./iterations/neb0_image05_iter109_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:33:46
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 0.470 0.227 0.491- 5 1.62 6 1.66
2 0.532 0.482 0.425- 6 1.62 8 1.71
3 0.324 0.357 0.672- 7 1.62 5 1.66
4 0.335 0.595 0.537- 18 0.98 7 1.71 8 2.10
5 0.331 0.224 0.573- 9 1.48 10 1.48 1 1.62 3 1.66
6 0.592 0.333 0.449- 11 1.49 12 1.51 2 1.62 1 1.66
7 0.287 0.514 0.679- 14 1.48 13 1.49 3 1.62 4 1.71
8 0.507 0.650 0.429- 17 1.49 16 1.50 15 1.59 2 1.71 4 2.10
9 0.328 0.103 0.659- 5 1.48
10 0.214 0.227 0.482- 5 1.48
11 0.649 0.279 0.322- 6 1.49
12 0.694 0.328 0.560- 6 1.51
13 0.140 0.537 0.681- 7 1.49
14 0.359 0.576 0.792- 7 1.48
15 0.411 0.777 0.439- 8 1.59
16 0.525 0.675 0.282- 8 1.50
17 0.606 0.698 0.529- 8 1.49
18 0.305 0.689 0.532- 4 0.98
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)
0.470457750 0.227467560 0.490711320
0.532114010 0.481775110 0.424846910
0.324418460 0.356772580 0.672176400
0.335242220 0.595456270 0.536615910
0.330915790 0.223564100 0.573379890
0.591781710 0.332679630 0.448746580
0.286721460 0.514343470 0.678626760
0.507226490 0.650447640 0.428509280
0.328220550 0.102788020 0.658950640
0.213811300 0.227482760 0.482194480
0.648835850 0.278561640 0.322297250
0.694300050 0.328458740 0.559501940
0.139865180 0.536793160 0.680783350
0.359354830 0.576278920 0.792049280
0.410875080 0.776820350 0.438803210
0.524770170 0.675498110 0.281807190
0.606163260 0.698264020 0.529049940
0.305011930 0.689065840 0.532007680
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)
0.47045775 0.22746756 0.49071132
0.53211401 0.48177511 0.42484691
0.32441846 0.35677258 0.67217640
0.33524222 0.59545627 0.53661591
0.33091579 0.22356410 0.57337989
0.59178171 0.33267963 0.44874658
0.28672146 0.51434347 0.67862676
0.50722649 0.65044764 0.42850928
0.32822055 0.10278802 0.65895064
0.21381130 0.22748276 0.48219448
0.64883585 0.27856164 0.32229725
0.69430005 0.32845874 0.55950194
0.13986518 0.53679316 0.68078335
0.35935483 0.57627892 0.79204928
0.41087508 0.77682035 0.43880321
0.52477017 0.67549811 0.28180719
0.60616326 0.69826402 0.52904994
0.30501193 0.68906584 0.53200768
position of ions in cartesian coordinates (Angst):
4.70457750 2.27467560 4.90711320
5.32114010 4.81775110 4.24846910
3.24418460 3.56772580 6.72176400
3.35242220 5.95456270 5.36615910
3.30915790 2.23564100 5.73379890
5.91781710 3.32679630 4.48746580
2.86721460 5.14343470 6.78626760
5.07226490 6.50447640 4.28509280
3.28220550 1.02788020 6.58950640
2.13811300 2.27482760 4.82194480
6.48835850 2.78561640 3.22297250
6.94300050 3.28458740 5.59501940
1.39865180 5.36793160 6.80783350
3.59354830 5.76278920 7.92049280
4.10875080 7.76820350 4.38803210
5.24770170 6.75498110 2.81807190
6.06163260 6.98264020 5.29049940
3.05011930 6.89065840 5.32007680
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1350
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3727682E+03 (-0.1430231E+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 = 1129.28537128
-Hartree energ DENC = -2922.54774253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51767177
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00514371
eigenvalues EBANDS = -267.20672996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.76824484 eV
energy without entropy = 372.77338855 energy(sigma->0) = 372.76995941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3690914E+03 (-0.3567987E+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 = 1129.28537128
-Hartree energ DENC = -2922.54774253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51767177
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00429384
eigenvalues EBANDS = -636.30761474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.67679762 eV
energy without entropy = 3.67250378 energy(sigma->0) = 3.67536634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9786557E+02 (-0.9750670E+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 = 1129.28537128
-Hartree energ DENC = -2922.54774253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51767177
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01184199
