iterations/neb0_image05_iter90_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 00:40:27
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 0.225 0.489- 5 1.63 6 1.67
2 0.531 0.482 0.420- 6 1.61 8 1.69
3 0.327 0.357 0.675- 7 1.63 5 1.67
4 0.342 0.596 0.544- 18 0.99 7 1.70 8 2.03
5 0.333 0.223 0.575- 10 1.49 9 1.50 1 1.63 3 1.67
6 0.590 0.333 0.445- 11 1.48 12 1.49 2 1.61 1 1.67
7 0.288 0.515 0.683- 14 1.48 13 1.48 3 1.63 4 1.70
8 0.501 0.648 0.429- 17 1.48 16 1.49 15 1.59 2 1.69 4 2.03
9 0.326 0.101 0.661- 5 1.50
10 0.215 0.232 0.484- 5 1.49
11 0.650 0.280 0.321- 6 1.48
12 0.688 0.332 0.558- 6 1.49
13 0.142 0.541 0.673- 7 1.48
14 0.357 0.574 0.799- 7 1.48
15 0.402 0.773 0.435- 8 1.59
16 0.532 0.675 0.285- 8 1.49
17 0.599 0.696 0.529- 8 1.48
18 0.316 0.690 0.526- 4 0.99
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)
0.471256400 0.225051420 0.489416790
0.531048350 0.481741340 0.419962710
0.326577580 0.357107440 0.674993250
0.342394630 0.595797990 0.544015510
0.332576620 0.223444310 0.575262710
0.589793940 0.333479900 0.445170400
0.287809560 0.514735550 0.682551210
0.500887510 0.647982670 0.428579450
0.326257050 0.100841220 0.661058470
0.214898760 0.231536720 0.483815900
0.650175350 0.279669600 0.320665110
0.687626140 0.332199150 0.557607080
0.142211070 0.540700550 0.673308530
0.357033780 0.574286710 0.798966390
0.402417210 0.773140110 0.435387240
0.531812830 0.674554620 0.284814420
0.598866770 0.696283260 0.529101330
0.316442570 0.689965390 0.526381500
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)
0.47125640 0.22505142 0.48941679
0.53104835 0.48174134 0.41996271
0.32657758 0.35710744 0.67499325
0.34239463 0.59579799 0.54401551
0.33257662 0.22344431 0.57526271
0.58979394 0.33347990 0.44517040
0.28780956 0.51473555 0.68255121
0.50088751 0.64798267 0.42857945
0.32625705 0.10084122 0.66105847
0.21489876 0.23153672 0.48381590
0.65017535 0.27966960 0.32066511
0.68762614 0.33219915 0.55760708
0.14221107 0.54070055 0.67330853
0.35703378 0.57428671 0.79896639
0.40241721 0.77314011 0.43538724
0.53181283 0.67455462 0.28481442
0.59886677 0.69628326 0.52910133
0.31644257 0.68996539 0.52638150
position of ions in cartesian coordinates (Angst):
4.71256400 2.25051420 4.89416790
5.31048350 4.81741340 4.19962710
3.26577580 3.57107440 6.74993250
3.42394630 5.95797990 5.44015510
3.32576620 2.23444310 5.75262710
5.89793940 3.33479900 4.45170400
2.87809560 5.14735550 6.82551210
5.00887510 6.47982670 4.28579450
3.26257050 1.00841220 6.61058470
2.14898760 2.31536720 4.83815900
6.50175350 2.79669600 3.20665110
6.87626140 3.32199150 5.57607080
1.42211070 5.40700550 6.73308530
3.57033780 5.74286710 7.98966390
4.02417210 7.73140110 4.35387240
5.31812830 6.74554620 2.84814420
5.98866770 6.96283260 5.29101330
3.16442570 6.89965390 5.26381500
--------------------------------------------------------------------------------------------------------
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 1345
Maximum index for augmentation-charges 4067 (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) : 0.3738001E+03 (-0.1431162E+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 = 1138.98428163
-Hartree energ DENC = -2930.65196541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67511002
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00047934
eigenvalues EBANDS = -267.93260590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.80011767 eV
energy without entropy = 373.79963833 energy(sigma->0) = 373.79995789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.3703469E+03 (-0.3579910E+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 = 1138.98428163
-Hartree energ DENC = -2930.65196541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67511002
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00387315
eigenvalues EBANDS = -638.28291835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.45319903 eV
energy without entropy = 3.44932588 energy(sigma->0) = 3.45190798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.9765719E+02 (-0.9731523E+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 = 1138.98428163
-Hartree energ DENC = -2930.65196541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67511002
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01176265
