./iterations/neb0_image05_iter257_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 08:30:00
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 0.471 0.261 0.490- 6 1.63 5 1.64
2 0.589 0.503 0.520- 6 1.65 8 1.65
3 0.258 0.365 0.622- 5 1.63 7 1.65
4 0.170 0.602 0.527- 18 0.97 7 1.65
5 0.325 0.231 0.558- 10 1.49 9 1.50 3 1.63 1 1.64
6 0.609 0.346 0.472- 12 1.48 11 1.49 1 1.63 2 1.65
7 0.236 0.525 0.657- 13 1.48 14 1.50 3 1.65 4 1.65
8 0.577 0.655 0.457- 17 1.49 16 1.50 15 1.50 2 1.65
9 0.340 0.131 0.669- 5 1.50
10 0.238 0.181 0.448- 5 1.49
11 0.648 0.342 0.329- 6 1.49
12 0.715 0.287 0.558- 6 1.48
13 0.136 0.535 0.766- 7 1.48
14 0.365 0.588 0.699- 7 1.50
15 0.523 0.750 0.559- 8 1.50
16 0.480 0.651 0.343- 8 1.50
17 0.709 0.707 0.413- 8 1.49
18 0.222 0.611 0.445- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470803130 0.261461860 0.489855560
0.589350060 0.502823380 0.519544160
0.258146100 0.365473090 0.622427640
0.170307600 0.602105110 0.526939940
0.324592680 0.230849790 0.558231120
0.609257250 0.346241200 0.472384350
0.235597730 0.524932450 0.657267030
0.577180780 0.654647400 0.456757040
0.340104200 0.131040720 0.668925780
0.237839340 0.181135740 0.447611430
0.647504740 0.341961490 0.328745030
0.715093970 0.286893370 0.557558750
0.135699600 0.535457390 0.766374550
0.365051940 0.587836200 0.698875420
0.522634120 0.750253110 0.558583960
0.479852720 0.651130170 0.343155040
0.709248710 0.707325970 0.412690360
0.221821400 0.610949670 0.445131050
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)
0.47080313 0.26146186 0.48985556
0.58935006 0.50282338 0.51954416
0.25814610 0.36547309 0.62242764
0.17030760 0.60210511 0.52693994
0.32459268 0.23084979 0.55823112
0.60925725 0.34624120 0.47238435
0.23559773 0.52493245 0.65726703
0.57718078 0.65464740 0.45675704
0.34010420 0.13104072 0.66892578
0.23783934 0.18113574 0.44761143
0.64750474 0.34196149 0.32874503
0.71509397 0.28689337 0.55755875
0.13569960 0.53545739 0.76637455
0.36505194 0.58783620 0.69887542
0.52263412 0.75025311 0.55858396
0.47985272 0.65113017 0.34315504
0.70924871 0.70732597 0.41269036
0.22182140 0.61094967 0.44513105
position of ions in cartesian coordinates (Angst):
4.70803130 2.61461860 4.89855560
5.89350060 5.02823380 5.19544160
2.58146100 3.65473090 6.22427640
1.70307600 6.02105110 5.26939940
3.24592680 2.30849790 5.58231120
6.09257250 3.46241200 4.72384350
2.35597730 5.24932450 6.57267030
5.77180780 6.54647400 4.56757040
3.40104200 1.31040720 6.68925780
2.37839340 1.81135740 4.47611430
6.47504740 3.41961490 3.28745030
7.15093970 2.86893370 5.57558750
1.35699600 5.35457390 7.66374550
3.65051940 5.87836200 6.98875420
5.22634120 7.50253110 5.58583960
4.79852720 6.51130170 3.43155040
7.09248710 7.07325970 4.12690360
2.21821400 6.10949670 4.45131050
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1341
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) : 0.3678754E+03 (-0.1430604E+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 = 902.18373845
-Hartree energ DENC = -2696.62087089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87834133
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00411799
eigenvalues EBANDS = -270.29477097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.87537391 eV
energy without entropy = 367.87125592 energy(sigma->0) = 367.87400125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3640882E+03 (-0.3501650E+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 = 902.18373845
-Hartree energ DENC = -2696.62087089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87834133
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00147437
eigenvalues EBANDS = -634.38027880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.78722246 eV
energy without entropy = 3.78574809 energy(sigma->0) = 3.78673100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9931852E+02 (-0.9897719E+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 = 902.18373845
-Hartree energ DENC = -2696.62087089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87834133
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01960390
