./iterations/neb0_image08_iter297_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 10:21:45
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 0.211 0.494- 5 1.64 6 1.65
2 0.578 0.452 0.431- 6 1.63 8 1.64
3 0.320 0.356 0.662- 7 1.64 5 1.64
4 0.358 0.580 0.517- 8 1.64 7 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 0.503 0.598 0.442- 16 1.49 17 1.49 2 1.64 4 1.64
9 0.337 0.105 0.682- 5 1.49
10 0.222 0.199 0.484- 5 1.49
11 0.663 0.239 0.324- 6 1.49
12 0.709 0.280 0.564- 6 1.49
13 0.150 0.546 0.660- 7 1.48
14 0.367 0.578 0.773- 7 1.49
15 0.320 0.909 0.467- 18 0.75
16 0.479 0.649 0.305- 8 1.49
17 0.590 0.689 0.522- 8 1.49
18 0.298 0.854 0.514- 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)
0.474050050 0.211334460 0.494218080
0.577892200 0.452413510 0.431350740
0.319982860 0.356159820 0.661746140
0.357659270 0.580247150 0.516558020
0.334727300 0.214064120 0.580483890
0.610819030 0.293925970 0.453002050
0.295670070 0.518065460 0.656527810
0.503317640 0.598074500 0.442299500
0.336886280 0.105043100 0.681782700
0.222421490 0.198586840 0.483887890
0.662837770 0.239158630 0.324307560
0.709487240 0.279508750 0.564241960
0.149907560 0.546166680 0.659756570
0.366586410 0.578163130 0.772695360
0.320012290 0.909214310 0.467340480
0.478863120 0.649288520 0.305044970
0.590467900 0.688842860 0.522159600
0.298497650 0.854259970 0.513654460
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)
0.47405005 0.21133446 0.49421808
0.57789220 0.45241351 0.43135074
0.31998286 0.35615982 0.66174614
0.35765927 0.58024715 0.51655802
0.33472730 0.21406412 0.58048389
0.61081903 0.29392597 0.45300205
0.29567007 0.51806546 0.65652781
0.50331764 0.59807450 0.44229950
0.33688628 0.10504310 0.68178270
0.22242149 0.19858684 0.48388789
0.66283777 0.23915863 0.32430756
0.70948724 0.27950875 0.56424196
0.14990756 0.54616668 0.65975657
0.36658641 0.57816313 0.77269536
0.32001229 0.90921431 0.46734048
0.47886312 0.64928852 0.30504497
0.59046790 0.68884286 0.52215960
0.29849765 0.85425997 0.51365446
position of ions in cartesian coordinates (Angst):
4.74050050 2.11334460 4.94218080
5.77892200 4.52413510 4.31350740
3.19982860 3.56159820 6.61746140
3.57659270 5.80247150 5.16558020
3.34727300 2.14064120 5.80483890
6.10819030 2.93925970 4.53002050
2.95670070 5.18065460 6.56527810
5.03317640 5.98074500 4.42299500
3.36886280 1.05043100 6.81782700
2.22421490 1.98586840 4.83887890
6.62837770 2.39158630 3.24307560
7.09487240 2.79508750 5.64241960
1.49907560 5.46166680 6.59756570
3.66586410 5.78163130 7.72695360
3.20012290 9.09214310 4.67340480
4.78863120 6.49288520 3.05044970
5.90467900 6.88842860 5.22159600
2.98497650 8.54259970 5.13654460
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3748032E+03 (-0.1428472E+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 = 1092.46233977
-Hartree energ DENC = -2883.49043874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10081156
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00149877
eigenvalues EBANDS = -266.99586072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.80316863 eV
energy without entropy = 374.80166986 energy(sigma->0) = 374.80266904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3711123E+03 (-0.3596631E+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 = 1092.46233977
-Hartree energ DENC = -2883.49043874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10081156
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00804564
eigenvalues EBANDS = -638.11466526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.69091096 eV
energy without entropy = 3.68286532 energy(sigma->0) = 3.68822908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1001932E+03 (-0.9985310E+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 = 1092.46233977
-Hartree energ DENC = -2883.49043874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10081156
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01379081
eigenvalues EBANDS = -738.31359871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.50227732 eV
energy without entropy = -96.51606813 energy(sigma->0) = -96.50687426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4733133E+01 (-0.4721961E+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 = 1092.46233977
