iterations/neb0_image08_iter54_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 22:59:34
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.215 0.487- 6 1.65 5 1.65
2 0.556 0.458 0.401- 8 1.64 6 1.64
3 0.332 0.355 0.674- 7 1.65 5 1.65
4 0.366 0.588 0.544- 7 1.64 8 1.65
5 0.334 0.221 0.578- 9 1.49 10 1.50 1 1.65 3 1.65
6 0.601 0.306 0.444- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.298 0.516 0.674- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.503 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.333 0.103 0.669- 5 1.49
10 0.216 0.224 0.486- 5 1.50
11 0.662 0.242 0.325- 6 1.48
12 0.698 0.319 0.557- 6 1.49
13 0.150 0.537 0.667- 7 1.49
14 0.354 0.574 0.800- 7 1.49
15 0.333 0.835 0.415- 18 0.76
16 0.478 0.682 0.330- 8 1.48
17 0.605 0.671 0.540- 8 1.49
18 0.320 0.819 0.488- 15 0.76
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)
0.471652060 0.214758710 0.487235660
0.555662270 0.458498850 0.401233240
0.332338580 0.355336810 0.674009040
0.365542320 0.588282090 0.543596580
0.333970990 0.220883690 0.577825830
0.601471270 0.306465980 0.443574770
0.297598730 0.516370540 0.674104240
0.503214590 0.604861130 0.453772130
0.333053930 0.103420880 0.668773240
0.216046540 0.223739020 0.485698430
0.662303180 0.241900030 0.324518720
0.697615800 0.319458660 0.557288440
0.149916360 0.537328260 0.666771540
0.353674360 0.574023720 0.799818030
0.333181060 0.834823980 0.414768950
0.477531070 0.682022530 0.330451100
0.605242570 0.671142340 0.539600090
0.320070440 0.819200730 0.488017960
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)
0.47165206 0.21475871 0.48723566
0.55566227 0.45849885 0.40123324
0.33233858 0.35533681 0.67400904
0.36554232 0.58828209 0.54359658
0.33397099 0.22088369 0.57782583
0.60147127 0.30646598 0.44357477
0.29759873 0.51637054 0.67410424
0.50321459 0.60486113 0.45377213
0.33305393 0.10342088 0.66877324
0.21604654 0.22373902 0.48569843
0.66230318 0.24190003 0.32451872
0.69761580 0.31945866 0.55728844
0.14991636 0.53732826 0.66677154
0.35367436 0.57402372 0.79981803
0.33318106 0.83482398 0.41476895
0.47753107 0.68202253 0.33045110
0.60524257 0.67114234 0.53960009
0.32007044 0.81920073 0.48801796
position of ions in cartesian coordinates (Angst):
4.71652060 2.14758710 4.87235660
5.55662270 4.58498850 4.01233240
3.32338580 3.55336810 6.74009040
3.65542320 5.88282090 5.43596580
3.33970990 2.20883690 5.77825830
6.01471270 3.06465980 4.43574770
2.97598730 5.16370540 6.74104240
5.03214590 6.04861130 4.53772130
3.33053930 1.03420880 6.68773240
2.16046540 2.23739020 4.85698430
6.62303180 2.41900030 3.24518720
6.97615800 3.19458660 5.57288440
1.49916360 5.37328260 6.66771540
3.53674360 5.74023720 7.99818030
3.33181060 8.34823980 4.14768950
4.77531070 6.82022530 3.30451100
6.05242570 6.71142340 5.39600090
3.20070440 8.19200730 4.88017960
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1343
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 : 624
total energy-change (2. order) : 0.3753876E+03 (-0.1427477E+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 = 1094.71234939
-Hartree energ DENC = -2886.78141666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17108714
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00620901
eigenvalues EBANDS = -265.44542969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.38761719 eV
energy without entropy = 375.38140817 energy(sigma->0) = 375.38554751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3716241E+03 (-0.3579854E+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 = 1094.71234939
-Hartree energ DENC = -2886.78141666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17108714
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00533487
eigenvalues EBANDS = -637.06865916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.76351357 eV
energy without entropy = 3.75817870 energy(sigma->0) = 3.76173528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1003196E+03 (-0.9998727E+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 = 1094.71234939
-Hartree energ DENC = -2886.78141666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17108714