eigenvalues EBANDS = -733.71692987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.53129908 eV
energy without entropy = -95.55090298 energy(sigma->0) = -95.53783371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4637317E+01 (-0.4627261E+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 = 902.18373845
-Hartree energ DENC = -2696.62087089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87834133
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02447965
eigenvalues EBANDS = -738.35912242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16861588 eV
energy without entropy = -100.19309553 energy(sigma->0) = -100.17677577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9035562E-01 (-0.9031342E-01)
number of electron 50.0000215 magnetization
augmentation part 2.6760667 magnetization
Broyden mixing:
rms(total) = 0.22228E+01 rms(broyden)= 0.22217E+01
rms(prec ) = 0.27330E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.18373845
-Hartree energ DENC = -2696.62087089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87834133
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02419779
eigenvalues EBANDS = -738.44919618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25897150 eV
energy without entropy = -100.28316929 energy(sigma->0) = -100.26703743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8639780E+01 (-0.3103732E+01)
number of electron 50.0000183 magnetization
augmentation part 2.1120188 magnetization
Broyden mixing:
rms(total) = 0.11700E+01 rms(broyden)= 0.11697E+01
rms(prec ) = 0.13036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
1.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.18373845
-Hartree energ DENC = -2799.37422850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63977991
PAW double counting = 3106.26462807 -3044.68153363
entropy T*S EENTRO = 0.02706262
eigenvalues EBANDS = -632.31378933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.61919121 eV
energy without entropy = -91.64625383 energy(sigma->0) = -91.62821208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8232355E+00 (-0.1772740E+00)
number of electron 50.0000178 magnetization
augmentation part 2.0268352 magnetization
Broyden mixing:
rms(total) = 0.48199E+00 rms(broyden)= 0.48193E+00
rms(prec ) = 0.58782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2623
1.1348 1.3899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.18373845
-Hartree energ DENC = -2825.34763802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72294265
PAW double counting = 4727.37199188 -4665.89589529
entropy T*S EENTRO = 0.02680473
eigenvalues EBANDS = -607.49305131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.79595572 eV
energy without entropy = -90.82276045 energy(sigma->0) = -90.80489063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3762548E+00 (-0.5370040E-01)
number of electron 50.0000179 magnetization
augmentation part 2.0479563 magnetization
Broyden mixing:
rms(total) = 0.16792E+00 rms(broyden)= 0.16790E+00
rms(prec ) = 0.22964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
2.1993 1.1026 1.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.18373845
-Hartree energ DENC = -2840.45146623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96242462
PAW double counting = 5446.30981598 -5384.84214629
entropy T*S EENTRO = 0.02671954
eigenvalues EBANDS = -593.24393816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41970088 eV
energy without entropy = -90.44642043 energy(sigma->0) = -90.42860740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8758310E-01 (-0.1310405E-01)
number of electron 50.0000179 magnetization
augmentation part 2.0517548 magnetization
Broyden mixing:
rms(total) = 0.44353E-01 rms(broyden)= 0.44323E-01
rms(prec ) = 0.87608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4914
2.3516 1.1168 1.1168 1.3805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.18373845
-Hartree energ DENC = -2856.23840030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97360206
PAW double counting = 5751.26963235 -5689.85926671
entropy T*S EENTRO = 0.02497231
eigenvalues EBANDS = -578.32154715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33211779 eV