eigenvalues EBANDS = -735.94800268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.20399581 eV
energy without entropy = -94.21575846 energy(sigma->0) = -94.20791669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.4550758E+01 (-0.4539813E+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 = 1138.98428163
-Hartree energ DENC = -2930.65196541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67511002
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159795
eigenvalues EBANDS = -740.49859573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.75475355 eV
energy without entropy = -98.76635150 energy(sigma->0) = -98.75861954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9898653E-01 (-0.9894094E-01)
number of electron 50.0000022 magnetization
augmentation part 2.6624766 magnetization
Broyden mixing:
rms(total) = 0.21882E+01 rms(broyden)= 0.21873E+01
rms(prec ) = 0.26901E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.98428163
-Hartree energ DENC = -2930.65196541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67511002
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159757
eigenvalues EBANDS = -740.59758188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.85374008 eV
energy without entropy = -98.86533765 energy(sigma->0) = -98.85760594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8329869E+01 (-0.2866767E+01)
number of electron 50.0000018 magnetization
augmentation part 2.1166294 magnetization
Broyden mixing:
rms(total) = 0.11220E+01 rms(broyden)= 0.11216E+01
rms(prec ) = 0.12627E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1952
1.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.98428163
-Hartree energ DENC = -3029.33486863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.16904160
PAW double counting = 3066.02533441 -3004.35979092
entropy T*S EENTRO = 0.01512271
eigenvalues EBANDS = -638.65814283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52387084 eV
energy without entropy = -90.53899355 energy(sigma->0) = -90.52891175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8808790E+00 (-0.1795633E+00)
number of electron 50.0000016 magnetization
augmentation part 2.0295437 magnetization
Broyden mixing:
rms(total) = 0.46856E+00 rms(broyden)= 0.46849E+00
rms(prec ) = 0.57771E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2843
1.1327 1.4358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.98428163
-Hartree energ DENC = -3055.46538546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.26506280
PAW double counting = 4623.34020339 -4561.78733322
entropy T*S EENTRO = 0.01321636
eigenvalues EBANDS = -613.62818858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64299188 eV
energy without entropy = -89.65620824 energy(sigma->0) = -89.64739734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3917563E+00 (-0.6239410E-01)
number of electron 50.0000016 magnetization
augmentation part 2.0498135 magnetization
Broyden mixing:
rms(total) = 0.15550E+00 rms(broyden)= 0.15549E+00
rms(prec ) = 0.21945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4524
2.1410 1.1081 1.1081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.98428163
-Hartree energ DENC = -3070.31351003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49225385
PAW double counting = 5316.65957145 -5255.10213722
entropy T*S EENTRO = 0.01195106
eigenvalues EBANDS = -599.61879749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25123556 eV
energy without entropy = -89.26318662 energy(sigma->0) = -89.25521925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8287669E-01 (-0.1232812E-01)
number of electron 50.0000016 magnetization
augmentation part 2.0546962 magnetization
Broyden mixing:
rms(total) = 0.44701E-01 rms(broyden)= 0.44679E-01
rms(prec ) = 0.93532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4895
2.3696 1.1663 1.1663 1.2559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.98428163
-Hartree energ DENC = -3085.20789518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41143144
PAW double counting = 5565.71008206 -5504.19549602
entropy T*S EENTRO = 0.01199739
eigenvalues EBANDS = -585.51791137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16835887 eV