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01543446
eigenvalues EBANDS = -737.39838942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.55611711 eV
energy without entropy = -96.57155156 energy(sigma->0) = -96.56126193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4461671E+01 (-0.4451495E+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 = 1094.71234939
-Hartree energ DENC = -2886.78141666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17108714
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02105920
eigenvalues EBANDS = -741.86568511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.01778805 eV
energy without entropy = -101.03884725 energy(sigma->0) = -101.02480778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8840440E-01 (-0.8836792E-01)
number of electron 49.9999894 magnetization
augmentation part 2.6929306 magnetization
Broyden mixing:
rms(total) = 0.22587E+01 rms(broyden)= 0.22578E+01
rms(prec ) = 0.27607E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.71234939
-Hartree energ DENC = -2886.78141666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17108714
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02063640
eigenvalues EBANDS = -741.95366671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.10619245 eV
energy without entropy = -101.12682885 energy(sigma->0) = -101.11307125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8572207E+01 (-0.3078162E+01)
number of electron 49.9999910 magnetization
augmentation part 2.1239086 magnetization
Broyden mixing:
rms(total) = 0.11829E+01 rms(broyden)= 0.11826E+01
rms(prec ) = 0.13149E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1878
1.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.71234939
-Hartree energ DENC = -2988.23938711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94724876
PAW double counting = 3145.33054892 -3083.70634615
entropy T*S EENTRO = 0.01877610
eigenvalues EBANDS = -637.23232642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.53398531 eV
energy without entropy = -92.55276141 energy(sigma->0) = -92.54024401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8518545E+00 (-0.1669799E+00)
number of electron 49.9999911 magnetization
augmentation part 2.0385392 magnetization
Broyden mixing:
rms(total) = 0.48008E+00 rms(broyden)= 0.48001E+00
rms(prec ) = 0.58459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
1.1134 1.4399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.71234939
-Hartree energ DENC = -3014.43277546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08604780
PAW double counting = 4840.00894595 -4778.50224709
entropy T*S EENTRO = 0.01647608
eigenvalues EBANDS = -612.20607870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68213083 eV
energy without entropy = -91.69860691 energy(sigma->0) = -91.68762286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3773304E+00 (-0.5571971E-01)
number of electron 49.9999911 magnetization
augmentation part 2.0583589 magnetization
Broyden mixing:
rms(total) = 0.16202E+00 rms(broyden)= 0.16200E+00
rms(prec ) = 0.22194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.1890 1.1096 1.1096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.71234939
-Hartree energ DENC = -3030.16600033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37946482
PAW double counting = 5603.26590782 -5541.76644812
entropy T*S EENTRO = 0.01501564
eigenvalues EBANDS = -597.38024085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30480043 eV
energy without entropy = -91.31981607 energy(sigma->0) = -91.30980565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8341882E-01 (-0.1274638E-01)
number of electron 49.9999911 magnetization
augmentation part 2.0600256 magnetization
Broyden mixing:
rms(total) = 0.42369E-01 rms(broyden)= 0.42346E-01
rms(prec ) = 0.86401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5944
2.4775 1.0941 1.0941 1.7118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.71234939
-Hartree energ DENC = -3046.03176832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37505892
PAW double counting = 5900.67709943 -5839.23119917