energy without entropy = -90.35709010 energy(sigma->0) = -90.34044189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7092558E-02 (-0.3571050E-02)
number of electron 50.0000178 magnetization
augmentation part 2.0425562 magnetization
Broyden mixing:
rms(total) = 0.30828E-01 rms(broyden)= 0.30809E-01
rms(prec ) = 0.57912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4569
2.1342 2.1342 1.0854 1.0854 0.8452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.18373845
-Hartree energ DENC = -2863.72985126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28945508
PAW double counting = 5783.90144261 -5722.50495444
entropy T*S EENTRO = 0.02620415
eigenvalues EBANDS = -571.12621102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32502523 eV
energy without entropy = -90.35122938 energy(sigma->0) = -90.33375995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1934613E-02 (-0.5167239E-03)
number of electron 50.0000178 magnetization
augmentation part 2.0421860 magnetization
Broyden mixing:
rms(total) = 0.18133E-01 rms(broyden)= 0.18129E-01
rms(prec ) = 0.39787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4584
2.3063 2.3063 1.1675 1.1675 0.9015 0.9015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.18373845
-Hartree energ DENC = -2865.80215634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31273604
PAW double counting = 5753.49781743 -5692.08183119
entropy T*S EENTRO = 0.02528405
eigenvalues EBANDS = -569.09769948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32695984 eV
energy without entropy = -90.35224389 energy(sigma->0) = -90.33538786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3447510E-02 (-0.8298207E-03)
number of electron 50.0000179 magnetization
augmentation part 2.0487994 magnetization
Broyden mixing:
rms(total) = 0.14053E-01 rms(broyden)= 0.14038E-01
rms(prec ) = 0.27795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4584
2.6428 2.5060 0.9195 1.0643 1.0643 1.0059 1.0059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.18373845
-Hartree energ DENC = -2867.62548287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32775262
PAW double counting = 5728.36757081 -5666.92843022
entropy T*S EENTRO = 0.02484146
eigenvalues EBANDS = -567.31554879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33040735 eV
energy without entropy = -90.35524882 energy(sigma->0) = -90.33868784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2045837E-02 (-0.1934476E-03)
number of electron 50.0000179 magnetization
augmentation part 2.0466032 magnetization
Broyden mixing:
rms(total) = 0.83917E-02 rms(broyden)= 0.83878E-02
rms(prec ) = 0.17881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5310
3.0799 2.4821 1.6968 0.9510 1.0143 1.0143 1.0047 1.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.18373845
-Hartree energ DENC = -2869.55755000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37790546
PAW double counting = 5726.58388338 -5665.14663910
entropy T*S EENTRO = 0.02523831
eigenvalues EBANDS = -565.43418088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33245319 eV
energy without entropy = -90.35769150 energy(sigma->0) = -90.34086596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.4270799E-02 (-0.1836800E-03)
number of electron 50.0000179 magnetization
augmentation part 2.0447634 magnetization
Broyden mixing:
rms(total) = 0.52089E-02 rms(broyden)= 0.52026E-02
rms(prec ) = 0.10147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6613
4.3034 2.6376 2.1033 1.0832 1.0832 0.9903 0.9609 0.8949 0.8949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.18373845
-Hartree energ DENC = -2871.15822342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40473092
PAW double counting = 5733.58533842 -5672.14556042
entropy T*S EENTRO = 0.02496283
eigenvalues EBANDS = -563.86686196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33672399 eV
energy without entropy = -90.36168682 energy(sigma->0) = -90.34504493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.2450716E-02 (-0.3105824E-04)
number of electron 50.0000179 magnetization
augmentation part 2.0447859 magnetization
Broyden mixing:
