iterations/neb0_image07_iter49_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:45:33
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 0.219 0.482- 6 1.64 5 1.65
2 0.549 0.463 0.401- 8 1.64 6 1.64
3 0.334 0.355 0.673- 5 1.64 7 1.65
4 0.365 0.590 0.549- 7 1.66 8 1.67
5 0.332 0.225 0.572- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.599 0.313 0.443- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.297 0.516 0.681- 14 1.49 13 1.50 3 1.65 4 1.66
8 0.501 0.611 0.455- 16 1.49 17 1.50 2 1.64 4 1.67
9 0.329 0.107 0.660- 5 1.48
10 0.215 0.234 0.479- 5 1.49
11 0.663 0.251 0.325- 6 1.48
12 0.694 0.330 0.556- 6 1.49
13 0.149 0.535 0.679- 7 1.50
14 0.352 0.571 0.808- 7 1.49
15 0.345 0.810 0.418- 18 0.75
16 0.488 0.684 0.326- 8 1.49
17 0.601 0.681 0.542- 8 1.50
18 0.328 0.779 0.484- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470219910 0.218785550 0.482352520
0.548643870 0.463387660 0.400861780
0.333829990 0.354893410 0.672519590
0.365450330 0.590318010 0.549283300
0.331954820 0.225296910 0.571530740
0.598698140 0.312967450 0.442680750
0.297038500 0.515527540 0.680755010
0.501340260 0.610527640 0.454817680
0.328675050 0.107074720 0.659781670
0.215051150 0.234034100 0.479359690
0.663384250 0.250765980 0.324742940
0.693762250 0.329723740 0.556436220
0.148523660 0.535226270 0.678757500
0.351728530 0.570548860 0.808276300
0.344880950 0.810107890 0.417547570
0.487609480 0.683756050 0.325856410
0.600938120 0.680639240 0.541819360
0.328356880 0.778936930 0.483678940
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)
0.47021991 0.21878555 0.48235252
0.54864387 0.46338766 0.40086178
0.33382999 0.35489341 0.67251959
0.36545033 0.59031801 0.54928330
0.33195482 0.22529691 0.57153074
0.59869814 0.31296745 0.44268075
0.29703850 0.51552754 0.68075501
0.50134026 0.61052764 0.45481768
0.32867505 0.10707472 0.65978167
0.21505115 0.23403410 0.47935969
0.66338425 0.25076598 0.32474294
0.69376225 0.32972374 0.55643622
0.14852366 0.53522627 0.67875750
0.35172853 0.57054886 0.80827630
0.34488095 0.81010789 0.41754757
0.48760948 0.68375605 0.32585641
0.60093812 0.68063924 0.54181936
0.32835688 0.77893693 0.48367894
position of ions in cartesian coordinates (Angst):
4.70219910 2.18785550 4.82352520
5.48643870 4.63387660 4.00861780
3.33829990 3.54893410 6.72519590
3.65450330 5.90318010 5.49283300
3.31954820 2.25296910 5.71530740
5.98698140 3.12967450 4.42680750
2.97038500 5.15527540 6.80755010
5.01340260 6.10527640 4.54817680
3.28675050 1.07074720 6.59781670
2.15051150 2.34034100 4.79359690
6.63384250 2.50765980 3.24742940
6.93762250 3.29723740 5.56436220
1.48523660 5.35226270 6.78757500
3.51728530 5.70548860 8.08276300
3.44880950 8.10107890 4.17547570
4.87609480 6.83756050 3.25856410
6.00938120 6.80639240 5.41819360
3.28356880 7.78936930 4.83678940
--------------------------------------------------------------------------------------------------------
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 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3738888E+03 (-0.1430790E+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 = 1120.28397715
-Hartree energ DENC = -2911.67303043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.35647017
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00562672
eigenvalues EBANDS = -267.80908717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.88877443 eV
energy without entropy = 373.88314771 energy(sigma->0) = 373.88689886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3700841E+03 (-0.3572001E+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 = 1120.28397715
-Hartree energ DENC = -2911.67303043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.35647017
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00466106
eigenvalues EBANDS = -637.89224374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.80465220 eV
energy without entropy = 3.79999114 energy(sigma->0) = 3.80309851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1000807E+03 (-0.9974174E+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 = 1120.28397715
-Hartree energ DENC = -2911.67303043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.35647017