entropy T*S EENTRO = 0.01493401
eigenvalues EBANDS = -582.37300708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22138162 eV
energy without entropy = -91.23631563 energy(sigma->0) = -91.22635962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9486629E-02 (-0.4757427E-02)
number of electron 49.9999911 magnetization
augmentation part 2.0492781 magnetization
Broyden mixing:
rms(total) = 0.30975E-01 rms(broyden)= 0.30962E-01
rms(prec ) = 0.53818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6544
2.5071 2.5071 0.9483 1.1547 1.1547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.71234939
-Hartree energ DENC = -3056.38606908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78205730
PAW double counting = 5916.57469017 -5855.14371627
entropy T*S EENTRO = 0.01521819
eigenvalues EBANDS = -572.40157590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21189499 eV
energy without entropy = -91.22711318 energy(sigma->0) = -91.21696772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4993948E-02 (-0.1475241E-02)
number of electron 49.9999911 magnetization
augmentation part 2.0573805 magnetization
Broyden mixing:
rms(total) = 0.16536E-01 rms(broyden)= 0.16527E-01
rms(prec ) = 0.31026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6886
2.8501 2.0308 2.0308 0.9374 1.1413 1.1413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.71234939
-Hartree energ DENC = -3057.44431121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66534368
PAW double counting = 5822.13175604 -5760.65059482
entropy T*S EENTRO = 0.01514751
eigenvalues EBANDS = -571.28173071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21688894 eV
energy without entropy = -91.23203645 energy(sigma->0) = -91.22193811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.2850960E-02 (-0.3282125E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0580278 magnetization
Broyden mixing:
rms(total) = 0.13321E-01 rms(broyden)= 0.13320E-01
rms(prec ) = 0.20980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8047
3.7096 2.6224 1.9603 0.9645 1.0734 1.1515 1.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.71234939
-Hartree energ DENC = -3060.46743807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76851937
PAW double counting = 5845.98791752 -5784.50375205
entropy T*S EENTRO = 0.01509553
eigenvalues EBANDS = -568.36758278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21973989 eV
energy without entropy = -91.23483543 energy(sigma->0) = -91.22477174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3970850E-02 (-0.2493271E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0538833 magnetization
Broyden mixing:
rms(total) = 0.52007E-02 rms(broyden)= 0.51938E-02
rms(prec ) = 0.92442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8475
4.4342 2.5556 2.1778 1.3714 0.9797 0.9797 1.1409 1.1409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.71234939
-Hartree energ DENC = -3062.19064320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79494802
PAW double counting = 5852.37518382 -5790.89603569
entropy T*S EENTRO = 0.01514394
eigenvalues EBANDS = -566.66980824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22371075 eV
energy without entropy = -91.23885469 energy(sigma->0) = -91.22875873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2866954E-02 (-0.4867977E-04)
number of electron 49.9999911 magnetization
augmentation part 2.0538404 magnetization
Broyden mixing:
rms(total) = 0.40876E-02 rms(broyden)= 0.40866E-02
rms(prec ) = 0.61989E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9878
5.7917 2.7350 2.4487 1.6531 0.9164 1.0808 1.0808 1.0917 1.0917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.71234939
-Hartree energ DENC = -3062.75556153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80325445
PAW double counting = 5858.25327776 -5796.77423160
entropy T*S EENTRO = 0.01515759
eigenvalues EBANDS = -566.11597497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22657770 eV
energy without entropy = -91.24173529 energy(sigma->0) = -91.23163023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2179304E-02 (-0.1900107E-04)