rms(total) = 0.45861E-02 rms(broyden)= 0.45840E-02
rms(prec ) = 0.72013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6802
4.7462 2.4792 2.4792 1.1734 1.1734 1.0229 1.0229 0.9808 0.8618 0.8618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.18373845
-Hartree energ DENC = -2871.59083582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39929792
PAW double counting = 5730.07794915 -5668.63740206
entropy T*S EENTRO = 0.02517200
eigenvalues EBANDS = -563.43224553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33917471 eV
energy without entropy = -90.36434670 energy(sigma->0) = -90.34756537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1939585E-02 (-0.4275845E-04)
number of electron 50.0000179 magnetization
augmentation part 2.0452702 magnetization
Broyden mixing:
rms(total) = 0.22258E-02 rms(broyden)= 0.22225E-02
rms(prec ) = 0.39658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7524
5.7569 2.7605 2.2550 1.6677 1.0157 1.0157 1.0898 1.0898 0.9400 0.8428
0.8428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.18373845
-Hartree energ DENC = -2871.82593133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40120724
PAW double counting = 5730.67521404 -5669.23474969
entropy T*S EENTRO = 0.02500412
eigenvalues EBANDS = -563.20074831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34111429 eV
energy without entropy = -90.36611841 energy(sigma->0) = -90.34944900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1020006E-02 (-0.1576872E-04)
number of electron 50.0000179 magnetization
augmentation part 2.0457467 magnetization
Broyden mixing:
rms(total) = 0.22756E-02 rms(broyden)= 0.22750E-02
rms(prec ) = 0.32566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7676
6.3241 2.8943 2.4214 1.8410 0.9889 0.9889 1.0825 1.0825 0.9445 0.9445
0.8491 0.8491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.18373845
-Hartree energ DENC = -2871.72237133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38923233
PAW double counting = 5727.24535286 -5665.80358778
entropy T*S EENTRO = 0.02505814
eigenvalues EBANDS = -563.29470817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34213430 eV
energy without entropy = -90.36719244 energy(sigma->0) = -90.35048701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4678604E-03 (-0.4144034E-05)
number of electron 50.0000179 magnetization
augmentation part 2.0457309 magnetization
Broyden mixing:
rms(total) = 0.13769E-02 rms(broyden)= 0.13767E-02
rms(prec ) = 0.19529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8366
6.8500 3.2632 2.5002 2.1570 1.0787 1.0787 1.2210 1.0559 1.0559 0.9328
0.9328 0.8747 0.8747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.18373845
-Hartree energ DENC = -2871.78245902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39042678
PAW double counting = 5729.03210825 -5667.59053354
entropy T*S EENTRO = 0.02508345
eigenvalues EBANDS = -563.23611774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34260216 eV
energy without entropy = -90.36768561 energy(sigma->0) = -90.35096331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3474418E-03 (-0.6619297E-05)
number of electron 50.0000179 magnetization
augmentation part 2.0454669 magnetization
Broyden mixing:
rms(total) = 0.63436E-03 rms(broyden)= 0.63333E-03
rms(prec ) = 0.91798E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8842
7.4543 3.7847 2.5314 2.3568 1.4355 1.0647 1.0647 0.9885 0.9885 1.0726
1.0726 0.8921 0.8359 0.8359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.18373845
-Hartree energ DENC = -2871.77959010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38979520
PAW double counting = 5730.05345174 -5668.61194059
entropy T*S EENTRO = 0.02509602
eigenvalues EBANDS = -563.23865151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34294960 eV
energy without entropy = -90.36804561 energy(sigma->0) = -90.35131494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.9165690E-04 (-0.6832109E-06)
number of electron 50.0000179 magnetization
augmentation part 2.0454746 magnetization
Broyden mixing:
rms(total) = 0.42390E-03 rms(broyden)= 0.42384E-03