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01523518
eigenvalues EBANDS = -737.98356764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.27609757 eV
energy without entropy = -96.29133276 energy(sigma->0) = -96.28117597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4437702E+01 (-0.4427016E+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 = 1120.28397715
-Hartree energ DENC = -2911.67303043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.35647017
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01985297
eigenvalues EBANDS = -742.42588777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.71379992 eV
energy without entropy = -100.73365288 energy(sigma->0) = -100.72041757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8811268E-01 (-0.8807764E-01)
number of electron 50.0000096 magnetization
augmentation part 2.6938457 magnetization
Broyden mixing:
rms(total) = 0.22579E+01 rms(broyden)= 0.22570E+01
rms(prec ) = 0.27604E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.28397715
-Hartree energ DENC = -2911.67303043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.35647017
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01945734
eigenvalues EBANDS = -742.51360482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.80191260 eV
energy without entropy = -100.82136994 energy(sigma->0) = -100.80839838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.8572032E+01 (-0.3057739E+01)
number of electron 50.0000081 magnetization
augmentation part 2.1261984 magnetization
Broyden mixing:
rms(total) = 0.11814E+01 rms(broyden)= 0.11810E+01
rms(prec ) = 0.13140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
1.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.28397715
-Hartree energ DENC = -3013.24625656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.10114999
PAW double counting = 3139.65588113 -3078.02869208
entropy T*S EENTRO = 0.02267097
eigenvalues EBANDS = -637.65376239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.22988061 eV
energy without entropy = -92.25255158 energy(sigma->0) = -92.23743760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8596854E+00 (-0.1656713E+00)
number of electron 50.0000080 magnetization
augmentation part 2.0392210 magnetization
Broyden mixing:
rms(total) = 0.48148E+00 rms(broyden)= 0.48141E+00
rms(prec ) = 0.58674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
1.1118 1.4401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.28397715
-Hartree energ DENC = -3039.76376328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23731279
PAW double counting = 4827.75337126 -4766.24442764
entropy T*S EENTRO = 0.01893063
eigenvalues EBANDS = -612.29074725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.37019516 eV
energy without entropy = -91.38912579 energy(sigma->0) = -91.37650537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3829923E+00 (-0.5663073E-01)
number of electron 50.0000081 magnetization
augmentation part 2.0590635 magnetization
Broyden mixing:
rms(total) = 0.16264E+00 rms(broyden)= 0.16262E+00
rms(prec ) = 0.22344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
2.1780 1.1100 1.1100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.28397715
-Hartree energ DENC = -3055.59525405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52371753
PAW double counting = 5584.23419550 -5522.73135992
entropy T*S EENTRO = 0.01592478
eigenvalues EBANDS = -597.35355503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98720286 eV
energy without entropy = -91.00312764 energy(sigma->0) = -90.99251112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8543267E-01 (-0.1303104E-01)
number of electron 50.0000080 magnetization
augmentation part 2.0607501 magnetization
Broyden mixing:
rms(total) = 0.43055E-01 rms(broyden)= 0.43033E-01
rms(prec ) = 0.87585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5872
2.4708 1.0934 1.0934 1.6914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.28397715
-Hartree energ DENC = -3071.58029078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51590997
PAW double counting = 5874.25082118 -5812.80201000
entropy T*S EENTRO = 0.01544744