-Hartree energ DENC = -2883.49043874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10081156
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01651598
eigenvalues EBANDS = -743.04945735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23541080 eV
energy without entropy = -101.25192678 energy(sigma->0) = -101.24091612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9336941E-01 (-0.9332975E-01)
number of electron 50.0000048 magnetization
augmentation part 2.7056967 magnetization
Broyden mixing:
rms(total) = 0.22734E+01 rms(broyden)= 0.22724E+01
rms(prec ) = 0.27763E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.46233977
-Hartree energ DENC = -2883.49043874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10081156
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01627701
eigenvalues EBANDS = -743.14258780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32878021 eV
energy without entropy = -101.34505722 energy(sigma->0) = -101.33420588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8684140E+01 (-0.3098555E+01)
number of electron 50.0000042 magnetization
augmentation part 2.1388705 magnetization
Broyden mixing:
rms(total) = 0.11909E+01 rms(broyden)= 0.11905E+01
rms(prec ) = 0.13228E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
1.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.46233977
-Hartree energ DENC = -2985.72785686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93535992
PAW double counting = 3160.13266742 -3098.53193491
entropy T*S EENTRO = 0.01762824
eigenvalues EBANDS = -637.56799475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64463997 eV
energy without entropy = -92.66226821 energy(sigma->0) = -92.65051605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8633850E+00 (-0.1712569E+00)
number of electron 50.0000041 magnetization
augmentation part 2.0519106 magnetization
Broyden mixing:
rms(total) = 0.47921E+00 rms(broyden)= 0.47915E+00
rms(prec ) = 0.58282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
1.1127 1.4361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.46233977
-Hartree energ DENC = -3012.34127140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.12176920
PAW double counting = 4884.25647930 -4822.78906834
entropy T*S EENTRO = 0.01552514
eigenvalues EBANDS = -612.14217980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78125494 eV
energy without entropy = -91.79678008 energy(sigma->0) = -91.78642998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3735206E+00 (-0.5295377E-01)
number of electron 50.0000040 magnetization
augmentation part 2.0703187 magnetization
Broyden mixing:
rms(total) = 0.16400E+00 rms(broyden)= 0.16399E+00
rms(prec ) = 0.22336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
2.1955 1.1120 1.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.46233977
-Hartree energ DENC = -3027.97701074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41702241
PAW double counting = 5649.54428929 -5588.09037253
entropy T*S EENTRO = 0.01397188
eigenvalues EBANDS = -597.41312561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40773433 eV
energy without entropy = -91.42170621 energy(sigma->0) = -91.41239163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8384779E-01 (-0.1305551E-01)
number of electron 50.0000040 magnetization
augmentation part 2.0724008 magnetization
Broyden mixing:
rms(total) = 0.42324E-01 rms(broyden)= 0.42303E-01
rms(prec ) = 0.85596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5910
2.4656 1.0950 1.0950 1.7085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.46233977
-Hartree energ DENC = -3043.83800511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42363151
PAW double counting = 5952.65842780 -5891.25874417
entropy T*S EENTRO = 0.01380944
eigenvalues EBANDS = -582.42049697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32388655 eV
energy without entropy = -91.33769599 energy(sigma->0) = -91.32848969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) : 0.8929699E-02 (-0.4547019E-02)
number of electron 50.0000040 magnetization
augmentation part 2.0620252 magnetization
