./iterations/neb0_image08_iter62_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 2024.09.29 23:22:12
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.216 0.488- 5 1.64 6 1.65
2 0.556 0.458 0.402- 6 1.64 8 1.64
3 0.332 0.355 0.674- 7 1.64 5 1.65
4 0.366 0.587 0.544- 7 1.64 8 1.65
5 0.334 0.221 0.578- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.602 0.307 0.444- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.298 0.516 0.675- 13 1.48 14 1.48 4 1.64 3 1.64
8 0.503 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.332 0.102 0.667- 5 1.49
10 0.217 0.224 0.486- 5 1.49
11 0.663 0.243 0.324- 6 1.48
12 0.697 0.318 0.558- 6 1.49
13 0.151 0.538 0.665- 7 1.48
14 0.355 0.574 0.799- 7 1.48
15 0.333 0.836 0.416- 18 0.75
16 0.475 0.683 0.332- 8 1.48
17 0.606 0.670 0.540- 8 1.49
18 0.319 0.818 0.487- 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)
0.471673640 0.215878000 0.487858460
0.556133000 0.458473220 0.401885580
0.331595150 0.355134300 0.674013190
0.366327980 0.587127870 0.543844190
0.334323210 0.221078480 0.577967860
0.601771130 0.306756950 0.443689020
0.297795460 0.515823600 0.674840670
0.503081020 0.604619610 0.454045980
0.331883910 0.102309810 0.667126400
0.217098280 0.224457960 0.485707750
0.662584040 0.243156360 0.324335080
0.696713370 0.318271850 0.557867100
0.151301220 0.537746850 0.665296010
0.355007700 0.573906150 0.798887770
0.333139690 0.836019650 0.415583320
0.474654880 0.683190370 0.331880350
0.605736800 0.670457020 0.539614050
0.319265640 0.818109910 0.486615230
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)
0.47167364 0.21587800 0.48785846
0.55613300 0.45847322 0.40188558
0.33159515 0.35513430 0.67401319
0.36632798 0.58712787 0.54384419
0.33432321 0.22107848 0.57796786
0.60177113 0.30675695 0.44368902
0.29779546 0.51582360 0.67484067
0.50308102 0.60461961 0.45404598
0.33188391 0.10230981 0.66712640
0.21709828 0.22445796 0.48570775
0.66258404 0.24315636 0.32433508
0.69671337 0.31827185 0.55786710
0.15130122 0.53774685 0.66529601
0.35500770 0.57390615 0.79888777
0.33313969 0.83601965 0.41558332
0.47465488 0.68319037 0.33188035
0.60573680 0.67045702 0.53961405
0.31926564 0.81810991 0.48661523
position of ions in cartesian coordinates (Angst):
4.71673640 2.15878000 4.87858460
5.56133000 4.58473220 4.01885580
3.31595150 3.55134300 6.74013190
3.66327980 5.87127870 5.43844190
3.34323210 2.21078480 5.77967860
6.01771130 3.06756950 4.43689020
2.97795460 5.15823600 6.74840670
5.03081020 6.04619610 4.54045980
3.31883910 1.02309810 6.67126400
2.17098280 2.24457960 4.85707750
6.62584040 2.43156360 3.24335080
6.96713370 3.18271850 5.57867100
1.51301220 5.37746850 6.65296010
3.55007700 5.73906150 7.98887770
3.33139690 8.36019650 4.15583320
4.74654880 6.83190370 3.31880350
6.05736800 6.70457020 5.39614050
3.19265640 8.18109910 4.86615230
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 4061 (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) : 0.3764727E+03 (-0.1428305E+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 = 1103.94234527
-Hartree energ DENC = -2894.24553565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25293713
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00629122
eigenvalues EBANDS = -266.20814756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.47270839 eV
energy without entropy = 376.46641717 energy(sigma->0) = 376.47061132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3726326E+03 (-0.3589532E+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 = 1103.94234527
-Hartree energ DENC = -2894.24553565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25293713
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00503946
eigenvalues EBANDS = -638.83949914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.84010505 eV
energy without entropy = 3.83506559 energy(sigma->0) = 3.83842523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1006257E+03 (-0.1002960E+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 = 1103.94234527
-Hartree energ DENC = -2894.24553565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25293713