number of electron 49.9999911 magnetization
augmentation part 2.0538120 magnetization
Broyden mixing:
rms(total) = 0.32919E-02 rms(broyden)= 0.32918E-02
rms(prec ) = 0.44594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0149
6.3880 2.8040 2.4056 2.0360 1.1744 1.1744 0.9612 0.9612 1.1221 1.1221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.71234939
-Hartree energ DENC = -3062.97115543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80491511
PAW double counting = 5857.95952291 -5796.48188172
entropy T*S EENTRO = 0.01514621
eigenvalues EBANDS = -565.90280467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22875700 eV
energy without entropy = -91.24390321 energy(sigma->0) = -91.23380574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1061730E-02 (-0.3617502E-04)
number of electron 49.9999911 magnetization
augmentation part 2.0554090 magnetization
Broyden mixing:
rms(total) = 0.25349E-02 rms(broyden)= 0.25327E-02
rms(prec ) = 0.32688E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0145
6.8255 3.1600 2.5431 1.9887 1.1546 1.1546 1.1698 0.9306 0.9306 1.1510
1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.71234939
-Hartree energ DENC = -3062.71353610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78636136
PAW double counting = 5848.55691497 -5787.07565735
entropy T*S EENTRO = 0.01512139
eigenvalues EBANDS = -566.14652359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22981873 eV
energy without entropy = -91.24494012 energy(sigma->0) = -91.23485920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2646974E-03 (-0.4861866E-05)
number of electron 49.9999911 magnetization
augmentation part 2.0550712 magnetization
Broyden mixing:
rms(total) = 0.13115E-02 rms(broyden)= 0.13112E-02
rms(prec ) = 0.16987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0903
7.2947 3.8215 2.6847 2.2213 1.7848 1.2074 1.2074 1.1178 1.1178 0.9087
0.9087 0.8093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.71234939
-Hartree energ DENC = -3062.77352134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78977029
PAW double counting = 5851.30435977 -5789.82434546
entropy T*S EENTRO = 0.01513879
eigenvalues EBANDS = -566.08898606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23008343 eV
energy without entropy = -91.24522222 energy(sigma->0) = -91.23512969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 559
total energy-change (2. order) :-0.2468653E-03 (-0.5444802E-05)
number of electron 49.9999911 magnetization
augmentation part 2.0547375 magnetization
Broyden mixing:
rms(total) = 0.86079E-03 rms(broyden)= 0.86023E-03
rms(prec ) = 0.10824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0254
7.3962 4.1203 2.6220 2.4193 1.8223 1.1293 1.1293 1.0455 1.0455 0.9129
0.9129 0.8874 0.8874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.71234939
-Hartree energ DENC = -3062.75877302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78969811
PAW double counting = 5852.02437834 -5790.54460859
entropy T*S EENTRO = 0.01514159
eigenvalues EBANDS = -566.10366733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23033030 eV
energy without entropy = -91.24547189 energy(sigma->0) = -91.23537749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3330469E-04 (-0.5982514E-06)
number of electron 49.9999911 magnetization
augmentation part 2.0547126 magnetization
Broyden mixing:
rms(total) = 0.40515E-03 rms(broyden)= 0.40496E-03
rms(prec ) = 0.51473E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0106
7.5638 4.1775 2.6471 2.4112 1.8387 1.1206 1.1206 1.1428 1.1428 1.0850
1.0850 0.9320 0.9403 0.9403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.71234939
-Hartree energ DENC = -3062.74077744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78882762
PAW double counting = 5851.85984498 -5790.37998028
entropy T*S EENTRO = 0.01513326
eigenvalues EBANDS = -566.12091233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23036360 eV
energy without entropy = -91.24549686 energy(sigma->0) = -91.23540802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.3623888E-04 (-0.1283658E-05)