eigenvalues EBANDS = -582.22077633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.90177019 eV
energy without entropy = -90.91721763 energy(sigma->0) = -90.90691934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1025796E-01 (-0.4845819E-02)
number of electron 50.0000080 magnetization
augmentation part 2.0502401 magnetization
Broyden mixing:
rms(total) = 0.31389E-01 rms(broyden)= 0.31376E-01
rms(prec ) = 0.54537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6336
2.4598 2.4598 0.9467 1.1509 1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.28397715
-Hartree energ DENC = -3081.98715913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92656901
PAW double counting = 5891.84391427 -5830.41027696
entropy T*S EENTRO = 0.01576537
eigenvalues EBANDS = -572.19945313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89151223 eV
energy without entropy = -90.90727760 energy(sigma->0) = -90.89676735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4860183E-02 (-0.1432110E-02)
number of electron 50.0000080 magnetization
augmentation part 2.0581593 magnetization
Broyden mixing:
rms(total) = 0.16191E-01 rms(broyden)= 0.16182E-01
rms(prec ) = 0.31607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6070
2.6259 2.3828 0.9219 1.1452 1.1452 1.4212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.28397715
-Hartree energ DENC = -3082.97112548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81243778
PAW double counting = 5800.74343842 -5739.26101686
entropy T*S EENTRO = 0.01567341
eigenvalues EBANDS = -571.15490801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89637241 eV
energy without entropy = -90.91204582 energy(sigma->0) = -90.90159688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2289950E-02 (-0.2772263E-03)
number of electron 50.0000080 magnetization
augmentation part 2.0589790 magnetization
Broyden mixing:
rms(total) = 0.14328E-01 rms(broyden)= 0.14327E-01
rms(prec ) = 0.23480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7178
3.2934 2.6284 1.7829 0.9838 1.0557 1.1403 1.1403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.28397715
-Hartree energ DENC = -3085.52981632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89577746
PAW double counting = 5816.58990919 -5755.10453272
entropy T*S EENTRO = 0.01555527
eigenvalues EBANDS = -568.68468358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89866236 eV
energy without entropy = -90.91421763 energy(sigma->0) = -90.90384745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.4244705E-02 (-0.3805777E-03)
number of electron 50.0000080 magnetization
augmentation part 2.0541682 magnetization
Broyden mixing:
rms(total) = 0.65267E-02 rms(broyden)= 0.65177E-02
rms(prec ) = 0.11062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7348
3.9302 2.4052 2.2948 0.9542 1.1030 1.1030 1.0441 1.0441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.28397715
-Hartree energ DENC = -3087.85158104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94669306
PAW double counting = 5829.32373622 -5767.84250448
entropy T*S EENTRO = 0.01557327
eigenvalues EBANDS = -566.41395245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.90290707 eV
energy without entropy = -90.91848034 energy(sigma->0) = -90.90809816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1879758E-02 (-0.4600033E-04)
number of electron 50.0000080 magnetization
augmentation part 2.0544800 magnetization
Broyden mixing:
rms(total) = 0.47899E-02 rms(broyden)= 0.47895E-02
rms(prec ) = 0.78023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9227
5.3733 2.7056 2.3982 1.3831 0.9352 1.1560 1.1560 1.0986 1.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.28397715
-Hartree energ DENC = -3088.34644165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95579369
PAW double counting = 5832.86618016 -5771.38309882
entropy T*S EENTRO = 0.01560906
eigenvalues EBANDS = -565.93195762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.90478682 eV
energy without entropy = -90.92039589 energy(sigma->0) = -90.90998985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.3324068E-02 (-0.6122025E-04)
number of electron 50.0000080 magnetization
augmentation part 2.0549946 magnetization