eigenvalues EBANDS = -734.18073142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.18877091 eV
energy without entropy = -94.20061290 energy(sigma->0) = -94.19271824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4608371E+01 (-0.4596404E+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 = 1129.28537128
-Hartree energ DENC = -2922.54774253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51767177
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159760
eigenvalues EBANDS = -738.78885802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.79714190 eV
energy without entropy = -98.80873950 energy(sigma->0) = -98.80100776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9829476E-01 (-0.9824061E-01)
number of electron 49.9999975 magnetization
augmentation part 2.6591258 magnetization
Broyden mixing:
rms(total) = 0.21863E+01 rms(broyden)= 0.21853E+01
rms(prec ) = 0.26898E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.28537128
-Hartree energ DENC = -2922.54774253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51767177
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159723
eigenvalues EBANDS = -738.88715241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.89543665 eV
energy without entropy = -98.90703389 energy(sigma->0) = -98.89930240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.8344015E+01 (-0.2868580E+01)
number of electron 49.9999980 magnetization
augmentation part 2.1107734 magnetization
Broyden mixing:
rms(total) = 0.11217E+01 rms(broyden)= 0.11213E+01
rms(prec ) = 0.12624E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1920
1.1920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.28537128
-Hartree energ DENC = -3021.23940615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.01517544
PAW double counting = 3058.71719547 -2997.04488092
entropy T*S EENTRO = 0.01214744
eigenvalues EBANDS = -636.93217522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55142146 eV
energy without entropy = -90.56356891 energy(sigma->0) = -90.55547061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8765886E+00 (-0.1800771E+00)
number of electron 49.9999981 magnetization
augmentation part 2.0249571 magnetization
Broyden mixing:
rms(total) = 0.46886E+00 rms(broyden)= 0.46879E+00
rms(prec ) = 0.57812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2833
1.1295 1.4371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.28537128
-Hartree energ DENC = -3047.13935811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09968041
PAW double counting = 4604.33829505 -4542.76833424
entropy T*S EENTRO = 0.01172646
eigenvalues EBANDS = -612.13736493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.67483287 eV
energy without entropy = -89.68655933 energy(sigma->0) = -89.67874169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3899121E+00 (-0.6228713E-01)
number of electron 49.9999980 magnetization
augmentation part 2.0448699 magnetization
Broyden mixing:
rms(total) = 0.15706E+00 rms(broyden)= 0.15704E+00
rms(prec ) = 0.22081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4571
2.1521 1.1096 1.1096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.28537128
-Hartree energ DENC = -3062.03434437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33007767
PAW double counting = 5293.51651074 -5231.94114083
entropy T*S EENTRO = 0.01161855
eigenvalues EBANDS = -598.08816500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.28492076 eV
energy without entropy = -89.29653931 energy(sigma->0) = -89.28879361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8247930E-01 (-0.1255516E-01)
number of electron 49.9999979 magnetization
augmentation part 2.0493814 magnetization
Broyden mixing:
rms(total) = 0.44770E-01 rms(broyden)= 0.44748E-01
rms(prec ) = 0.93184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4953
2.3748 1.1469 1.1469 1.3123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.28537128
-Hartree energ DENC = -3077.01047292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25313035
PAW double counting = 5541.74056183 -5480.20817458
