639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.8929131E-04 (-0.8998243E-06)
number of electron 50.0000082 magnetization
augmentation part 2.0670137 magnetization
Broyden mixing:
rms(total) = 0.45450E-03 rms(broyden)= 0.45437E-03
rms(prec ) = 0.67184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1165
7.5085 4.2062 2.5717 2.5717 1.8906 1.1571 1.1571 1.1794 1.1794 1.0809
1.0809 0.9655 0.9655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.78576029
-Hartree energ DENC = -3058.62956189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83355432
PAW double counting = 5908.24418510 -5846.81083735
entropy T*S EENTRO = 0.01448949
eigenvalues EBANDS = -566.41034166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33760050 eV
energy without entropy = -91.35208999 energy(sigma->0) = -91.34243033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 521
total energy-change (2. order) :-0.1245036E-03 (-0.3045664E-05)
number of electron 50.0000082 magnetization
augmentation part 2.0669672 magnetization
Broyden mixing:
rms(total) = 0.63591E-03 rms(broyden)= 0.63528E-03
rms(prec ) = 0.80821E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0442
7.6321 4.4370 2.5854 2.5854 1.8742 1.1140 1.1140 1.3139 1.1507 1.1507
0.9494 0.9494 0.8812 0.8812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.78576029
-Hartree energ DENC = -3058.61347329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83322276
PAW double counting = 5907.51239549 -5846.07916128
entropy T*S EENTRO = 0.01450061
eigenvalues EBANDS = -566.42612078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33772501 eV
energy without entropy = -91.35222561 energy(sigma->0) = -91.34255854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.5564361E-05 (-0.1712689E-06)
number of electron 50.0000082 magnetization
augmentation part 2.0669672 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.78576029
-Hartree energ DENC = -3058.61863973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83348256
PAW double counting = 5907.84435449 -5846.41113567
entropy T*S EENTRO = 0.01449375
eigenvalues EBANDS = -566.42119746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33773057 eV
energy without entropy = -91.35222432 energy(sigma->0) = -91.34256182
--------------------------------------------------------------------------------------------------------
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 -79.6713 2 -79.7313 3 -79.7112 4 -79.6953 5 -93.1036
6 -93.1611 7 -93.1503 8 -93.1743 9 -39.6410 10 -39.6229
11 -39.6662 12 -39.6113 13 -39.7460 14 -39.6870 15 -40.4261
16 -39.7349 17 -39.6822 18 -40.4341
E-fermi : -5.6939 XC(G=0): -2.5871 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3204 2.00000
2 -23.7896 2.00000
3 -23.7729 2.00000
4 -23.2250 2.00000
5 -14.3143 2.00000
6 -13.1733 2.00000
7 -12.9723 2.00000
8 -11.0767 2.00000
9 -10.2841 2.00000
10 -9.5986 2.00000
11 -9.2922 2.00000
12 -9.2216 2.00000
13 -9.1534 2.00000
14 -9.0733 2.00000
15 -8.7334 2.00000
16 -8.6357 2.00000
17 -8.2007 2.00000
18 -7.5768 2.00000
19 -7.4668 2.00000
20 -7.2343 2.00000
21 -7.0728 2.00000
22 -6.8133 2.00000
23 -6.1835 2.00291
24 -6.1538 2.00541
25 -5.8567 1.98717
26 0.1722 0.00000
27 0.3693 0.00000
28 0.5601 0.00000
29 0.5774 0.00000
30 0.7647 0.00000
31 1.3163 0.00000
32 1.3661 0.00000
33 1.5090 0.00000
34 1.5585 0.00000
35 1.8080 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3209 2.00000
2 -23.7902 2.00000
3 -23.7734 2.00000
4 -23.2255 2.00000
5 -14.3145 2.00000
6 -13.1735 2.00000
7 -12.9728 2.00000
8 -11.0773 2.00000
9 -10.2826 2.00000
10 -9.6000 2.00000
11 -9.2917 2.00000
12 -9.2239 2.00000
13 -9.1536 2.00000
14 -9.0739 2.00000