Broyden mixing:
rms(total) = 0.30198E-01 rms(broyden)= 0.30187E-01
rms(prec ) = 0.52982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6609
2.5028 2.5028 0.9591 1.1698 1.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.46233977
-Hartree energ DENC = -3053.99883010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81879076
PAW double counting = 5964.02685901 -5902.64098514
entropy T*S EENTRO = 0.01412697
eigenvalues EBANDS = -572.63240931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31495685 eV
energy without entropy = -91.32908382 energy(sigma->0) = -91.31966584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.5077673E-02 (-0.1466163E-02)
number of electron 50.0000040 magnetization
augmentation part 2.0700819 magnetization
Broyden mixing:
rms(total) = 0.16102E-01 rms(broyden)= 0.16093E-01
rms(prec ) = 0.30825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6636
2.8208 2.0711 1.8511 0.9433 1.1477 1.1477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.46233977
-Hartree energ DENC = -3055.02952916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70709753
PAW double counting = 5877.24579077 -5815.80906532
entropy T*S EENTRO = 0.01413483
eigenvalues EBANDS = -571.54595413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32003452 eV
energy without entropy = -91.33416935 energy(sigma->0) = -91.32474613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2663986E-02 (-0.2781752E-03)
number of electron 50.0000040 magnetization
augmentation part 2.0698935 magnetization
Broyden mixing:
rms(total) = 0.11423E-01 rms(broyden)= 0.11422E-01
rms(prec ) = 0.19666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8611
4.0037 2.5702 2.1111 1.1674 1.1674 0.9446 1.0635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.46233977
-Hartree energ DENC = -3058.03821298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81263834
PAW double counting = 5900.10638404 -5838.66968712
entropy T*S EENTRO = 0.01411699
eigenvalues EBANDS = -568.64542874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32269851 eV
energy without entropy = -91.33681550 energy(sigma->0) = -91.32740417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.4047807E-02 (-0.3196850E-03)
number of electron 50.0000040 magnetization
augmentation part 2.0656331 magnetization
Broyden mixing:
rms(total) = 0.63391E-02 rms(broyden)= 0.63324E-02
rms(prec ) = 0.10043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7931
4.1847 2.4731 2.2415 1.1475 1.0186 1.0527 1.1135 1.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.46233977
-Hartree energ DENC = -3060.15279755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85059364
PAW double counting = 5907.66372904 -5846.23156199
entropy T*S EENTRO = 0.01417818
eigenvalues EBANDS = -566.56837859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32674631 eV
energy without entropy = -91.34092449 energy(sigma->0) = -91.33147237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2961654E-02 (-0.8819857E-04)
number of electron 50.0000040 magnetization
augmentation part 2.0675022 magnetization
Broyden mixing:
rms(total) = 0.24967E-02 rms(broyden)= 0.24941E-02
rms(prec ) = 0.49651E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9926
5.8037 2.7195 2.4143 1.7512 0.9353 1.0468 1.0468 1.1079 1.1079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.46233977
-Hartree energ DENC = -3060.19884025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83389197
PAW double counting = 5905.06470087 -5843.62873694
entropy T*S EENTRO = 0.01423147
eigenvalues EBANDS = -566.51244604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32970797 eV
energy without entropy = -91.34393943 energy(sigma->0) = -91.33445179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1875815E-02 (-0.2300627E-04)
number of electron 50.0000040 magnetization
augmentation part 2.0674753 magnetization
Broyden mixing:
rms(total) = 0.20197E-02 rms(broyden)= 0.20192E-02
rms(prec ) = 0.33157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9678
6.1870 2.7761 2.1736 2.1736 0.9666 0.9666 1.1581 1.1581 1.0591 1.0591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.46233977