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01530915
eigenvalues EBANDS = -739.47543569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.78556181 eV
energy without entropy = -96.80087096 energy(sigma->0) = -96.79066486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4342668E+01 (-0.4332835E+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 = 1103.94234527
-Hartree energ DENC = -2894.24553565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25293713
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02023322
eigenvalues EBANDS = -743.82302765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.12822970 eV
energy without entropy = -101.14846292 energy(sigma->0) = -101.13497410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8483668E-01 (-0.8479967E-01)
number of electron 49.9999875 magnetization
augmentation part 2.6978974 magnetization
Broyden mixing:
rms(total) = 0.22740E+01 rms(broyden)= 0.22731E+01
rms(prec ) = 0.27761E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.94234527
-Hartree energ DENC = -2894.24553565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25293713
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01981732
eigenvalues EBANDS = -743.90744843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21306638 eV
energy without entropy = -101.23288370 energy(sigma->0) = -101.21967215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8639904E+01 (-0.3082617E+01)
number of electron 49.9999892 magnetization
augmentation part 2.1303282 magnetization
Broyden mixing:
rms(total) = 0.11925E+01 rms(broyden)= 0.11922E+01
rms(prec ) = 0.13253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1931
1.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.94234527
-Hartree energ DENC = -2996.20952224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.05652880
PAW double counting = 3162.70031213 -3101.09120865
entropy T*S EENTRO = 0.01827782
eigenvalues EBANDS = -638.62504659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57316228 eV
energy without entropy = -92.59144010 energy(sigma->0) = -92.57925489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8750343E+00 (-0.1685623E+00)
number of electron 49.9999893 magnetization
augmentation part 2.0440061 magnetization
Broyden mixing:
rms(total) = 0.48122E+00 rms(broyden)= 0.48115E+00
rms(prec ) = 0.58597E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2784
1.1108 1.4459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.94234527
-Hartree energ DENC = -3022.95065058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23397135
PAW double counting = 4892.49101845 -4831.00974166
entropy T*S EENTRO = 0.01601994
eigenvalues EBANDS = -613.05624192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69812796 eV
energy without entropy = -91.71414790 energy(sigma->0) = -91.70346794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3810669E+00 (-0.5587889E-01)
number of electron 49.9999893 magnetization
augmentation part 2.0632178 magnetization
Broyden mixing:
rms(total) = 0.16275E+00 rms(broyden)= 0.16273E+00
rms(prec ) = 0.22281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4706
2.1898 1.1110 1.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.94234527
-Hartree energ DENC = -3038.85515890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53702364
PAW double counting = 5667.49952602 -5606.02997364
entropy T*S EENTRO = 0.01458133
eigenvalues EBANDS = -598.06055594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31706103 eV
energy without entropy = -91.33164236 energy(sigma->0) = -91.32192147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8412762E-01 (-0.1295118E-01)
number of electron 49.9999893 magnetization
augmentation part 2.0653496 magnetization
Broyden mixing:
rms(total) = 0.42717E-01 rms(broyden)= 0.42694E-01
rms(prec ) = 0.87017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5979
2.4736 1.0959 1.0959 1.7260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.94234527
-Hartree energ DENC = -3054.75618412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53355566
PAW double counting = 5970.71881811 -5909.30297138
entropy T*S EENTRO = 0.01452184