15 -8.7331 2.00000
16 -8.6364 2.00000
17 -8.2013 2.00000
18 -7.5775 2.00000
19 -7.4681 2.00000
20 -7.2350 2.00000
21 -7.0733 2.00000
22 -6.8145 2.00000
23 -6.1841 2.00288
24 -6.1523 2.00558
25 -5.8625 2.00041
26 0.3179 0.00000
27 0.3416 0.00000
28 0.5368 0.00000
29 0.7321 0.00000
30 0.7532 0.00000
31 0.9373 0.00000
32 1.3917 0.00000
33 1.4954 0.00000
34 1.5879 0.00000
35 1.7677 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3208 2.00000
2 -23.7901 2.00000
3 -23.7735 2.00000
4 -23.2254 2.00000
5 -14.3139 2.00000
6 -13.1737 2.00000
7 -12.9744 2.00000
8 -11.0756 2.00000
9 -10.2436 2.00000
10 -9.6070 2.00000
11 -9.4777 2.00000
12 -9.2297 2.00000
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band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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band No. band energies occupation
1 -24.3208 2.00000
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band No. band energies occupation
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band No. band energies occupation
1 -24.3205 2.00000
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3 -23.7730 2.00000
4 -23.2250 2.00000
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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
13.678 -16.759 -0.039 -0.022 0.002 0.049 0.028 -0.003
-16.759 20.564 0.049 0.028 -0.003 -0.062 -0.036 0.004
-0.039 0.049 -10.242 0.010 -0.036 12.651 -0.013 0.049
-0.022 0.028 0.010 -10.245 0.061 -0.013 12.655 -0.082
0.002 -0.003 -0.036 0.061 -10.346 0.049 -0.082 12.790
0.049 -0.062 12.651 -0.013 0.049 -15.545 0.018 -0.066
0.028 -0.036 -0.013 12.655 -0.082 0.018 -15.551 0.110
-0.003 0.004 0.049 -0.082 12.790 -0.066 0.110 -15.732
total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.137 0.077 -0.011 0.056 0.031 -0.004
0.576 0.140 0.127 0.071 -0.007 0.025 0.014 -0.002
0.137 0.127 2.260 -0.023 0.071 0.276 -0.014 0.050
0.077 0.071 -0.023 2.289 -0.117 -0.014 0.285 -0.083
-0.011 -0.007 0.071 -0.117 2.477 0.050 -0.083 0.420
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0.031 0.014 -0.014 0.285 -0.083 -0.004 0.041 -0.023
-0.004 -0.002 0.050 -0.083 0.420 0.014 -0.023 0.080
------------------------ 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 236.63456 1293.71034 -439.56124 -87.06050 -86.70254 -686.03452
Hartree 912.93768 1727.21745 418.48191 -61.76073 -54.27629 -446.20215
E(xc) -204.56156 -203.91536 -204.92758 -0.02668 -0.13855 -0.58826
Local -1727.28637 -3576.37000 -571.34503 148.03660 135.50021 1109.47441
n-local 14.86899 13.46355 15.42518 -0.00284 0.27012 0.66604
augment 7.59144 7.00306 8.08854 0.04447 0.12139 0.72453
Kinetic 749.28454 728.78688 763.09866 0.58227 5.29972 21.86349
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9976664 -2.5710210 -3.2064906 -0.1874162 0.0740477 -0.0964605
in kB -4.8027931 -4.1192315 -5.1373665 -0.3002739 0.1186375 -0.1545469
external PRESSURE = -4.6864637 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
-----------------------------------------------------------------------------------------------
-.365E+02 0.186E+03 0.638E+02 0.375E+02 -.202E+03 -.729E+02 -.704E+00 0.159E+02 0.894E+01 -.218E-03 -.454E-03 0.477E-03
-.160E+03 -.506E+02 0.106E+03 0.169E+03 0.536E+02 -.113E+03 -.840E+01 -.286E+01 0.674E+01 0.177E-03 0.239E-03 -.193E-03
0.907E+02 0.504E+02 -.183E+03 -.889E+02 -.548E+02 0.200E+03 -.184E+01 0.435E+01 -.171E+02 0.256E-03 -.275E-03 0.212E-02
0.116E+03 -.148E+03 0.565E+02 -.132E+03 0.156E+03 -.691E+02 0.160E+02 -.808E+01 0.126E+02 -.493E-03 0.320E-03 0.428E-03
0.112E+03 0.142E+03 -.253E+02 -.114E+03 -.144E+03 0.252E+02 0.227E+01 0.233E+01 0.154E+00 -.132E-02 0.159E-02 0.213E-02