Broyden mixing:
rms(total) = 0.29124E-02 rms(broyden)= 0.29106E-02
rms(prec ) = 0.43096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9045
6.0518 2.7231 2.3464 1.8169 1.0550 1.0550 1.0926 1.0926 0.9056 0.9056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.28397715
-Hartree energ DENC = -3088.64301627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95135056
PAW double counting = 5829.26020465 -5767.77876941
entropy T*S EENTRO = 0.01568294
eigenvalues EBANDS = -565.63269170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.90811089 eV
energy without entropy = -90.92379383 energy(sigma->0) = -90.91333854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.7723497E-03 (-0.9453499E-05)
number of electron 50.0000080 magnetization
augmentation part 2.0555662 magnetization
Broyden mixing:
rms(total) = 0.18388E-02 rms(broyden)= 0.18383E-02
rms(prec ) = 0.28774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8778
6.2535 2.7731 2.4813 1.8331 1.0714 1.0714 0.9136 1.0144 1.0144 1.1150
1.1150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.28397715
-Hartree energ DENC = -3088.56119409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94212232
PAW double counting = 5825.46668005 -5763.98366722
entropy T*S EENTRO = 0.01567195
eigenvalues EBANDS = -565.70762460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.90888324 eV
energy without entropy = -90.92455519 energy(sigma->0) = -90.91410723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.6872436E-03 (-0.9602840E-05)
number of electron 50.0000080 magnetization
augmentation part 2.0556490 magnetization
Broyden mixing:
rms(total) = 0.97754E-03 rms(broyden)= 0.97601E-03
rms(prec ) = 0.16119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0081
7.0691 3.4375 2.5371 2.3070 1.5307 1.0806 1.0806 1.0926 1.0926 0.9145
0.9777 0.9777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.28397715
-Hartree energ DENC = -3088.55795176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94091280
PAW double counting = 5827.50666115 -5766.02352574
entropy T*S EENTRO = 0.01562962
eigenvalues EBANDS = -565.71042491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.90957049 eV
energy without entropy = -90.92520011 energy(sigma->0) = -90.91478036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 589
total energy-change (2. order) :-0.4531578E-03 (-0.4276654E-05)
number of electron 50.0000080 magnetization
augmentation part 2.0556152 magnetization
Broyden mixing:
rms(total) = 0.98745E-03 rms(broyden)= 0.98733E-03
rms(prec ) = 0.12576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0182
7.3567 3.8597 2.5425 2.4261 1.7206 1.0688 1.0688 1.0869 1.0869 1.0794
1.0794 0.9307 0.9307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.28397715
-Hartree energ DENC = -3088.49689680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93697499
PAW double counting = 5826.71015652 -5765.22704587
entropy T*S EENTRO = 0.01563655
eigenvalues EBANDS = -565.76797739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91002364 eV
energy without entropy = -90.92566020 energy(sigma->0) = -90.91523583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.8577555E-04 (-0.8252355E-06)
number of electron 50.0000080 magnetization
augmentation part 2.0555228 magnetization
Broyden mixing:
rms(total) = 0.43276E-03 rms(broyden)= 0.43259E-03
rms(prec ) = 0.58462E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0670
7.5238 4.4104 2.5916 2.5916 2.0339 1.1182 1.1182 1.3271 1.0998 1.0998
0.9571 0.9385 1.0640 1.0640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.28397715
-Hartree energ DENC = -3088.49731323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93735896
PAW double counting = 5827.15469080 -5765.67167520
entropy T*S EENTRO = 0.01565590
eigenvalues EBANDS = -565.76795498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91010942 eV
energy without entropy = -90.92576532 energy(sigma->0) = -90.91532805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 427
total energy-change (2. order) :-0.6542342E-04 (-0.1659265E-05)
number of electron 50.0000080 magnetization
augmentation part 2.0553628 magnetization
Broyden mixing:
rms(total) = 0.44676E-03 rms(broyden)= 0.44627E-03
rms(prec ) = 0.56119E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0398
7.7407 4.5879 2.7399 2.4482 1.8065 1.1349 1.1349 1.5212 1.1626 1.1626
1.1727 1.1727 0.8904 0.9606 0.9606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.28397715
-Hartree energ DENC = -3088.50976396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93873618
PAW double counting = 5827.56270855 -5766.08007884
entropy T*S EENTRO = 0.01567208
eigenvalues EBANDS = -565.75657719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91017484 eV
energy without entropy = -90.92584692 energy(sigma->0) = -90.91539887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.8559493E-05 (-0.1910154E-06)
number of electron 50.0000080 magnetization
augmentation part 2.0553628 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.28397715
-Hartree energ DENC = -3088.50837660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93854916
PAW double counting = 5827.44098068 -5765.95830052
entropy T*S EENTRO = 0.01565958
eigenvalues EBANDS = -565.75782405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91018340 eV
energy without entropy = -90.92584299 energy(sigma->0) = -90.91540326
--------------------------------------------------------------------------------------------------------
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 -79.6840 2 -79.6514 3 -79.7196 4 -79.6845 5 -93.1213
6 -93.0787 7 -93.2662 8 -93.1958 9 -39.6705 10 -39.7224
11 -39.6663 12 -39.6400 13 -39.7446 14 -39.7505 15 -40.3175
16 -39.6257 17 -39.6633 18 -40.4790
E-fermi : -5.7399 XC(G=0): -2.5724 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3148 2.00000
2 -23.7834 2.00000
3 -23.7519 2.00000
4 -23.1983 2.00000
5 -14.2480 2.00000
6 -13.0216 2.00000
7 -13.0044 2.00000
8 -11.0134 2.00000
9 -10.4963 2.00000
10 -9.9590 2.00000
11 -9.5959 2.00000
12 -9.2721 2.00000
13 -9.1953 2.00000
14 -8.9149 2.00000
15 -8.5080 2.00000
16 -8.4396 2.00000
17 -8.0152 2.00000
18 -7.6165 2.00000
19 -7.5556 2.00000
20 -7.1089 2.00000
21 -6.9033 2.00000
22 -6.6545 2.00000
23 -6.2235 2.00332
24 -6.1666 2.01015
25 -5.9026 1.98682
26 0.1628 0.00000
27 0.3321 0.00000
28 0.4349 0.00000
29 0.6213 0.00000
30 0.7712 0.00000
31 1.2979 0.00000
32 1.4377 0.00000
33 1.4996 0.00000
34 1.5473 0.00000
35 1.7555 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3152 2.00000
2 -23.7840 2.00000
3 -23.7524 2.00000
4 -23.1988 2.00000
5 -14.2482 2.00000
6 -13.0218 2.00000
7 -13.0049 2.00000
8 -11.0140 2.00000
9 -10.4954 2.00000
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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
13.677 -16.758 -0.048 -0.024 0.004 0.060 0.030 -0.005
-16.758 20.563 0.060 0.030 -0.005 -0.076 -0.038 0.006
-0.048 0.060 -10.253 0.010 -0.038 12.665 -0.013 0.051
-0.024 0.030 0.010 -10.250 0.059 -0.013 12.662 -0.078
0.004 -0.005 -0.038 0.059 -10.344 0.051 -0.078 12.787
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0.030 -0.038 -0.013 12.662 -0.078 0.017 -15.560 0.105
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total augmentation occupancy for first ion, spin component: 1
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-0.005 -0.003 0.052 -0.081 0.409 0.015 -0.023 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 38.64355 1267.47559 -185.83732 -70.78060 -34.87331 -721.23728
Hartree 761.79337 1713.08977 613.61260 -54.54473 -31.63153 -472.24618
E(xc) -204.65428 -203.97552 -204.76552 -0.12607 -0.11510 -0.60586
Local -1381.15535 -3540.59547 -1012.95897 124.42611 64.59141 1171.35767
n-local 14.39259 14.30016 15.66575 0.65052 1.17113 -0.08762
augment 7.64226 6.98424 7.71288 -0.04749 -0.11598 0.76117
Kinetic 752.54036 735.07279 754.63064 -1.06087 0.43248 22.94240
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2644330 -0.1153797 -4.4068878 -1.4831381 -0.5408984 0.8842955
in kB -5.2302005 -0.1848587 -7.0606158 -2.3762502 -0.8666152 1.4167982
external PRESSURE = -4.1585583 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.361E+02 0.200E+03 0.715E+02 0.377E+02 -.219E+03 -.812E+02 -.161E+01 0.194E+02 0.976E+01 0.139E-03 -.119E-02 -.365E-03
-.110E+03 -.408E+02 0.173E+03 0.109E+03 0.416E+02 -.193E+03 0.886E+00 -.933E+00 0.199E+02 0.354E-03 -.120E-03 -.362E-03