eigenvalues EBANDS = -583.01816999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23293341 eV
energy without entropy = -91.24745525 energy(sigma->0) = -91.23777403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9626731E-02 (-0.4826704E-02)
number of electron 49.9999894 magnetization
augmentation part 2.0544232 magnetization
Broyden mixing:
rms(total) = 0.31159E-01 rms(broyden)= 0.31146E-01
rms(prec ) = 0.54146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6574
2.5109 2.5109 0.9482 1.1586 1.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.94234527
-Hartree energ DENC = -3065.23465386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94302957
PAW double counting = 5985.27473330 -5923.87433348
entropy T*S EENTRO = 0.01484880
eigenvalues EBANDS = -572.92442748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22330668 eV
energy without entropy = -91.23815548 energy(sigma->0) = -91.22825628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4999909E-02 (-0.1539522E-02)
number of electron 49.9999893 magnetization
augmentation part 2.0626953 magnetization
Broyden mixing:
rms(total) = 0.16950E-01 rms(broyden)= 0.16942E-01
rms(prec ) = 0.31365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6849
2.8383 2.0220 2.0220 0.9375 1.1447 1.1447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.94234527
-Hartree energ DENC = -3066.30667685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82523532
PAW double counting = 5889.90043543 -5828.44863106
entropy T*S EENTRO = 0.01478325
eigenvalues EBANDS = -571.79094914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22830659 eV
energy without entropy = -91.24308984 energy(sigma->0) = -91.23323434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.2802984E-02 (-0.3297809E-03)
number of electron 49.9999893 magnetization
augmentation part 2.0633545 magnetization
Broyden mixing:
rms(total) = 0.13581E-01 rms(broyden)= 0.13580E-01
rms(prec ) = 0.21312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8093
3.7354 2.6100 1.9825 0.9641 1.0651 1.1539 1.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.94234527
-Hartree energ DENC = -3069.31380540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92795971
PAW double counting = 5914.59068529 -5853.13636479
entropy T*S EENTRO = 0.01474198
eigenvalues EBANDS = -568.89182283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23110958 eV
energy without entropy = -91.24585155 energy(sigma->0) = -91.23602357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.3996815E-02 (-0.2701396E-03)
number of electron 49.9999893 magnetization
augmentation part 2.0590130 magnetization
Broyden mixing:
rms(total) = 0.52424E-02 rms(broyden)= 0.52349E-02
rms(prec ) = 0.92950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8515
4.4483 2.5439 2.2056 1.3660 0.9848 0.9848 1.1394 1.1394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.94234527
-Hartree energ DENC = -3071.11460335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95779177
PAW double counting = 5922.19973820 -5860.75085352
entropy T*S EENTRO = 0.01481363
eigenvalues EBANDS = -567.11948959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23510639 eV
energy without entropy = -91.24992002 energy(sigma->0) = -91.24004427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2940062E-02 (-0.4882743E-04)
number of electron 49.9999893 magnetization
augmentation part 2.0590813 magnetization
Broyden mixing:
rms(total) = 0.40009E-02 rms(broyden)= 0.40000E-02
rms(prec ) = 0.61196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9930
5.8178 2.7352 2.4500 1.6846 0.9168 1.0739 1.0739 1.0922 1.0922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.94234527
-Hartree energ DENC = -3071.64506100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96416444
PAW double counting = 5927.31596532 -5865.86689479
entropy T*S EENTRO = 0.01483848
eigenvalues EBANDS = -566.59855536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23804645 eV
energy without entropy = -91.25288493 energy(sigma->0) = -91.24299261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 581