number of electron 49.9999911 magnetization
augmentation part 2.0547376 magnetization
Broyden mixing:
rms(total) = 0.50723E-03 rms(broyden)= 0.50686E-03
rms(prec ) = 0.64613E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0180
7.7759 4.5761 2.6580 2.6580 1.8179 1.8179 0.9503 0.9503 1.1158 1.1158
1.0923 1.0923 0.9297 0.9297 0.7900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.71234939
-Hartree energ DENC = -3062.73783378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78879560
PAW double counting = 5852.08088314 -5790.60101075
entropy T*S EENTRO = 0.01513035
eigenvalues EBANDS = -566.12386498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23039984 eV
energy without entropy = -91.24553019 energy(sigma->0) = -91.23544329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1894483E-04 (-0.2670651E-06)
number of electron 49.9999911 magnetization
augmentation part 2.0547312 magnetization
Broyden mixing:
rms(total) = 0.41712E-03 rms(broyden)= 0.41711E-03
rms(prec ) = 0.52819E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0124
7.9254 4.8282 2.8599 2.5328 2.0975 2.0016 0.9855 0.9855 1.1277 1.1277
1.0621 1.0621 0.9388 0.9388 0.8623 0.8623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.71234939
-Hartree energ DENC = -3062.74179594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78903716
PAW double counting = 5852.56786224 -5791.08811632
entropy T*S EENTRO = 0.01513241
eigenvalues EBANDS = -566.12003893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23041878 eV
energy without entropy = -91.24555119 energy(sigma->0) = -91.23546292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.5378779E-05 (-0.2317623E-06)
number of electron 49.9999911 magnetization
augmentation part 2.0547312 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.71234939
-Hartree energ DENC = -3062.75016821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78953314
PAW double counting = 5852.94112733 -5791.46151643
entropy T*S EENTRO = 0.01513496
eigenvalues EBANDS = -566.11203554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23042416 eV
energy without entropy = -91.24555912 energy(sigma->0) = -91.23546915
--------------------------------------------------------------------------------------------------------
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 -79.6861 2 -79.6980 3 -79.7099 4 -79.7388 5 -93.1768
6 -93.1352 7 -93.1604 8 -93.1516 9 -39.6933 10 -39.6906
11 -39.6926 12 -39.6355 13 -39.6778 14 -39.6640 15 -40.2951
16 -39.7160 17 -39.6946 18 -40.3205
E-fermi : -5.7453 XC(G=0): -2.5844 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3180 2.00000
2 -23.7979 2.00000
3 -23.7728 2.00000
4 -23.2359 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.760 20.565 0.059 0.029 -0.005 -0.074 -0.036 0.006
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0.028 -0.036 -0.014 12.666 -0.082 0.019 -15.566 0.110
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total augmentation occupancy for first ion, spin component: 1
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-0.005 -0.002 0.051 -0.084 0.406 0.014 -0.023 0.075
------------------------ 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 58.14959 1262.85111 -226.29049 -78.94641 -45.69166 -718.34163
Hartree 774.22548 1711.73348 576.78315 -59.11529 -35.39509 -467.75678
E(xc) -204.55848 -203.94499 -204.62716 -0.09688 -0.04852 -0.60620
Local -1413.39136 -3535.58776 -934.59873 136.89722 79.33889 1162.85604
n-local 15.03876 14.58311 15.33921 0.26564 0.30471 0.29939
augment 7.60656 6.95123 7.78363 0.01519 -0.01808 0.77879
Kinetic 752.01542 733.89692 754.34384 0.39284 0.89219 22.88887
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3809710 -1.9838477 -3.7334974 -0.5876974 -0.6175474 0.1184795
in kB -5.4169152 -3.1784757 -5.9817249 -0.9415955 -0.9894204 0.1898251
external PRESSURE = -4.8590386 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
-----------------------------------------------------------------------------------------------
-.354E+02 0.194E+03 0.661E+02 0.369E+02 -.213E+03 -.753E+02 -.149E+01 0.189E+02 0.930E+01 0.303E-04 0.250E-04 0.167E-03