entropy T*S EENTRO = 0.01162471
eigenvalues EBANDS = -583.90963334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20244146 eV
energy without entropy = -89.21406617 energy(sigma->0) = -89.20631637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1160290E-01 (-0.5045595E-02)
number of electron 49.9999980 magnetization
augmentation part 2.0374937 magnetization
Broyden mixing:
rms(total) = 0.34249E-01 rms(broyden)= 0.34235E-01
rms(prec ) = 0.61538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5660
2.3252 2.3252 0.9094 1.1353 1.1353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.28537128
-Hartree energ DENC = -3086.00322475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63189015
PAW double counting = 5593.73598356 -5532.22168918
entropy T*S EENTRO = 0.01164998
eigenvalues EBANDS = -575.26597080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19083856 eV
energy without entropy = -89.20248855 energy(sigma->0) = -89.19472189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1689170E-02 (-0.1204299E-02)
number of electron 49.9999979 magnetization
augmentation part 2.0434192 magnetization
Broyden mixing:
rms(total) = 0.12442E-01 rms(broyden)= 0.12435E-01
rms(prec ) = 0.33950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5425
2.6774 2.2649 1.0172 1.0172 1.1391 1.1391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.28537128
-Hartree energ DENC = -3087.59068224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57090085
PAW double counting = 5530.16566380 -5468.61002132
entropy T*S EENTRO = 0.01164318
eigenvalues EBANDS = -573.66055449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19252773 eV
energy without entropy = -89.20417092 energy(sigma->0) = -89.19640880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1681032E-02 (-0.3338935E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0438600 magnetization
Broyden mixing:
rms(total) = 0.12595E-01 rms(broyden)= 0.12594E-01
rms(prec ) = 0.24895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5973
2.7393 2.7393 0.9373 1.2654 1.2654 1.1173 1.1173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.28537128
-Hartree energ DENC = -3090.18595330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64981298
PAW double counting = 5535.42606994 -5473.86485751
entropy T*S EENTRO = 0.01164714
eigenvalues EBANDS = -571.15145050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19420877 eV
energy without entropy = -89.20585591 energy(sigma->0) = -89.19809115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.5695493E-02 (-0.2978323E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0420540 magnetization
Broyden mixing:
rms(total) = 0.73028E-02 rms(broyden)= 0.72991E-02
rms(prec ) = 0.13360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7030
3.7963 2.3360 2.3360 0.9286 1.1230 1.1230 0.9904 0.9904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.28537128
-Hartree energ DENC = -3092.03846382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66549976
PAW double counting = 5529.33668986 -5467.76980423
entropy T*S EENTRO = 0.01165654
eigenvalues EBANDS = -569.32600484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19990426 eV
energy without entropy = -89.21156080 energy(sigma->0) = -89.20378977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2663707E-02 (-0.8521293E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0413844 magnetization
Broyden mixing:
rms(total) = 0.54700E-02 rms(broyden)= 0.54691E-02
rms(prec ) = 0.90067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7718
4.6215 2.4508 2.4508 1.1954 1.1954 1.0246 0.9068 1.0504 1.0504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.28537128
-Hartree energ DENC = -3093.10617213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69637483
PAW double counting = 5536.84182823 -5475.27526319
entropy T*S EENTRO = 0.01165506
eigenvalues EBANDS = -568.29151324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20256797 eV
energy without entropy = -89.21422303 energy(sigma->0) = -89.20645299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2989286E-02 (-0.1010734E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0416130 magnetization