total energy-change (2. order) :-0.2217558E-02 (-0.1942494E-04)
number of electron 49.9999893 magnetization
augmentation part 2.0591101 magnetization
Broyden mixing:
rms(total) = 0.30828E-02 rms(broyden)= 0.30827E-02
rms(prec ) = 0.42526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0306
6.4309 2.8139 2.3157 2.1697 1.1627 1.1627 0.9476 0.9832 1.1598 1.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.94234527
-Hartree energ DENC = -3071.84512976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96456397
PAW double counting = 5926.39413382 -5864.94643550
entropy T*S EENTRO = 0.01483180
eigenvalues EBANDS = -566.39972481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24026401 eV
energy without entropy = -91.25509582 energy(sigma->0) = -91.24520795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1127202E-02 (-0.3585376E-04)
number of electron 49.9999893 magnetization
augmentation part 2.0606337 magnetization
Broyden mixing:
rms(total) = 0.25511E-02 rms(broyden)= 0.25491E-02
rms(prec ) = 0.32637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0137
6.8360 3.1531 2.5312 2.0318 1.1389 1.1389 0.9277 0.9277 1.1545 1.1557
1.1557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.94234527
-Hartree energ DENC = -3071.58406590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94597762
PAW double counting = 5916.98225817 -5855.53103023
entropy T*S EENTRO = 0.01480425
eigenvalues EBANDS = -566.64683158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24139121 eV
energy without entropy = -91.25619546 energy(sigma->0) = -91.24632596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2179330E-03 (-0.3852077E-05)
number of electron 49.9999893 magnetization
augmentation part 2.0603377 magnetization
Broyden mixing:
rms(total) = 0.14546E-02 rms(broyden)= 0.14544E-02
rms(prec ) = 0.18597E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0908
7.2550 3.7550 2.6689 2.2093 1.7956 1.2362 1.2362 1.1384 1.1384 0.9104
0.9104 0.8354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.94234527
-Hartree energ DENC = -3071.64692199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94956465
PAW double counting = 5919.75104706 -5858.30098386
entropy T*S EENTRO = 0.01482439
eigenvalues EBANDS = -566.58663586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24160915 eV
energy without entropy = -91.25643354 energy(sigma->0) = -91.24655061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.2510482E-03 (-0.6680251E-05)
number of electron 49.9999893 magnetization
augmentation part 2.0598832 magnetization
Broyden mixing:
rms(total) = 0.88563E-03 rms(broyden)= 0.88485E-03
rms(prec ) = 0.11369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0351
7.4171 4.1490 2.5918 2.4396 1.8273 1.1288 1.1288 1.0505 1.0505 0.9286
0.9286 0.9078 0.9078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.94234527
-Hartree energ DENC = -3071.64576445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95031517
PAW double counting = 5921.02006341 -5859.57040163
entropy T*S EENTRO = 0.01483279
eigenvalues EBANDS = -566.58840195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24186019 eV
energy without entropy = -91.25669299 energy(sigma->0) = -91.24680446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2877744E-04 (-0.6779195E-06)
number of electron 49.9999893 magnetization
augmentation part 2.0599300 magnetization
Broyden mixing:
rms(total) = 0.39693E-03 rms(broyden)= 0.39677E-03
rms(prec ) = 0.51322E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0232
7.6007 4.2108 2.6293 2.4505 1.9007 1.1751 1.1751 1.1328 1.1328 0.9426
0.9713 0.9713 1.0159 1.0159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.94234527
-Hartree energ DENC = -3071.62340469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94919207
PAW double counting = 5920.63469799 -5859.18491706
entropy T*S EENTRO = 0.01482073
eigenvalues EBANDS = -566.60977447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24188897 eV
energy without entropy = -91.25670970 energy(sigma->0) = -91.24682922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.4035827E-04 (-0.1769022E-05)
number of electron 49.9999893 magnetization