energy without entropy = -89.18035626 energy(sigma->0) = -89.17235800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1238085E-01 (-0.5068226E-02)
number of electron 50.0000016 magnetization
augmentation part 2.0425589 magnetization
Broyden mixing:
rms(total) = 0.34143E-01 rms(broyden)= 0.34129E-01
rms(prec ) = 0.61511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5728
2.3468 2.3468 0.9047 1.1328 1.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.98428163
-Hartree energ DENC = -3094.36198072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80046843
PAW double counting = 5622.47211051 -5560.97784009
entropy T*S EENTRO = 0.01226201
eigenvalues EBANDS = -576.72043099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15597803 eV
energy without entropy = -89.16824003 energy(sigma->0) = -89.16006536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.1370520E-02 (-0.1055067E-02)
number of electron 50.0000016 magnetization
augmentation part 2.0478933 magnetization
Broyden mixing:
rms(total) = 0.11673E-01 rms(broyden)= 0.11668E-01
rms(prec ) = 0.33190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5659
2.7473 2.2326 0.9536 1.1534 1.1542 1.1542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.98428163
-Hartree energ DENC = -3096.15120377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74717651
PAW double counting = 5558.42711085 -5496.89230397
entropy T*S EENTRO = 0.01224010
eigenvalues EBANDS = -574.91980109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15734855 eV
energy without entropy = -89.16958865 energy(sigma->0) = -89.16142858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2216457E-02 (-0.3556197E-03)
number of electron 50.0000016 magnetization
augmentation part 2.0489423 magnetization
Broyden mixing:
rms(total) = 0.12645E-01 rms(broyden)= 0.12643E-01
rms(prec ) = 0.24054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6062
2.7416 2.7416 0.9353 1.2820 1.2820 1.1304 1.1304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.98428163
-Hartree energ DENC = -3098.79669336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82300056
PAW double counting = 5560.87538285 -5499.33258194
entropy T*S EENTRO = 0.01225279
eigenvalues EBANDS = -572.36035873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15956500 eV
energy without entropy = -89.17181779 energy(sigma->0) = -89.16364927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 759
total energy-change (2. order) :-0.5919349E-02 (-0.2533838E-03)
number of electron 50.0000016 magnetization
augmentation part 2.0471308 magnetization
Broyden mixing:
rms(total) = 0.71437E-02 rms(broyden)= 0.71404E-02
rms(prec ) = 0.12915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7250
3.9868 2.4386 2.2435 0.9246 1.1023 1.1023 1.0011 1.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.98428163
-Hartree energ DENC = -3100.40863904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82877964
PAW double counting = 5553.43004126 -5491.88283632
entropy T*S EENTRO = 0.01232866
eigenvalues EBANDS = -570.76459137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16548435 eV
energy without entropy = -89.17781301 energy(sigma->0) = -89.16959391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2355654E-02 (-0.8010279E-04)
number of electron 50.0000016 magnetization
augmentation part 2.0465058 magnetization
Broyden mixing:
rms(total) = 0.55415E-02 rms(broyden)= 0.55408E-02
rms(prec ) = 0.88987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7895
4.7809 2.5825 2.3244 1.1909 1.1909 0.9060 1.0775 1.0261 1.0261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.98428163
-Hartree energ DENC = -3101.48477137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86158121
PAW double counting = 5562.30250203 -5500.75565192
entropy T*S EENTRO = 0.01232259
eigenvalues EBANDS = -569.72325536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16784001 eV
energy without entropy = -89.18016259 energy(sigma->0) = -89.17194754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.2803893E-02 (-0.7918797E-04)
number of electron 50.0000016 magnetization
augmentation part 2.0464996 magnetization
Broyden mixing:
rms(total) = 0.33726E-02 rms(broyden)= 0.33700E-02
rms(prec ) = 0.53059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7802