rms(prec ) = 0.59671E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9087
7.5767 4.1712 2.6983 2.3746 1.8685 1.1318 1.1318 1.0319 1.0319 1.0684
1.0684 0.8531 0.8531 0.9283 0.8430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.18373845
-Hartree energ DENC = -2871.75758663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38871987
PAW double counting = 5729.82324974 -5668.38155084
entropy T*S EENTRO = 0.02509445
eigenvalues EBANDS = -563.25985749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34304125 eV
energy without entropy = -90.36813570 energy(sigma->0) = -90.35140607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 475
total energy-change (2. order) :-0.5232342E-04 (-0.1614822E-05)
number of electron 50.0000179 magnetization
augmentation part 2.0454153 magnetization
Broyden mixing:
rms(total) = 0.46561E-03 rms(broyden)= 0.46515E-03
rms(prec ) = 0.59958E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8811
7.6408 4.3926 2.7052 2.4641 1.9926 1.0623 1.0623 0.9912 0.9912 1.1261
1.1261 1.0734 0.8519 0.8519 0.8829 0.8829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.18373845
-Hartree energ DENC = -2871.76021722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38948934
PAW double counting = 5729.88588080 -5668.44438893
entropy T*S EENTRO = 0.02510129
eigenvalues EBANDS = -563.25784850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34309358 eV
energy without entropy = -90.36819487 energy(sigma->0) = -90.35146067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.6477013E-05 (-0.2335758E-06)
number of electron 50.0000179 magnetization
augmentation part 2.0454153 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.18373845
-Hartree energ DENC = -2871.76568653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38982642
PAW double counting = 5729.91077896 -5668.46943627
entropy T*S EENTRO = 0.02510537
eigenvalues EBANDS = -563.25257766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34310006 eV
energy without entropy = -90.36820543 energy(sigma->0) = -90.35146851
--------------------------------------------------------------------------------------------------------
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 -79.8325 2 -79.7907 3 -79.5906 4 -79.4667 5 -93.1769
6 -93.2090 7 -92.8381 8 -92.8477 9 -39.6992 10 -39.6854
11 -39.7758 12 -39.7542 13 -39.4372 14 -39.2982 15 -39.6857
16 -39.8463 17 -39.8187 18 -43.8428
E-fermi : -5.8008 XC(G=0): -2.6415 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2284 2.00000
2 -23.9818 2.00000
3 -23.6877 2.00000
4 -23.3354 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.704 -16.793 -0.027 -0.025 0.001 0.034 0.031 -0.002
-16.793 20.608 0.034 0.032 -0.002 -0.043 -0.040 0.002
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-0.025 0.032 0.011 -10.264 0.043 -0.015 12.682 -0.057
0.001 -0.002 -0.055 0.043 -10.386 0.074 -0.057 12.845
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total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.096 0.084 -0.006 0.038 0.034 -0.003
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------------------------ 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 695.47901 927.06083 -720.35804 -62.46097 -44.09400 -346.28398
Hartree 1368.75676 1379.08137 123.90314 -40.27931 -25.82429 -231.15441
E(xc) -204.16811 -203.58339 -204.30174 -0.06247 -0.03333 -0.35189
Local -2647.59315 -2867.38467 15.42986 100.29256 66.75617 560.72224
n-local 16.10561 15.89197 17.11273 0.41118 -0.35435 0.15705
augment 7.63256 7.08557 7.14095 0.03535 0.17592 0.86658
Kinetic 753.62460 730.93694 750.25872 1.79354 2.77380 15.87355
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6296628 -3.3783328 -3.2813353 -0.2701168 -0.6000746 -0.1708572
in kB -4.2131861 -5.4126882 -5.2572811 -0.4327750 -0.9614259 -0.2737435
external PRESSURE = -4.9610518 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
-----------------------------------------------------------------------------------------------
-.428E+02 0.156E+03 0.796E+02 0.434E+02 -.167E+03 -.897E+02 -.590E+00 0.110E+02 0.102E+02 -.660E-04 -.960E-03 -.705E-03
-.989E+02 -.687E+02 -.623E+02 0.978E+02 0.689E+02 0.839E+02 0.124E+01 -.367E+00 -.216E+02 0.343E-03 -.411E-03 0.143E-02