-.115E+03 -.414E+02 0.169E+03 0.117E+03 0.425E+02 -.188E+03 -.131E+01 -.116E+01 0.192E+02 0.181E-03 0.126E-03 -.355E-03
0.640E+02 0.622E+02 -.192E+03 -.576E+02 -.678E+02 0.210E+03 -.650E+01 0.556E+01 -.187E+02 0.756E-04 -.112E-03 0.599E-03
0.976E+02 -.153E+03 0.140E+02 -.111E+03 0.164E+03 -.225E+02 0.131E+02 -.108E+02 0.831E+01 0.335E-03 -.158E-04 0.258E-03
0.118E+03 0.138E+03 -.165E+02 -.121E+03 -.141E+03 0.167E+02 0.254E+01 0.228E+01 -.128E+00 0.679E-04 0.466E-03 0.470E-03
-.170E+03 0.750E+02 0.384E+02 0.173E+03 -.756E+02 -.383E+02 -.339E+01 0.556E+00 -.323E-01 -.177E-03 0.356E-03 -.116E-03
0.111E+03 -.835E+02 -.137E+03 -.112E+03 0.850E+02 0.139E+03 0.146E+01 -.158E+01 -.199E+01 0.693E-04 -.786E-03 0.383E-03
-.798E+02 -.152E+03 0.550E+02 0.822E+02 0.154E+03 -.561E+02 -.240E+01 -.286E+01 0.113E+01 0.396E-03 -.330E-03 -.300E-03
0.102E+02 0.410E+02 -.305E+02 -.103E+02 -.435E+02 0.324E+02 0.729E-02 0.253E+01 -.198E+01 -.231E-04 -.708E-05 0.454E-04
0.460E+02 0.149E+02 0.261E+02 -.484E+02 -.149E+02 -.279E+02 0.246E+01 -.514E-01 0.193E+01 -.233E-04 0.631E-05 0.365E-04
-.315E+02 0.244E+02 0.390E+02 0.328E+02 -.257E+02 -.416E+02 -.131E+01 0.140E+01 0.259E+01 0.217E-04 -.494E-05 -.517E-04
-.458E+02 0.599E+01 -.290E+02 0.478E+02 -.582E+01 0.314E+02 -.202E+01 -.291E+00 -.236E+01 0.215E-04 0.268E-04 0.258E-04
0.513E+02 -.136E+02 -.109E+02 -.543E+02 0.140E+02 0.108E+02 0.312E+01 -.446E+00 0.146E+00 -.384E-04 -.523E-04 0.836E-04
-.558E+01 -.235E+02 -.488E+02 0.676E+01 0.247E+02 0.514E+02 -.118E+01 -.122E+01 -.267E+01 0.490E-05 -.243E-04 0.628E-04
0.783E+01 -.189E+02 0.308E+02 -.713E+01 0.200E+02 -.353E+02 -.822E+00 -.999E+00 0.476E+01 0.380E-04 0.461E-04 0.266E-04
-.801E+00 -.318E+02 0.438E+02 0.162E+00 0.336E+02 -.465E+02 0.535E+00 -.169E+01 0.275E+01 0.540E-04 0.241E-04 -.482E-04
-.400E+02 -.322E+02 -.199E+02 0.422E+02 0.336E+02 0.217E+02 -.215E+01 -.142E+01 -.182E+01 0.131E-04 0.282E-05 -.117E-04
0.165E+02 -.165E+02 -.135E+02 -.174E+02 0.157E+02 0.179E+02 0.888E+00 0.105E+01 -.475E+01 0.393E-04 0.760E-04 -.960E-05
-----------------------------------------------------------------------------------------------
-.157E+01 -.978E+01 -.157E+02 -.135E-12 -.355E-13 0.107E-13 0.159E+01 0.978E+01 0.157E+02 0.109E-02 -.178E-03 0.127E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71652 2.14759 4.87236 -0.019819 0.128352 0.084315
5.55662 4.58499 4.01233 0.019436 -0.078812 0.027344
3.32339 3.55337 6.74009 -0.046911 -0.083026 -0.082509
3.65542 5.88282 5.43597 0.182608 0.011649 -0.238430
3.33971 2.20884 5.77826 0.046624 0.061086 0.073831
6.01471 3.06466 4.43575 0.015771 -0.027438 0.020424
2.97599 5.16371 6.74104 -0.098654 -0.077613 0.186733
5.03215 6.04861 4.53772 -0.039638 -0.074310 0.048874
3.33054 1.03421 6.68773 -0.027038 -0.018140 -0.053495
2.16047 2.23739 4.85698 0.102238 -0.021306 0.068343
6.62303 2.41900 3.24519 0.004230 0.004063 0.029751
6.97616 3.19459 5.57288 -0.050003 -0.121551 -0.017632
1.49916 5.37328 6.66772 0.102983 -0.022041 -0.045118
3.53674 5.74024 7.99818 -0.003172 -0.048923 -0.078048
3.33181 8.34824 4.14769 -0.119164 0.121303 0.323360
4.77531 6.82023 3.30451 -0.105174 0.051432 -0.014991
6.05243 6.71142 5.39600 0.068305 -0.033337 0.005146
3.20070 8.19201 4.88018 -0.032623 0.228613 -0.337901
-----------------------------------------------------------------------------------
total drift: 0.015800 0.001399 0.002387
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2304241637 eV
energy without entropy= -91.2455591232 energy(sigma->0) = -91.23546915
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.967 0.005 4.209
2 1.237 2.974 0.005 4.216
3 1.237 2.966 0.005 4.209
4 1.236 2.975 0.005 4.216
5 0.672 0.949 0.298 1.920
6 0.672 0.955 0.303 1.930
7 0.672 0.956 0.306 1.935
8 0.674 0.956 0.304 1.933
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.71 1.23 26.10
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.097
User time (sec): 157.249
System time (sec): 0.848
Elapsed time (sec): 158.253
Maximum memory used (kb): 891932.
Average memory used (kb): N/A
Minor page faults: 160595
Major page faults: 0
Voluntary context switches: 2616