5.4969 2.6486 2.1790 1.4435 1.0522 1.0522 1.1473 1.1473 0.9036 0.7318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.98428163
-Hartree energ DENC = -3101.73991628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85804056
PAW double counting = 5559.37635285 -5497.83102770
entropy T*S EENTRO = 0.01230645
eigenvalues EBANDS = -569.46583260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17064390 eV
energy without entropy = -89.18295035 energy(sigma->0) = -89.17474605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1125540E-02 (-0.1307938E-04)
number of electron 50.0000016 magnetization
augmentation part 2.0469876 magnetization
Broyden mixing:
rms(total) = 0.24320E-02 rms(broyden)= 0.24315E-02
rms(prec ) = 0.37787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9169
6.1614 3.0192 2.4793 2.0136 1.1472 1.1472 0.9296 1.0528 1.0528 1.0411
1.0411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.98428163
-Hartree energ DENC = -3101.66938644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84847815
PAW double counting = 5557.91699943 -5496.37053597
entropy T*S EENTRO = 0.01230815
eigenvalues EBANDS = -569.52906559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17176944 eV
energy without entropy = -89.18407759 energy(sigma->0) = -89.17587216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.1257314E-02 (-0.1929394E-04)
number of electron 50.0000016 magnetization
augmentation part 2.0474656 magnetization
Broyden mixing:
rms(total) = 0.12975E-02 rms(broyden)= 0.12965E-02
rms(prec ) = 0.18753E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9303
6.6406 3.2207 2.4041 2.2942 1.4992 1.0260 1.0260 1.0926 1.0926 0.9055
0.9813 0.9813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.98428163
-Hartree energ DENC = -3101.68890819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84438873
PAW double counting = 5559.14829641 -5497.60174336
entropy T*S EENTRO = 0.01231177
eigenvalues EBANDS = -569.50680494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17302675 eV
energy without entropy = -89.18533852 energy(sigma->0) = -89.17713068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3485734E-03 (-0.5077600E-05)
number of electron 50.0000016 magnetization
augmentation part 2.0472115 magnetization
Broyden mixing:
rms(total) = 0.10013E-02 rms(broyden)= 0.10008E-02
rms(prec ) = 0.13582E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9329
7.1007 3.5304 2.5358 2.2152 1.0584 1.0584 1.3822 0.9300 0.9675 1.0929
1.0929 1.0814 1.0814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.98428163
-Hartree energ DENC = -3101.66388796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84369421
PAW double counting = 5560.29201793 -5498.74578219
entropy T*S EENTRO = 0.01231621
eigenvalues EBANDS = -569.53116635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17337533 eV
energy without entropy = -89.18569154 energy(sigma->0) = -89.17748073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1132535E-03 (-0.1126076E-05)
number of electron 50.0000016 magnetization
augmentation part 2.0471401 magnetization
Broyden mixing:
rms(total) = 0.42690E-03 rms(broyden)= 0.42673E-03
rms(prec ) = 0.62109E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9535
7.1725 3.6200 2.4354 1.9633 1.9633 1.9360 1.0435 1.0435 1.1015 1.1015
0.9231 0.9885 1.0283 1.0283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.98428163
-Hartree energ DENC = -3101.67735990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84430062
PAW double counting = 5560.57801595 -5499.03191392
entropy T*S EENTRO = 0.01231201
eigenvalues EBANDS = -569.51827617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17348858 eV
energy without entropy = -89.18580059 energy(sigma->0) = -89.17759258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 497
total energy-change (2. order) :-0.1133787E-03 (-0.3309843E-05)
number of electron 50.0000016 magnetization
augmentation part 2.0471110 magnetization
Broyden mixing:
rms(total) = 0.89036E-03 rms(broyden)= 0.88986E-03
rms(prec ) = 0.11309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9950
7.5887 4.5762 2.7090 2.3713 1.9429 1.5159 1.0801 1.0801 1.1326 1.1326