-Hartree energ DENC = -3060.44305910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83517737
PAW double counting = 5906.10014681 -5844.66626224
entropy T*S EENTRO = 0.01424168
eigenvalues EBANDS = -566.26931926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33158378 eV
energy without entropy = -91.34582546 energy(sigma->0) = -91.33633101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.8889762E-03 (-0.1077730E-04)
number of electron 50.0000040 magnetization
augmentation part 2.0676690 magnetization
Broyden mixing:
rms(total) = 0.12267E-02 rms(broyden)= 0.12260E-02
rms(prec ) = 0.19999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0883
7.0534 3.4421 2.5777 2.0559 1.6363 0.9484 0.9484 1.1164 1.1164 1.0382
1.0382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.46233977
-Hartree energ DENC = -3060.35831685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82732950
PAW double counting = 5903.31916998 -5841.88393748
entropy T*S EENTRO = 0.01420612
eigenvalues EBANDS = -566.34841499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33247276 eV
energy without entropy = -91.34667888 energy(sigma->0) = -91.33720813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.5274669E-03 (-0.7700935E-05)
number of electron 50.0000040 magnetization
augmentation part 2.0671521 magnetization
Broyden mixing:
rms(total) = 0.11279E-02 rms(broyden)= 0.11273E-02
rms(prec ) = 0.14938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0097
7.1338 3.4940 2.5465 2.1828 1.6707 1.0010 1.0010 1.1330 1.1330 0.9554
0.9554 0.9095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.46233977
-Hartree energ DENC = -3060.41534742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83123216
PAW double counting = 5905.69800937 -5844.26382750
entropy T*S EENTRO = 0.01420397
eigenvalues EBANDS = -566.29476177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33300023 eV
energy without entropy = -91.34720419 energy(sigma->0) = -91.33773488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.9911487E-04 (-0.1143011E-05)
number of electron 50.0000040 magnetization
augmentation part 2.0672469 magnetization
Broyden mixing:
rms(total) = 0.42691E-03 rms(broyden)= 0.42673E-03
rms(prec ) = 0.64449E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1032
7.4730 4.1363 2.5311 2.5311 1.8863 1.1454 1.1454 1.1716 1.1716 1.1160
1.1160 0.9586 0.9586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.46233977
-Hartree energ DENC = -3060.37953759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82923501
PAW double counting = 5904.11721760 -5842.68264844
entropy T*S EENTRO = 0.01421909
eigenvalues EBANDS = -566.32907598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33309934 eV
energy without entropy = -91.34731843 energy(sigma->0) = -91.33783904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 532
total energy-change (2. order) :-0.1224069E-03 (-0.3136122E-05)
number of electron 50.0000040 magnetization
augmentation part 2.0672258 magnetization
Broyden mixing:
rms(total) = 0.70074E-03 rms(broyden)= 0.70010E-03
rms(prec ) = 0.88917E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0424
7.6297 4.4190 2.5708 2.5708 1.8854 1.1104 1.1104 1.3248 1.1476 1.1476
0.9619 0.9619 0.8952 0.8588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.46233977
-Hartree energ DENC = -3060.36292000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82893115
PAW double counting = 5903.40369386 -5841.96921870
entropy T*S EENTRO = 0.01422975
eigenvalues EBANDS = -566.34542877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33322175 eV
energy without entropy = -91.34745150 energy(sigma->0) = -91.33796500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.7128378E-05 (-0.1822006E-06)
number of electron 50.0000040 magnetization
augmentation part 2.0672258 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.46233977
-Hartree energ DENC = -3060.36896827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82926208
PAW double counting = 5903.75183433 -5842.31739618
entropy T*S EENTRO = 0.01422241
eigenvalues EBANDS = -566.33967421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33322888 eV