0.606E+02 0.669E+02 -.192E+03 -.531E+02 -.729E+02 0.211E+03 -.769E+01 0.630E+01 -.181E+02 0.511E-03 -.757E-03 0.159E-02
0.958E+02 -.148E+03 -.687E-01 -.108E+03 0.158E+03 -.676E+01 0.120E+02 -.977E+01 0.696E+01 -.664E-04 0.613E-03 0.248E-03
0.123E+03 0.140E+03 -.825E+01 -.125E+03 -.142E+03 0.886E+01 0.247E+01 0.207E+01 -.567E+00 0.717E-03 0.910E-03 0.797E-03
-.174E+03 0.737E+02 0.371E+02 0.178E+03 -.739E+02 -.372E+02 -.307E+01 0.240E+00 -.140E-01 -.465E-03 -.860E-03 0.185E-03
0.109E+03 -.825E+02 -.141E+03 -.111E+03 0.835E+02 0.143E+03 0.192E+01 -.903E+00 -.306E+01 0.190E-03 -.165E-02 0.615E-03
-.788E+02 -.154E+03 0.525E+02 0.826E+02 0.156E+03 -.542E+02 -.381E+01 -.204E+01 0.181E+01 0.323E-03 0.507E-03 -.951E-04
0.114E+02 0.423E+02 -.292E+02 -.115E+02 -.452E+02 0.312E+02 0.527E-01 0.259E+01 -.198E+01 0.179E-04 -.177E-04 0.658E-04
0.465E+02 0.139E+02 0.270E+02 -.489E+02 -.137E+02 -.290E+02 0.247E+01 -.177E+00 0.195E+01 -.242E-04 -.151E-04 0.149E-04
-.328E+02 0.237E+02 0.388E+02 0.343E+02 -.251E+02 -.414E+02 -.140E+01 0.135E+01 0.258E+01 0.354E-04 -.115E-03 -.109E-03
-.463E+02 0.518E+01 -.292E+02 0.482E+02 -.497E+01 0.317E+02 -.201E+01 -.382E+00 -.237E+01 0.581E-04 -.153E-04 0.105E-03
0.508E+02 -.130E+02 -.128E+02 -.537E+02 0.134E+02 0.126E+02 0.310E+01 -.409E+00 0.524E-02 -.105E-03 -.446E-04 0.123E-03
-.522E+01 -.223E+02 -.489E+02 0.644E+01 0.234E+02 0.514E+02 -.113E+01 -.117E+01 -.272E+01 0.250E-04 -.200E-04 0.122E-03
0.812E+01 -.292E+02 0.308E+02 -.720E+01 0.317E+02 -.354E+02 -.106E+01 -.212E+01 0.451E+01 0.461E-04 0.869E-04 0.437E-04
-.401E+01 -.314E+02 0.444E+02 0.354E+01 0.329E+02 -.470E+02 0.204E+00 -.153E+01 0.280E+01 0.494E-04 0.149E-03 -.127E-03
-.396E+02 -.325E+02 -.199E+02 0.417E+02 0.339E+02 0.216E+02 -.205E+01 -.150E+01 -.181E+01 0.526E-04 0.101E-03 0.544E-04
0.213E+02 -.241E+02 -.870E+01 -.227E+02 0.224E+02 0.132E+02 0.124E+01 0.215E+01 -.453E+01 0.404E-04 0.145E-03 0.958E-05
-----------------------------------------------------------------------------------------------
-.483E+00 -.132E+02 -.152E+02 0.711E-14 -.711E-14 -.124E-12 0.499E+00 0.132E+02 0.151E+02 0.190E-02 -.229E-02 0.292E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70220 2.18786 4.82353 -0.047062 -0.007961 0.087060
5.48644 4.63388 4.00862 0.200714 -0.153288 0.048165
3.33830 3.54893 6.72520 -0.141229 0.317252 0.177611
3.65450 5.90318 5.49283 0.046782 -0.264046 0.126875
3.31955 2.25297 5.71531 0.083128 -0.069652 0.052159
5.98698 3.12967 4.42681 0.135924 0.032107 -0.064870
2.97038 5.15528 6.80755 0.188577 0.022162 -0.346926
5.01340 6.10528 4.54818 -0.071093 -0.044984 0.106842
3.28675 1.07075 6.59782 -0.061834 -0.216844 -0.014208
2.15051 2.34034 4.79360 0.033310 -0.025183 0.008369
6.63384 2.50766 3.24743 0.025132 -0.026650 -0.015629
6.93762 3.29724 5.56436 -0.038549 -0.168210 0.064824
1.48524 5.35226 6.78758 0.189989 -0.010771 -0.164502
3.51729 5.70549 8.08276 0.081084 -0.068238 -0.131139
3.44881 8.10108 4.17548 -0.138104 0.442697 -0.068190
4.87609 6.83756 3.25856 -0.266619 -0.004410 0.218614
6.00938 6.80639 5.41819 0.033126 -0.170094 -0.067195
3.28357 7.78937 4.83679 -0.253276 0.416113 -0.017861
-----------------------------------------------------------------------------------
total drift: 0.018853 0.004349 -0.010970
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.9101834021 eV
energy without entropy= -90.9258429855 energy(sigma->0) = -90.91540326
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.970 0.005 4.213
2 1.238 2.977 0.005 4.220
3 1.237 2.970 0.005 4.213
4 1.235 2.965 0.005 4.205
5 0.675 0.960 0.305 1.940
6 0.673 0.963 0.309 1.944
7 0.670 0.942 0.294 1.906
8 0.672 0.943 0.298 1.913
9 0.154 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.151
14 0.151 0.001 0.000 0.152
15 0.160 0.001 0.000 0.161
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.70 1.23 26.09
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): 152.471
User time (sec): 151.703
System time (sec): 0.768
Elapsed time (sec): 152.650
Maximum memory used (kb): 884504.
Average memory used (kb): N/A
Minor page faults: 152435
Major page faults: 0
Voluntary context switches: 2614