0.8844 0.9796 0.9796 0.9758 0.9758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.98428163
-Hartree energ DENC = -3101.67825984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84466235
PAW double counting = 5560.34922698 -5498.80319714
entropy T*S EENTRO = 0.01230764
eigenvalues EBANDS = -569.51777478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17360196 eV
energy without entropy = -89.18590960 energy(sigma->0) = -89.17770451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1685255E-04 (-0.4397517E-06)
number of electron 50.0000016 magnetization
augmentation part 2.0470890 magnetization
Broyden mixing:
rms(total) = 0.46296E-03 rms(broyden)= 0.46290E-03
rms(prec ) = 0.58366E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9469
7.6957 4.6746 2.7333 2.4514 1.9441 1.4504 1.1575 1.1575 1.1061 1.1061
0.9754 0.9754 0.9465 0.9465 0.9150 0.9150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.98428163
-Hartree energ DENC = -3101.67222212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84436491
PAW double counting = 5560.51188626 -5498.96582759
entropy T*S EENTRO = 0.01231097
eigenvalues EBANDS = -569.52356406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17361881 eV
energy without entropy = -89.18592978 energy(sigma->0) = -89.17772247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.7411692E-05 (-0.8450910E-06)
number of electron 50.0000016 magnetization
augmentation part 2.0470890 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.98428163
-Hartree energ DENC = -3101.67188825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84433180
PAW double counting = 5560.42934564 -5498.88328419
entropy T*S EENTRO = 0.01231315
eigenvalues EBANDS = -569.52387720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17362622 eV
energy without entropy = -89.18593938 energy(sigma->0) = -89.17773061
--------------------------------------------------------------------------------------------------------
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 -79.5245 2 -79.0719 3 -80.0900 4 -80.9666 5 -93.2657
6 -92.7831 7 -93.7330 8 -92.7548 9 -39.8002 10 -39.7041
11 -39.3598 12 -39.2975 13 -40.2497 14 -40.2508 15 -38.7711
16 -38.8521 17 -39.2240 18 -44.4611
E-fermi : -5.0901 XC(G=0): -2.5859 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4059 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.652 -16.725 -0.047 -0.023 0.016 0.059 0.028 -0.021
-16.725 20.521 0.060 0.029 -0.021 -0.075 -0.036 0.026
-0.047 0.060 -10.228 0.015 -0.042 12.631 -0.020 0.056
-0.023 0.029 0.015 -10.220 0.060 -0.020 12.619 -0.081
0.016 -0.021 -0.042 0.060 -10.301 0.056 -0.081 12.729
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0.028 -0.036 -0.020 12.619 -0.081 0.027 -15.501 0.109
-0.021 0.026 0.056 -0.081 12.729 -0.075 0.109 -15.648
total augmentation occupancy for first ion, spin component: 1
2.998 0.566 0.163 0.080 -0.058 0.066 0.032 -0.023
0.566 0.140 0.154 0.073 -0.053 0.031 0.015 -0.010
0.163 0.154 2.279 -0.032 0.078 0.295 -0.022 0.057
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-0.058 -0.053 0.078 -0.113 2.434 0.057 -0.082 0.395
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-0.023 -0.010 0.057 -0.082 0.395 0.016 -0.023 0.072
------------------------ 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 16.04686 1361.17625 -238.24098 -94.63283 -126.65990 -695.58477
Hartree 776.59186 1725.97372 599.10281 -52.90901 -78.23905 -479.91361
E(xc) -204.39250 -203.35742 -204.62804 -0.00915 -0.27186 -0.67918
Local -1378.87795 -3629.21074 -956.81039 141.70592 198.43275 1158.41745
n-local 13.30579 15.40338 15.10770 -2.88645 0.76897 2.38353
augment 8.09971 5.79743 8.23552 0.77862 0.25177 0.40603
Kinetic 760.20243 712.69962 767.61852 8.49766 5.71788 13.76617
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.4907440 -3.9846955 -2.0818114 0.5447615 0.0005554 -1.2043823
in kB -2.3884362 -6.3841889 -3.3354310 0.8728045 0.0008898 -1.9296340
external PRESSURE = -4.0360187 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
-----------------------------------------------------------------------------------------------
-.547E+02 0.200E+03 0.691E+02 0.614E+02 -.219E+03 -.783E+02 -.672E+01 0.193E+02 0.920E+01 0.220E-03 -.132E-02 -.600E-03