energy without entropy = -91.34745128 energy(sigma->0) = -91.33796968
--------------------------------------------------------------------------------------------------------
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 -79.6542 2 -79.7171 3 -79.7196 4 -79.7094 5 -93.1144
6 -93.1570 7 -93.1662 8 -93.1563 9 -39.6352 10 -39.6266
11 -39.6616 12 -39.6072 13 -39.7575 14 -39.7026 15 -40.4416
16 -39.7059 17 -39.6683 18 -40.4512
E-fermi : -5.6892 XC(G=0): -2.5868 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3221 2.00000
2 -23.7877 2.00000
3 -23.7710 2.00000
4 -23.2213 2.00000
5 -14.3101 2.00000
6 -13.1801 2.00000
7 -12.9592 2.00000
8 -11.0719 2.00000
9 -10.2868 2.00000
10 -9.5990 2.00000
11 -9.3005 2.00000
12 -9.2203 2.00000
13 -9.1525 2.00000
14 -9.0780 2.00000
15 -8.7296 2.00000
16 -8.6314 2.00000
17 -8.2003 2.00000
18 -7.5823 2.00000
19 -7.4524 2.00000
20 -7.2346 2.00000
21 -7.0628 2.00000
22 -6.8085 2.00000
23 -6.1888 2.00234
24 -6.1515 2.00515
25 -5.8524 1.98818
26 0.1722 0.00000
27 0.3687 0.00000
28 0.5549 0.00000
29 0.5865 0.00000
30 0.7617 0.00000
31 1.3147 0.00000
32 1.3611 0.00000
33 1.5095 0.00000
34 1.5588 0.00000
35 1.8053 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3225 2.00000
2 -23.7882 2.00000
3 -23.7715 2.00000
4 -23.2218 2.00000
5 -14.3102 2.00000
6 -13.1804 2.00000
7 -12.9597 2.00000
8 -11.0725 2.00000
9 -10.2853 2.00000
10 -9.6004 2.00000
11 -9.2999 2.00000
12 -9.2228 2.00000
13 -9.1527 2.00000
14 -9.0785 2.00000
15 -8.7292 2.00000
16 -8.6321 2.00000
17 -8.2009 2.00000
18 -7.5830 2.00000
19 -7.4537 2.00000
20 -7.2353 2.00000
21 -7.0634 2.00000
22 -6.8097 2.00000
23 -6.1887 2.00234
24 -6.1506 2.00524
25 -5.8580 2.00108
26 0.3212 0.00000
27 0.3406 0.00000
28 0.5432 0.00000
29 0.7312 0.00000
30 0.7480 0.00000
31 0.9293 0.00000
32 1.3913 0.00000
33 1.4992 0.00000
34 1.5798 0.00000
35 1.7659 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3225 2.00000
2 -23.7882 2.00000
3 -23.7715 2.00000
4 -23.2217 2.00000
5 -14.3097 2.00000
6 -13.1806 2.00000
7 -12.9613 2.00000
8 -11.0707 2.00000
9 -10.2458 2.00000
10 -9.6096 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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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.675 -16.755 -0.039 -0.022 0.003 0.049 0.028 -0.003
-16.755 20.559 0.050 0.028 -0.003 -0.063 -0.036 0.004
-0.039 0.050 -10.239 0.010 -0.036 12.647 -0.013 0.048
-0.022 0.028 0.010 -10.242 0.061 -0.013 12.651 -0.082
0.003 -0.003 -0.036 0.061 -10.342 0.048 -0.082 12.784
0.049 -0.063 12.647 -0.013 0.048 -15.540 0.018 -0.065
0.028 -0.036 -0.013 12.651 -0.082 0.018 -15.545 0.110
-0.003 0.004 0.048 -0.082 12.784 -0.065 0.110 -15.724
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.139 0.078 -0.013 0.056 0.031 -0.005
0.574 0.140 0.128 0.072 -0.008 0.026 0.014 -0.002
0.139 0.128 2.259 -0.022 0.070 0.276 -0.014 0.050
0.078 0.072 -0.022 2.287 -0.116 -0.014 0.284 -0.083
-0.013 -0.008 0.070 -0.116 2.473 0.050 -0.083 0.419
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0.031 0.014 -0.014 0.284 -0.083 -0.004 0.041 -0.023
-0.005 -0.002 0.050 -0.083 0.419 0.014 -0.023 0.079
------------------------ 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 232.92406 1299.65082 -440.11464 -91.48339 -88.65098 -684.99123
Hartree 909.80914 1732.41323 418.16695 -64.15994 -55.52744 -445.58426
E(xc) -204.56384 -203.91061 -204.90566 -0.03901 -0.14558 -0.58178
Local -1720.59397 -3587.62102 -570.14393 154.43277 138.50939 1107.98196
n-local 14.92595 13.39841 15.28771 0.08092 0.31719 0.55368
augment 7.59308 7.01155 8.09399 0.04571 0.12275 0.72662
Kinetic 749.42119 729.02595 762.64078 0.87314 5.48690 21.80819
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9513347 -2.4986247 -3.4417361 -0.2497975 0.1122207 -0.0868127
in kB -4.7285615 -4.0032399 -5.5142716 -0.4002199 0.1797974 -0.1390894
external PRESSURE = -4.7486910 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
-----------------------------------------------------------------------------------------------
-.370E+02 0.187E+03 0.637E+02 0.380E+02 -.203E+03 -.729E+02 -.813E+00 0.161E+02 0.899E+01 -.143E-03 -.225E-03 0.575E-03