augmentation part 2.0599372 magnetization
Broyden mixing:
rms(total) = 0.62403E-03 rms(broyden)= 0.62357E-03
rms(prec ) = 0.79502E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0147
7.7686 4.5616 2.6554 2.6554 1.7714 1.7714 0.9307 0.9307 1.1392 1.1392
1.1169 1.1169 0.9332 0.9332 0.7960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.94234527
-Hartree energ DENC = -3071.62291250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94940595
PAW double counting = 5920.90243661 -5859.45272902
entropy T*S EENTRO = 0.01481403
eigenvalues EBANDS = -566.61044086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24192933 eV
energy without entropy = -91.25674336 energy(sigma->0) = -91.24686734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1596056E-04 (-0.2765695E-06)
number of electron 49.9999893 magnetization
augmentation part 2.0599409 magnetization
Broyden mixing:
rms(total) = 0.47373E-03 rms(broyden)= 0.47371E-03
rms(prec ) = 0.59972E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9970
7.9192 4.7858 2.8056 2.5398 2.0166 2.0166 0.9475 0.9475 1.1506 1.1506
1.0912 1.0912 0.9388 0.9388 0.8062 0.8062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.94234527
-Hartree energ DENC = -3071.62400351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94941098
PAW double counting = 5921.25383513 -5859.80417846
entropy T*S EENTRO = 0.01481861
eigenvalues EBANDS = -566.60932450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24194529 eV
energy without entropy = -91.25676390 energy(sigma->0) = -91.24688483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.4928437E-05 (-0.2954496E-06)
number of electron 49.9999893 magnetization
augmentation part 2.0599409 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.94234527
-Hartree energ DENC = -3071.63097911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94981691
PAW double counting = 5921.57717172 -5860.12760649
entropy T*S EENTRO = 0.01482239
eigenvalues EBANDS = -566.60267210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24195022 eV
energy without entropy = -91.25677261 energy(sigma->0) = -91.24689102
--------------------------------------------------------------------------------------------------------
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 -79.6869 2 -79.6975 3 -79.7312 4 -79.7055 5 -93.1482
6 -93.1190 7 -93.1506 8 -93.1176 9 -39.6859 10 -39.6531
11 -39.7084 12 -39.6489 13 -39.7303 14 -39.7312 15 -40.3759
16 -39.6851 17 -39.6607 18 -40.3987
E-fermi : -5.7392 XC(G=0): -2.5795 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.760 20.565 0.057 0.029 -0.005 -0.072 -0.036 0.006
-0.045 0.057 -10.251 0.011 -0.037 12.663 -0.015 0.050
-0.022 0.029 0.011 -10.253 0.062 -0.015 12.666 -0.083
0.004 -0.005 -0.037 0.062 -10.343 0.050 -0.083 12.786
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total augmentation occupancy for first ion, spin component: 1
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0.157 0.147 2.268 -0.026 0.073 0.282 -0.016 0.051
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-0.006 -0.003 0.051 -0.085 0.408 0.014 -0.024 0.076
------------------------ 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 65.67552 1264.39934 -226.13464 -78.45944 -46.11161 -722.16010
Hartree 780.65219 1713.29647 577.68090 -58.22323 -35.62561 -469.59812
E(xc) -204.76146 -204.14284 -204.82053 -0.08802 -0.05971 -0.61651
Local -1427.39789 -3538.70226 -935.58383 135.57635 79.83101 1168.09875
n-local 15.21485 14.65658 15.12022 0.10756 0.38312 0.42258
augment 7.61767 6.96876 7.81613 0.02813 -0.01249 0.78360
Kinetic 752.93176 734.56561 755.50498 0.43174 1.16790 23.00248
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5343118 -1.4252857 -2.8837029 -0.6269006 -0.4274001 -0.0673214
in kB -4.0604170 -2.2835604 -4.6202035 -1.0044060 -0.6847707 -0.1078607
external PRESSURE = -3.6547269 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
-----------------------------------------------------------------------------------------------
-.361E+02 0.195E+03 0.661E+02 0.377E+02 -.213E+03 -.753E+02 -.152E+01 0.185E+02 0.921E+01 0.424E-04 0.316E-03 0.315E-03