-.975E+02 -.368E+02 0.133E+03 0.922E+02 0.399E+02 -.140E+03 0.512E+01 -.308E+01 0.798E+01 -.880E-04 0.282E-03 -.681E-03
0.622E+02 0.722E+02 -.190E+03 -.549E+02 -.807E+02 0.207E+03 -.731E+01 0.846E+01 -.171E+02 -.624E-04 -.241E-03 0.668E-03
0.971E+02 -.104E+03 0.107E+02 -.876E+02 0.850E+02 -.237E+02 -.958E+01 0.188E+02 0.131E+02 -.250E-03 0.238E-03 -.182E-03
0.117E+03 0.146E+03 -.154E+02 -.119E+03 -.148E+03 0.137E+02 0.189E+01 0.242E+01 0.176E+01 -.125E-03 0.719E-04 0.140E-03
-.172E+03 0.665E+02 0.483E+02 0.175E+03 -.663E+02 -.485E+02 -.377E+01 -.507E+00 0.301E+00 -.203E-03 0.875E-03 -.481E-03
0.103E+03 -.784E+02 -.144E+03 -.105E+03 0.795E+02 0.147E+03 0.221E+01 -.114E+01 -.308E+01 -.643E-04 -.379E-03 0.279E-03
-.521E+02 -.148E+03 0.671E+02 0.608E+02 0.155E+03 -.706E+02 -.831E+01 -.704E+01 0.329E+01 0.338E-03 -.701E-03 -.339E-03
0.112E+02 0.415E+02 -.273E+02 -.112E+02 -.439E+02 0.290E+02 0.132E+00 0.258E+01 -.179E+01 -.210E-04 -.131E-03 0.165E-04
0.460E+02 0.155E+02 0.272E+02 -.484E+02 -.154E+02 -.291E+02 0.247E+01 -.162E+00 0.194E+01 -.111E-03 -.283E-04 -.945E-04
-.317E+02 0.207E+02 0.414E+02 0.329E+02 -.218E+02 -.441E+02 -.130E+01 0.115E+01 0.268E+01 0.108E-03 -.107E-03 -.159E-03
-.469E+02 0.741E+01 -.280E+02 0.490E+02 -.735E+01 0.304E+02 -.204E+01 0.516E-01 -.236E+01 0.147E-03 -.198E-04 0.489E-04
0.522E+02 -.131E+02 -.125E+02 -.555E+02 0.136E+02 0.125E+02 0.318E+01 -.567E+00 0.257E+00 -.129E-03 0.112E-05 0.402E-04
-.965E+01 -.235E+02 -.488E+02 0.111E+02 0.248E+02 0.515E+02 -.157E+01 -.130E+01 -.257E+01 0.388E-04 0.675E-04 0.126E-03
0.103E+02 -.447E+02 0.165E+02 -.113E+02 0.466E+02 -.168E+02 0.108E+01 -.209E+01 0.192E+00 0.387E-05 0.171E-03 -.480E-04
-.129E+02 -.228E+02 0.461E+02 0.137E+02 0.234E+02 -.491E+02 -.598E+00 -.541E+00 0.291E+01 0.919E-04 0.458E-04 -.120E-03
-.389E+02 -.300E+02 -.215E+02 0.411E+02 0.311E+02 0.236E+02 -.205E+01 -.104E+01 -.210E+01 0.369E-04 0.906E-04 -.556E-05
0.430E+02 -.957E+02 0.119E+02 -.453E+02 0.103E+03 -.133E+02 0.189E+01 -.716E+01 0.151E+01 -.843E-04 0.281E-03 -.314E-04
-----------------------------------------------------------------------------------------------
0.253E+02 -.281E+02 -.161E+02 0.213E-13 -.426E-13 0.302E-13 -.253E+02 0.281E+02 0.161E+02 -.152E-03 -.807E-03 -.142E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71256 2.25051 4.89417 -0.017296 0.132907 -0.055865
5.31048 4.81741 4.19963 -0.227341 0.057329 0.003027
3.26578 3.57107 6.74993 -0.013961 -0.056247 -0.103464
3.42395 5.95798 5.44016 -0.039697 -0.151354 0.063444
3.32577 2.23444 5.75263 -0.144791 0.039856 0.041818
5.89794 3.33480 4.45170 0.023204 -0.284157 0.124889
2.87810 5.14736 6.82551 -0.023273 -0.056583 -0.024884
5.00888 6.47983 4.28579 0.405197 0.175472 -0.261456
3.26257 1.00841 6.61058 0.070989 0.221740 -0.086349
2.14899 2.31537 4.83816 0.036989 -0.044005 0.006028
6.50175 2.79670 3.20665 -0.005127 -0.000974 -0.048656
6.87626 3.32199 5.57607 0.087402 0.114504 -0.008627
1.42211 5.40701 6.73309 -0.142470 -0.098424 0.280353
3.57034 5.74287 7.98966 -0.076147 -0.003224 0.132692
4.02417 7.73140 4.35387 0.088729 -0.218095 -0.154408
5.31813 6.74555 2.84814 0.171449 0.055746 -0.078313
5.98867 6.96283 5.29101 0.152657 0.052385 0.008496
3.16443 6.89965 5.26381 -0.346513 0.063124 0.161274
-----------------------------------------------------------------------------------
total drift: 0.000368 -0.016396 0.000062
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.1736262233 eV
energy without entropy= -89.1859393761 energy(sigma->0) = -89.17773061
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.965 0.005 4.209
2 1.233 2.980 0.004 4.217
3 1.236 2.969 0.005 4.211
4 1.249 2.963 0.009 4.220
5 0.672 0.949 0.299 1.920
6 0.669 0.958 0.313 1.941
7 0.679 0.957 0.289 1.925
8 0.659 0.902 0.231 1.792
9 0.150 0.001 0.000 0.151
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.150
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.142 0.006 0.000 0.148
--------------------------------------------------
tot 9.14 15.65 1.16 25.95
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): 157.810
User time (sec): 156.938
System time (sec): 0.872
Elapsed time (sec): 157.937
Maximum memory used (kb): 892860.
Average memory used (kb): N/A
Minor page faults: 164897
Major page faults: 0
Voluntary context switches: 2268