Broyden mixing:
rms(total) = 0.36140E-02 rms(broyden)= 0.36109E-02
rms(prec ) = 0.55730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7890
5.4241 2.6244 2.2014 1.4508 1.0490 1.0490 1.1344 1.1344 0.9114 0.9114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.28537128
-Hartree energ DENC = -3093.32982738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68891834
PAW double counting = 5532.24337424 -5470.67740137
entropy T*S EENTRO = 0.01165215
eigenvalues EBANDS = -568.06279570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20555725 eV
energy without entropy = -89.21720940 energy(sigma->0) = -89.20944130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1037970E-02 (-0.1285994E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0419519 magnetization
Broyden mixing:
rms(total) = 0.24389E-02 rms(broyden)= 0.24386E-02
rms(prec ) = 0.38056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8940
6.1817 2.8301 2.3723 1.9322 1.0795 1.0795 0.9277 1.0737 1.0737 1.1416
1.1416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.28537128
-Hartree energ DENC = -3093.27743389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68054907
PAW double counting = 5531.20892440 -5469.64198724
entropy T*S EENTRO = 0.01165297
eigenvalues EBANDS = -568.10882302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20659522 eV
energy without entropy = -89.21824820 energy(sigma->0) = -89.21047955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.1104453E-02 (-0.2028420E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0421219 magnetization
Broyden mixing:
rms(total) = 0.10381E-02 rms(broyden)= 0.10360E-02
rms(prec ) = 0.17741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9269
6.5982 3.0944 2.2938 2.2938 1.5571 1.0589 1.0589 1.1306 1.1306 0.9991
0.9991 0.9088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.28537128
-Hartree energ DENC = -3093.31517427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67804029
PAW double counting = 5532.90654506 -5471.33991253
entropy T*S EENTRO = 0.01165388
eigenvalues EBANDS = -568.06937457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20769968 eV
energy without entropy = -89.21935355 energy(sigma->0) = -89.21158430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4907757E-03 (-0.4645483E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0419835 magnetization
Broyden mixing:
rms(total) = 0.63666E-03 rms(broyden)= 0.63639E-03
rms(prec ) = 0.97384E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9618
7.1731 3.6404 2.5773 2.1985 1.0685 1.0685 1.4134 1.1079 1.1079 1.1337
1.1337 0.9302 0.9498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.28537128
-Hartree energ DENC = -3093.30332024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67725557
PAW double counting = 5533.71346320 -5472.14730828
entropy T*S EENTRO = 0.01165366
eigenvalues EBANDS = -568.08045683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20819045 eV
energy without entropy = -89.21984411 energy(sigma->0) = -89.21207500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1348578E-03 (-0.1154621E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0419828 magnetization
Broyden mixing:
rms(total) = 0.36412E-03 rms(broyden)= 0.36398E-03
rms(prec ) = 0.55531E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9868
7.2636 3.9861 2.5881 2.0826 1.7591 1.7591 1.0686 1.0686 1.1407 1.1407
0.9265 0.9766 0.9766 1.0776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.28537128
-Hartree energ DENC = -3093.30340538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67700769
PAW double counting = 5533.86821072 -5472.30190094
entropy T*S EENTRO = 0.01165327
eigenvalues EBANDS = -568.08041314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20832531 eV
energy without entropy = -89.21997858 energy(sigma->0) = -89.21220973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 467
total energy-change (2. order) :-0.1017129E-03 (-0.1842675E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0420176 magnetization