-.117E+03 -.426E+02 0.170E+03 0.118E+03 0.438E+02 -.189E+03 -.136E+01 -.122E+01 0.189E+02 0.154E-03 0.173E-03 -.125E-03
0.660E+02 0.632E+02 -.192E+03 -.598E+02 -.689E+02 0.211E+03 -.613E+01 0.560E+01 -.183E+02 0.455E-04 -.648E-04 0.415E-03
0.977E+02 -.153E+03 0.130E+02 -.111E+03 0.163E+03 -.212E+02 0.132E+02 -.103E+02 0.811E+01 0.541E-03 -.212E-03 0.421E-03
0.118E+03 0.140E+03 -.173E+02 -.121E+03 -.142E+03 0.171E+02 0.257E+01 0.219E+01 0.180E+00 -.169E-03 0.478E-03 0.597E-03
-.171E+03 0.765E+02 0.393E+02 0.174E+03 -.769E+02 -.391E+02 -.337E+01 0.368E+00 -.137E+00 0.659E-04 0.454E-03 -.138E-03
0.111E+03 -.850E+02 -.138E+03 -.112E+03 0.865E+02 0.140E+03 0.159E+01 -.150E+01 -.206E+01 0.301E-04 -.794E-03 0.490E-03
-.806E+02 -.153E+03 0.566E+02 0.826E+02 0.156E+03 -.574E+02 -.200E+01 -.277E+01 0.791E+00 0.477E-03 -.264E-03 -.285E-03
0.106E+02 0.412E+02 -.300E+02 -.107E+02 -.437E+02 0.319E+02 0.489E-01 0.256E+01 -.193E+01 -.373E-04 -.650E-05 0.541E-04
0.462E+02 0.149E+02 0.264E+02 -.486E+02 -.149E+02 -.283E+02 0.247E+01 -.625E-01 0.195E+01 -.304E-04 0.159E-04 0.500E-04
-.315E+02 0.243E+02 0.392E+02 0.328E+02 -.257E+02 -.418E+02 -.132E+01 0.138E+01 0.261E+01 0.356E-04 0.673E-05 -.537E-04
-.459E+02 0.634E+01 -.293E+02 0.479E+02 -.618E+01 0.318E+02 -.201E+01 -.259E+00 -.241E+01 0.196E-04 0.381E-04 0.218E-04
0.517E+02 -.140E+02 -.105E+02 -.549E+02 0.145E+02 0.103E+02 0.316E+01 -.478E+00 0.213E+00 -.201E-04 -.616E-04 0.916E-04
-.598E+01 -.238E+02 -.490E+02 0.723E+01 0.251E+02 0.517E+02 -.124E+01 -.126E+01 -.268E+01 0.212E-05 -.339E-04 0.453E-04
0.745E+01 -.194E+02 0.308E+02 -.656E+01 0.209E+02 -.358E+02 -.930E+00 -.122E+01 0.490E+01 0.407E-04 0.489E-04 0.223E-04
-.195E+00 -.319E+02 0.436E+02 -.445E+00 0.336E+02 -.463E+02 0.606E+00 -.172E+01 0.269E+01 0.585E-04 0.284E-04 -.441E-04
-.401E+02 -.323E+02 -.198E+02 0.423E+02 0.336E+02 0.216E+02 -.216E+01 -.141E+01 -.181E+01 -.140E-05 -.860E-05 -.927E-05
0.170E+02 -.158E+02 -.134E+02 -.181E+02 0.146E+02 0.184E+02 0.992E+00 0.127E+01 -.490E+01 0.419E-04 0.871E-04 -.690E-05
-----------------------------------------------------------------------------------------------
-.264E+01 -.966E+01 -.153E+02 -.249E-13 0.409E-13 0.355E-14 0.264E+01 0.966E+01 0.153E+02 0.130E-02 0.203E-03 0.186E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71674 2.15878 4.87858 0.080032 0.065845 0.012791
5.56133 4.58473 4.01886 0.019176 0.025933 -0.061011
3.31595 3.55134 6.74013 -0.008648 -0.148232 0.046798
3.66328 5.87128 5.43844 0.024969 -0.004881 -0.082168
3.34323 2.21078 5.77968 -0.069470 -0.016228 0.044856
6.01771 3.06757 4.43689 -0.021028 -0.082138 0.033428
2.97795 5.15824 6.74841 0.031739 0.021857 -0.083619
5.03081 6.04620 4.54046 0.034199 -0.000960 0.004835
3.31884 1.02310 6.67126 0.005612 0.000850 -0.016623
2.17098 2.24458 4.85708 0.034084 -0.019296 0.015341
6.62584 2.43156 3.24335 0.012481 -0.035210 0.012239
6.96713 3.18272 5.57867 0.033636 -0.098220 0.028080
1.51301 5.37747 6.65296 -0.052550 -0.003081 0.007587
3.55008 5.73906 7.98888 0.010062 -0.016297 0.059535
3.33140 8.36020 4.15583 -0.035725 0.223641 -0.144777
4.74655 6.83190 3.31880 -0.034539 -0.016986 -0.004252
6.05737 6.70457 5.39614 0.060788 -0.017731 -0.014647
3.19266 8.18110 4.86615 -0.124818 0.121134 0.141606
-----------------------------------------------------------------------------------
total drift: 0.010425 0.005357 0.015811
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2419502192 eV
energy without entropy= -91.2567726132 energy(sigma->0) = -91.24689102
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.970 0.005 4.213
2 1.236 2.978 0.005 4.219
3 1.237 2.971 0.005 4.213
4 1.236 2.977 0.005 4.218
5 0.673 0.955 0.303 1.930
6 0.673 0.959 0.307 1.938
7 0.674 0.961 0.308 1.943
8 0.674 0.959 0.307 1.939
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.160
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.903
User time (sec): 157.127
System time (sec): 0.776
Elapsed time (sec): 158.077
Maximum memory used (kb): 897936.
Average memory used (kb): N/A
Minor page faults: 162075
Major page faults: 0
Voluntary context switches: 2078