0.109E+03 0.702E+02 -.101E+03 -.118E+03 -.738E+02 0.107E+03 0.966E+01 0.363E+01 -.606E+01 0.498E-03 -.109E-02 0.102E-03
0.147E+03 -.135E+03 0.641E+02 -.182E+03 0.146E+03 -.557E+02 0.349E+02 -.112E+02 -.840E+01 -.110E-02 0.112E-03 -.193E-03
0.714E+02 0.162E+03 -.834E+01 -.733E+02 -.165E+03 0.836E+01 0.176E+01 0.261E+01 0.544E-01 0.181E-02 -.659E-03 -.697E-03
-.146E+03 0.709E+02 0.581E+02 0.150E+03 -.721E+02 -.595E+02 -.333E+01 0.132E+01 0.145E+01 -.127E-02 -.130E-04 0.388E-03
0.227E+02 -.753E+02 -.144E+03 -.222E+02 0.782E+02 0.146E+03 -.369E+00 -.282E+01 -.229E+01 -.505E-03 0.563E-03 -.522E-03
-.324E+02 -.143E+03 0.583E+02 0.318E+02 0.146E+03 -.597E+02 0.299E+00 -.296E+01 0.153E+01 0.339E-04 -.996E-03 0.240E-03
0.199E+01 0.393E+02 -.344E+02 -.166E+01 -.413E+02 0.366E+02 -.307E+00 0.206E+01 -.232E+01 0.125E-03 -.110E-03 0.115E-03
0.314E+02 0.286E+02 0.329E+02 -.332E+02 -.297E+02 -.352E+02 0.183E+01 0.104E+01 0.236E+01 0.208E-03 -.262E-04 -.726E-04
-.233E+02 0.996E+01 0.486E+02 0.241E+02 -.101E+02 -.517E+02 -.825E+00 0.114E+00 0.306E+01 -.733E-04 -.495E-04 -.583E-04
-.401E+02 0.242E+02 -.204E+02 0.425E+02 -.256E+02 0.223E+02 -.231E+01 0.128E+01 -.184E+01 -.915E-04 0.693E-04 0.610E-04
0.299E+02 -.954E+01 -.440E+02 -.321E+02 0.976E+01 0.463E+02 0.216E+01 -.235E+00 -.238E+01 -.210E-03 0.201E-04 0.218E-03
-.222E+02 -.276E+02 -.347E+02 0.248E+02 0.287E+02 0.355E+02 -.267E+01 -.133E+01 -.886E+00 0.263E-03 0.130E-03 0.119E-03
0.181E+01 -.360E+02 -.200E+02 -.286E+01 0.378E+02 0.221E+02 0.112E+01 -.199E+01 -.208E+01 -.698E-04 0.992E-04 0.633E-04
0.142E+02 -.169E+02 0.404E+02 -.161E+02 0.169E+02 -.428E+02 0.196E+01 0.480E-01 0.231E+01 -.310E-05 -.157E-04 -.816E-04
-.324E+02 -.246E+02 0.168E+02 0.352E+02 0.257E+02 -.178E+02 -.278E+01 -.114E+01 0.900E+00 -.299E-04 -.738E-04 -.880E-04
-.286E+02 -.248E+02 0.891E+02 0.327E+02 0.257E+02 -.960E+02 -.417E+01 -.876E+00 0.709E+01 -.351E-03 -.783E-04 0.517E-03
-----------------------------------------------------------------------------------------------
-.376E+02 -.141E+00 0.189E+02 0.213E-13 0.462E-13 -.142E-13 0.376E+02 0.158E+00 -.189E+02 -.483E-03 -.349E-02 0.837E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70803 2.61462 4.89856 -0.031266 -0.041123 0.065609
5.89350 5.02823 5.19544 0.073102 -0.135824 0.032760
2.58146 3.65473 6.22428 0.093503 -0.047411 0.093071
1.70308 6.02105 5.26940 -0.129092 0.106397 -0.081970
3.24593 2.30850 5.58231 -0.092851 0.081765 0.075265
6.09257 3.46241 4.72384 0.138852 0.103991 0.034612
2.35598 5.24932 6.57267 0.120823 0.001048 0.059826
5.77181 6.54647 4.56757 -0.221972 0.413432 0.103713
3.40104 1.31041 6.68926 0.026448 0.067264 -0.172415
2.37839 1.81136 4.47611 -0.009190 -0.032355 0.094068
6.47505 3.41961 3.28745 -0.019512 0.001097 -0.073945
7.15094 2.86893 5.57559 0.020058 -0.050142 0.076737
1.35700 5.35457 7.66375 -0.070941 -0.014282 -0.082545
3.65052 5.87836 6.98875 -0.097021 -0.180627 -0.098887
5.22634 7.50253 5.58584 0.070471 -0.215437 -0.013350
4.79853 6.51130 3.43155 0.049713 0.017443 -0.102191
7.09249 7.07326 4.12690 0.050461 -0.102242 -0.105084
2.21821 6.10950 4.45131 0.028416 0.027007 0.094727
-----------------------------------------------------------------------------------
total drift: -0.002412 0.013177 0.011909
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3431000552 eV
energy without entropy= -90.3682054301 energy(sigma->0) = -90.35146851
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.981 0.004 4.220
2 1.236 2.968 0.005 4.209
3 1.232 2.983 0.004 4.219
4 1.243 2.950 0.010 4.203
5 0.669 0.951 0.311 1.931
6 0.672 0.961 0.310 1.943
7 0.673 0.959 0.300 1.931
8 0.687 0.980 0.203 1.870
9 0.150 0.001 0.000 0.151
10 0.151 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 0.154
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.150
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 157.523
User time (sec): 156.731
System time (sec): 0.792
Elapsed time (sec): 157.722
Maximum memory used (kb): 888280.
Average memory used (kb): N/A
Minor page faults: 141529
Major page faults: 0
Voluntary context switches: 2794