-.167E+03 0.839E+02 0.429E+02 0.170E+03 -.852E+02 -.429E+02 -.319E+01 0.120E+01 0.969E-01 0.127E-02 -.674E-03 -.114E-03
0.104E+03 -.947E+02 -.133E+03 -.105E+03 0.965E+02 0.136E+03 0.119E+01 -.181E+01 -.224E+01 0.192E-03 -.199E-02 0.657E-03
-.709E+02 -.153E+03 0.775E+02 0.720E+02 0.156E+03 -.783E+02 -.116E+01 -.307E+01 0.913E+00 -.557E-03 0.147E-02 0.747E-05
0.866E+01 0.388E+02 -.345E+02 -.860E+01 -.411E+02 0.367E+02 -.355E-01 0.237E+01 -.216E+01 -.100E-03 -.834E-04 0.204E-03
0.442E+02 0.181E+02 0.271E+02 -.466E+02 -.184E+02 -.292E+02 0.238E+01 0.319E+00 0.207E+01 -.182E-03 0.783E-05 0.343E-04
-.286E+02 0.227E+02 0.418E+02 0.296E+02 -.239E+02 -.444E+02 -.111E+01 0.117E+01 0.274E+01 0.186E-03 -.152E-03 -.287E-03
-.441E+02 0.126E+02 -.285E+02 0.461E+02 -.129E+02 0.307E+02 -.207E+01 0.315E+00 -.234E+01 0.191E-03 -.149E-04 0.206E-03
0.501E+02 -.164E+02 -.129E+02 -.533E+02 0.170E+02 0.130E+02 0.315E+01 -.624E+00 -.497E-01 -.737E-04 -.666E-04 0.179E-03
-.986E+01 -.253E+02 -.483E+02 0.113E+02 0.265E+02 0.508E+02 -.151E+01 -.127E+01 -.248E+01 0.174E-04 0.990E-06 0.152E-03
0.290E+01 -.139E+02 0.182E+02 -.133E+01 0.177E+02 -.211E+02 -.159E+01 -.380E+01 0.286E+01 0.127E-03 0.192E-04 0.127E-04
0.100E+01 -.263E+02 0.482E+02 -.158E+01 0.274E+02 -.511E+02 0.581E+00 -.111E+01 0.297E+01 -.782E-05 0.209E-03 -.214E-03
-.343E+02 -.373E+02 -.163E+02 0.362E+02 0.392E+02 0.179E+02 -.184E+01 -.193E+01 -.170E+01 -.380E-04 0.225E-03 0.799E-04
0.180E+02 0.496E+01 -.893E+01 -.196E+02 -.876E+01 0.117E+02 0.161E+01 0.384E+01 -.285E+01 0.102E-03 -.403E-04 0.118E-03
-----------------------------------------------------------------------------------------------
-.369E+01 -.727E+01 -.915E+01 0.107E-13 0.551E-13 -.284E-13 0.368E+01 0.725E+01 0.916E+01 -.469E-03 0.343E-03 0.599E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74014 2.12148 4.94241 0.242684 0.005467 -0.136640
5.79402 4.52637 4.30946 0.063261 0.132836 -0.064244
3.19471 3.55552 6.62411 -0.041781 -0.009065 0.108207
3.58393 5.79634 5.17632 0.033245 0.069255 -0.006218
3.34611 2.14237 5.80212 -0.088760 -0.026470 0.032765
6.11072 2.93811 4.53101 -0.061551 -0.123581 0.079162
2.96038 5.17809 6.57092 0.070226 0.002580 -0.035074
5.04179 5.97902 4.42390 -0.050688 -0.153906 0.103155
3.36411 1.04413 6.80307 0.023783 0.025921 -0.013426
2.22504 1.99498 4.83517 -0.047031 -0.013391 0.004569
6.62883 2.38327 3.24777 -0.060547 -0.001802 0.094874
7.09657 2.79062 5.64299 -0.013585 0.025827 -0.077473
1.50533 5.47015 6.59231 -0.023858 0.031135 -0.029113
3.67082 5.77624 7.73462 -0.023610 -0.013034 0.020989
3.19510 9.10870 4.68235 -0.014323 -0.021390 0.006824
4.77816 6.49327 3.05793 0.001834 0.028578 -0.008379
5.90854 6.88954 5.22488 -0.021989 0.002466 -0.035298
2.95654 8.53698 5.10924 0.012690 0.038573 -0.044680
-----------------------------------------------------------------------------------
total drift: -0.015276 -0.027523 0.016794
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3377305695 eV
energy without entropy= -91.3522243206 energy(sigma->0) = -91.34256182
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.231 2.988 0.004 4.223
3 1.235 2.978 0.005 4.218
4 1.238 2.966 0.005 4.210
5 0.673 0.958 0.310 1.941
6 0.670 0.951 0.308 1.929
7 0.673 0.959 0.306 1.938
8 0.672 0.953 0.304 1.929
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 0.152
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.74 1.25 26.14
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): 148.513
User time (sec): 147.693
System time (sec): 0.820
Elapsed time (sec): 148.699
Maximum memory used (kb): 887064.
Average memory used (kb): N/A
Minor page faults: 155302
Major page faults: 0
Voluntary context switches: 4079