-.160E+03 -.502E+02 0.106E+03 0.168E+03 0.532E+02 -.112E+03 -.795E+01 -.284E+01 0.658E+01 0.193E-03 0.212E-03 -.177E-03
0.899E+02 0.503E+02 -.182E+03 -.878E+02 -.547E+02 0.199E+03 -.213E+01 0.433E+01 -.169E+02 0.292E-03 -.234E-03 0.211E-02
0.119E+03 -.148E+03 0.570E+02 -.135E+03 0.156E+03 -.694E+02 0.163E+02 -.805E+01 0.126E+02 -.298E-03 0.247E-03 0.510E-03
0.112E+03 0.141E+03 -.264E+02 -.115E+03 -.144E+03 0.262E+02 0.221E+01 0.235E+01 0.172E+00 -.159E-02 0.168E-02 0.231E-02
-.167E+03 0.839E+02 0.432E+02 0.170E+03 -.851E+02 -.432E+02 -.322E+01 0.103E+01 0.107E+00 0.152E-02 -.382E-03 -.214E-03
0.104E+03 -.952E+02 -.133E+03 -.105E+03 0.969E+02 0.135E+03 0.123E+01 -.159E+01 -.250E+01 0.170E-03 -.211E-02 0.805E-03
-.721E+02 -.154E+03 0.780E+02 0.733E+02 0.156E+03 -.788E+02 -.100E+01 -.300E+01 0.745E+00 -.339E-03 0.138E-02 -.635E-04
0.855E+01 0.385E+02 -.348E+02 -.849E+01 -.408E+02 0.370E+02 -.456E-01 0.234E+01 -.217E+01 -.112E-03 -.665E-04 0.203E-03
0.442E+02 0.182E+02 0.269E+02 -.466E+02 -.185E+02 -.289E+02 0.237E+01 0.334E+00 0.206E+01 -.188E-03 0.110E-04 0.523E-04
-.286E+02 0.224E+02 0.419E+02 0.297E+02 -.236E+02 -.445E+02 -.111E+01 0.115E+01 0.274E+01 0.194E-03 -.126E-03 -.281E-03
-.441E+02 0.125E+02 -.284E+02 0.462E+02 -.128E+02 0.307E+02 -.206E+01 0.307E+00 -.234E+01 0.183E-03 0.366E-05 0.184E-03
0.501E+02 -.161E+02 -.132E+02 -.532E+02 0.167E+02 0.132E+02 0.315E+01 -.596E+00 -.793E-01 -.593E-04 -.812E-04 0.194E-03
-.979E+01 -.253E+02 -.483E+02 0.113E+02 0.266E+02 0.508E+02 -.151E+01 -.128E+01 -.249E+01 0.685E-05 -.146E-04 0.145E-03
0.350E+01 -.138E+02 0.193E+02 -.205E+01 0.176E+02 -.225E+02 -.144E+01 -.369E+01 0.314E+01 0.120E-03 0.961E-05 0.125E-04
0.500E+00 -.262E+02 0.482E+02 -.105E+01 0.273E+02 -.512E+02 0.530E+00 -.110E+01 0.297E+01 0.146E-04 0.199E-03 -.204E-03
-.345E+02 -.372E+02 -.162E+02 0.363E+02 0.392E+02 0.179E+02 -.185E+01 -.192E+01 -.169E+01 -.375E-04 0.204E-03 0.635E-04
0.172E+02 0.436E+01 -.103E+02 -.187E+02 -.810E+01 0.134E+02 0.146E+01 0.372E+01 -.312E+01 0.106E-03 -.222E-04 0.111E-03
-----------------------------------------------------------------------------------------------
-.408E+01 -.764E+01 -.878E+01 0.853E-13 -.568E-13 -.533E-14 0.408E+01 0.762E+01 0.878E+01 0.307E-04 0.679E-03 0.634E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74050 2.11334 4.94218 0.259952 0.026063 -0.135262
5.77892 4.52414 4.31351 0.079957 0.147949 -0.065717
3.19983 3.56160 6.61746 -0.036361 -0.093514 0.082570
3.57659 5.80247 5.16558 -0.155715 0.030356 0.156645
3.34727 2.14064 5.80484 -0.063074 -0.022150 0.041137
6.10819 2.93926 4.53002 -0.105188 -0.165102 0.091748
2.95670 5.18065 6.56528 0.078648 0.055594 -0.105241
5.03318 5.98075 4.42299 0.108218 -0.137900 -0.028389
3.36886 1.05043 6.81783 0.015074 0.051903 -0.044443
2.22421 1.98587 4.83888 -0.030258 -0.008594 0.032415
6.62838 2.39159 3.24308 -0.068168 -0.003525 0.117410
7.09487 2.79509 5.64242 -0.016195 0.021913 -0.087868
1.49908 5.46167 6.59757 -0.010680 0.043596 -0.052860
3.66586 5.78163 7.72695 -0.007927 0.002119 0.025187
3.20012 9.09214 4.67340 0.006927 0.036639 -0.034199
4.78863 6.49289 3.05045 -0.016483 0.021645 0.026880
5.90468 6.88843 5.22160 -0.028306 0.005690 -0.017662
2.98498 8.54260 5.13654 -0.010423 -0.012680 -0.002351
-----------------------------------------------------------------------------------
total drift: -0.005240 -0.017844 0.007582
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3332288755 eV
energy without entropy= -91.3474512824 energy(sigma->0) = -91.33796968
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.215
2 1.231 2.988 0.004 4.224
3 1.235 2.978 0.005 4.218
4 1.239 2.967 0.005 4.210
5 0.672 0.956 0.308 1.936
6 0.670 0.950 0.307 1.927
7 0.673 0.958 0.305 1.936
8 0.672 0.955 0.307 1.934
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.151 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 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.74 1.25 26.14
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 148.841
User time (sec): 148.069
System time (sec): 0.772
Elapsed time (sec): 149.346
Maximum memory used (kb): 889304.
Average memory used (kb): N/A
Minor page faults: 157979
Major page faults: 0
Voluntary context switches: 4059