Broyden mixing:
rms(total) = 0.47232E-03 rms(broyden)= 0.47205E-03
rms(prec ) = 0.62018E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0045
7.5406 4.5261 2.6479 2.6479 1.9853 1.4468 1.0679 1.0679 0.9080 0.9706
0.9706 1.1094 1.1094 1.0343 1.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.28537128
-Hartree energ DENC = -3093.29011030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67669929
PAW double counting = 5533.48410716 -5471.91768509
entropy T*S EENTRO = 0.01165292
eigenvalues EBANDS = -568.09361349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20842702 eV
energy without entropy = -89.22007995 energy(sigma->0) = -89.21231133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2087109E-04 (-0.2902457E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0419770 magnetization
Broyden mixing:
rms(total) = 0.33019E-03 rms(broyden)= 0.33016E-03
rms(prec ) = 0.42585E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9905
7.6697 4.6817 2.8501 2.5453 2.0257 1.4694 1.1839 1.1839 1.0640 1.0640
1.1128 1.1128 1.0150 1.0150 0.9274 0.9274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.28537128
-Hartree energ DENC = -3093.29339276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67694604
PAW double counting = 5533.55312136 -5471.98681850
entropy T*S EENTRO = 0.01165318
eigenvalues EBANDS = -568.09047969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20844789 eV
energy without entropy = -89.22010107 energy(sigma->0) = -89.21233229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.7101194E-05 (-0.3909722E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0419770 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.28537128
-Hartree energ DENC = -3093.29931040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67722426
PAW double counting = 5533.59588669 -5472.02969117
entropy T*S EENTRO = 0.01165341
eigenvalues EBANDS = -568.08474026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20845499 eV
energy without entropy = -89.22010841 energy(sigma->0) = -89.21233947
--------------------------------------------------------------------------------------------------------
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 -79.5248 2 -79.0520 3 -80.0930 4 -80.9219 5 -93.1968
6 -92.8313 7 -93.6999 8 -92.7667 9 -39.7964 10 -39.7666
11 -39.3164 12 -39.3083 13 -40.1952 14 -40.1926 15 -38.5019
16 -38.9375 17 -39.3234 18 -44.5679
E-fermi : -4.9633 XC(G=0): -2.5950 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3251 2.00000
2 -24.2792 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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0.016 -0.020 -0.044 0.058 -10.306 0.059 -0.078 12.735
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total augmentation occupancy for first ion, spin component: 1
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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 65.82326 1355.94852 -292.48851 -94.00054 -120.21649 -673.44121
Hartree 814.51331 1719.18587 559.58556 -53.87123 -79.88766 -469.45818
E(xc) -204.20756 -203.20151 -204.51670 -0.03708 -0.19808 -0.63609
Local -1466.39430 -3616.28874 -863.96564 141.48689 195.67949 1126.38648
n-local 13.52118 15.72296 14.94655 -2.55136 0.66706 2.75542
augment 8.01352 5.69209 8.29124 0.81716 0.11819 0.35338
Kinetic 759.12014 710.94459 768.23333 8.88367 3.84429 12.41327
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0773914 -4.4631578 -2.3811186 0.7275001 0.0067959 -1.6269359
in kB -3.3283494 -7.1507703 -3.8149742 1.1655842 0.0108883 -2.6066398
external PRESSURE = -4.7646980 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
-----------------------------------------------------------------------------------------------
-.560E+02 0.199E+03 0.695E+02 0.625E+02 -.217E+03 -.788E+02 -.624E+01 0.184E+02 0.906E+01 0.299E-03 -.123E-02 -.764E-03
-.100E+03 -.403E+02 0.124E+03 0.935E+02 0.430E+02 -.131E+03 0.682E+01 -.244E+01 0.704E+01 -.480E-03 0.415E-03 -.646E-03
0.650E+02 0.697E+02 -.191E+03 -.579E+02 -.781E+02 0.208E+03 -.715E+01 0.848E+01 -.174E+02 0.588E-04 -.301E-03 0.293E-03
0.103E+03 -.103E+03 0.323E+02 -.916E+02 0.825E+02 -.509E+02 -.115E+02 0.201E+02 0.190E+02 0.109E-03 -.316E-03 -.956E-03
0.119E+03 0.147E+03 -.121E+02 -.121E+03 -.150E+03 0.109E+02 0.141E+01 0.264E+01 0.131E+01 0.560E-03 -.183E-03 -.511E-03
-.176E+03 0.649E+02 0.448E+02 0.179E+03 -.651E+02 -.457E+02 -.320E+01 0.141E+00 0.931E+00 -.724E-03 0.208E-03 -.284E-03
0.986E+02 -.808E+02 -.142E+03 -.101E+03 0.817E+02 0.145E+03 0.215E+01 -.888E+00 -.347E+01 0.771E-04 0.240E-03 -.245E-03
-.571E+02 -.145E+03 0.614E+02 0.642E+02 0.153E+03 -.650E+02 -.728E+01 -.749E+01 0.342E+01 -.726E-04 -.607E-03 -.180E-03
0.105E+02 0.423E+02 -.279E+02 -.105E+02 -.450E+02 0.298E+02 0.391E-01 0.265E+01 -.186E+01 0.107E-04 -.122E-03 -.905E-05
0.457E+02 0.164E+02 0.273E+02 -.482E+02 -.163E+02 -.294E+02 0.251E+01 -.669E-01 0.197E+01 -.645E-04 -.314E-04 -.111E-03
-.310E+02 0.207E+02 0.418E+02 0.322E+02 -.218E+02 -.445E+02 -.120E+01 0.116E+01 0.269E+01 0.412E-04 -.982E-04 -.118E-03
-.461E+02 0.801E+01 -.270E+02 0.479E+02 -.799E+01 0.290E+02 -.205E+01 0.111E+00 -.221E+01 0.968E-04 -.322E-04 0.308E-04
0.513E+02 -.124E+02 -.152E+02 -.546E+02 0.129E+02 0.154E+02 0.318E+01 -.463E+00 -.248E-01 -.126E-03 0.192E-04 0.198E-04
-.107E+02 -.241E+02 -.484E+02 0.123E+02 0.255E+02 0.510E+02 -.161E+01 -.134E+01 -.249E+01 0.549E-04 0.933E-04 0.125E-03
0.882E+01 -.439E+02 0.138E+02 -.979E+01 0.456E+02 -.139E+02 0.115E+01 -.204E+01 0.653E-01 0.292E-04 0.577E-04 -.517E-04
-.100E+02 -.217E+02 0.464E+02 0.107E+02 0.222E+02 -.493E+02 -.264E+00 -.545E+00 0.295E+01 0.375E-04 0.367E-04 -.462E-04
-.380E+02 -.291E+02 -.214E+02 0.402E+02 0.301E+02 0.234E+02 -.201E+01 -.104E+01 -.209E+01 -.137E-04 0.527E-04 -.444E-04
0.457E+02 -.975E+02 0.358E+01 -.480E+02 0.105E+03 -.431E+01 0.228E+01 -.757E+01 0.621E+00 0.940E-04 -.226E-03 -.412E-04
-----------------------------------------------------------------------------------------------
0.229E+02 -.298E+02 -.194E+02 0.142E-13 0.284E-13 0.764E-13 -.229E+02 0.298E+02 0.194E+02 -.129E-04 -.202E-02 -.354E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70458 2.27468 4.90711 0.228097 0.024655 -0.186449
5.32114 4.81775 4.24847 -0.004878 0.301551 0.100761
3.24418 3.56773 6.72176 -0.057258 0.060888 -0.033746
3.35242 5.95456 5.36616 -0.209997 -0.150417 0.371972
3.30916 2.23564 5.73380 -0.069372 0.031609 0.107855
5.91782 3.32680 4.48747 0.066540 -0.075371 0.013530
2.86721 5.14343 6.78627 -0.075765 0.037791 0.042726
5.07226 6.50448 4.28509 -0.225277 0.152623 -0.257331
3.28221 1.02788 6.58951 -0.007178 -0.034726 0.090697
2.13811 2.27483 4.82194 -0.046982 0.004606 -0.090268
6.48836 2.78562 3.22297 0.016938 0.055926 0.016330
6.94300 3.28459 5.59502 -0.199512 0.129541 -0.194771
1.39865 5.36793 6.80783 -0.051632 -0.025250 0.152409
3.59355 5.76279 7.92049 -0.035131 -0.019564 0.079695
4.10875 7.76820 4.38803 0.176593 -0.320557 -0.016603
5.24770 6.75498 2.81807 0.388731 -0.099807 0.014259
6.06163 6.98264 5.29050 0.200634 -0.065406 -0.105162
3.05012 6.89066 5.32008 -0.094552 -0.008089 -0.105904
-----------------------------------------------------------------------------------
total drift: 0.005585 -0.015074 0.002993
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.2084549946 eV
energy without entropy= -89.2201084076 energy(sigma->0) = -89.21233947
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.974 0.005 4.217
2 1.233 2.971 0.004 4.207
3 1.236 2.974 0.005 4.216
4 1.252 2.945 0.010 4.208
5 0.675 0.964 0.309 1.947
6 0.667 0.949 0.309 1.926
7 0.679 0.957 0.287 1.923
8 0.660 0.891 0.216 1.767
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.150 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.149 0.000 0.000 0.150
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.146 0.006 0.000 0.153
--------------------------------------------------
tot 9.15 15.64 1.15 25.93
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 158.843
User time (sec): 157.927
System time (sec): 0.916
Elapsed time (sec): 159.135
Maximum memory used (kb): 888172.
Average memory used (kb): N/A
Minor page faults: 173942
Major page faults: 0
Voluntary context switches: 4170