./iterations/neb0_image09_iter205_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:03:32
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 0.216 0.494- 5 1.64 6 1.64
2 0.570 0.452 0.402- 6 1.64 8 1.64
3 0.323 0.349 0.677- 7 1.65 5 1.65
4 0.375 0.578 0.543- 7 1.64 8 1.65
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.297 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.300 0.512 0.673- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.511 0.597 0.453- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.335 0.097 0.671- 5 1.48
10 0.218 0.212 0.487- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.705 0.300 0.556- 6 1.49
13 0.155 0.542 0.659- 7 1.49
14 0.357 0.568 0.799- 7 1.49
15 0.318 0.910 0.429- 18 0.75
16 0.474 0.674 0.332- 8 1.48
17 0.615 0.666 0.534- 8 1.49
18 0.284 0.857 0.471- 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)
0.472059560 0.215694590 0.493880490
0.569526780 0.451836500 0.402335540
0.322872460 0.349187770 0.676877210
0.375343640 0.578312620 0.543371980
0.333279160 0.215023510 0.581700540
0.605956920 0.297264230 0.444742900
0.299700900 0.512020300 0.673237200
0.511265820 0.597201060 0.452635650
0.334913050 0.096677650 0.671249590
0.218368710 0.212239460 0.486798610
0.659359300 0.228946390 0.324303800
0.705110900 0.300472080 0.556057980
0.154578530 0.542030660 0.659395580
0.356975280 0.568098100 0.798619520
0.317588360 0.909765610 0.429000460
0.474087740 0.674339510 0.331501830
0.615044400 0.666413680 0.534444900
0.284054600 0.856994240 0.470903880
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)
0.47205956 0.21569459 0.49388049
0.56952678 0.45183650 0.40233554
0.32287246 0.34918777 0.67687721
0.37534364 0.57831262 0.54337198
0.33327916 0.21502351 0.58170054
0.60595692 0.29726423 0.44474290
0.29970090 0.51202030 0.67323720
0.51126582 0.59720106 0.45263565
0.33491305 0.09667765 0.67124959
0.21836871 0.21223946 0.48679861
0.65935930 0.22894639 0.32430380
0.70511090 0.30047208 0.55605798
0.15457853 0.54203066 0.65939558
0.35697528 0.56809810 0.79861952
0.31758836 0.90976561 0.42900046
0.47408774 0.67433951 0.33150183
0.61504440 0.66641368 0.53444490
0.28405460 0.85699424 0.47090388
position of ions in cartesian coordinates (Angst):
4.72059560 2.15694590 4.93880490
5.69526780 4.51836500 4.02335540
3.22872460 3.49187770 6.76877210
3.75343640 5.78312620 5.43371980
3.33279160 2.15023510 5.81700540
6.05956920 2.97264230 4.44742900
2.99700900 5.12020300 6.73237200
5.11265820 5.97201060 4.52635650
3.34913050 0.96677650 6.71249590
2.18368710 2.12239460 4.86798610
6.59359300 2.28946390 3.24303800
7.05110900 3.00472080 5.56057980
1.54578530 5.42030660 6.59395580
3.56975280 5.68098100 7.98619520
3.17588360 9.09765610 4.29000460
4.74087740 6.74339510 3.31501830
6.15044400 6.66413680 5.34444900
2.84054600 8.56994240 4.70903880
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1338
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3739500E+03 (-0.1427998E+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 = 1066.35197676
-Hartree energ DENC = -2858.05956482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03903246
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01985114
eigenvalues EBANDS = -267.12611234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.95000120 eV
energy without entropy = 373.93015005 energy(sigma->0) = 373.94338415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707010E+03 (-0.3580606E+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 = 1066.35197676
-Hartree energ DENC = -2858.05956482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03903246
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00147810
eigenvalues EBANDS = -637.80869995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.24904054 eV
energy without entropy = 3.24756244 energy(sigma->0) = 3.24854784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9997177E+02 (-0.9964179E+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 = 1066.35197676
-Hartree energ DENC = -2858.05956482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03903246
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01444250
eigenvalues EBANDS = -737.79343588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.72273100 eV
energy without entropy = -96.73717349 energy(sigma->0) = -96.72754516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4533010E+01 (-0.4522422E+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 = 1066.35197676
-Hartree energ DENC = -2858.05956482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03903246
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01798169
eigenvalues EBANDS = -742.32998524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25574116 eV
energy without entropy = -101.27372285 energy(sigma->0) = -101.26173506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8890586E-01 (-0.8886419E-01)
number of electron 49.9999961 magnetization
augmentation part 2.7009955 magnetization
Broyden mixing:
rms(total) = 0.22681E+01 rms(broyden)= 0.22672E+01
rms(prec ) = 0.27718E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.35197676
-Hartree energ DENC = -2858.05956482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03903246
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01762692
eigenvalues EBANDS = -742.41853633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34464702 eV
energy without entropy = -101.36227394 energy(sigma->0) = -101.35052266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8668474E+01 (-0.3100200E+01)
number of electron 49.9999966 magnetization
augmentation part 2.1315477 magnetization
Broyden mixing:
rms(total) = 0.11895E+01 rms(broyden)= 0.11892E+01
rms(prec ) = 0.13218E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1874
1.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.35197676
-Hartree energ DENC = -2960.07176609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87995179
PAW double counting = 3153.74994675 -3092.14175507
entropy T*S EENTRO = 0.01767339
eigenvalues EBANDS = -637.09735196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67617324 eV
energy without entropy = -92.69384663 energy(sigma->0) = -92.68206437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8659021E+00 (-0.1719193E+00)
number of electron 49.9999966 magnetization
augmentation part 2.0460659 magnetization
Broyden mixing:
rms(total) = 0.47931E+00 rms(broyden)= 0.47924E+00
rms(prec ) = 0.58299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
1.1132 1.4384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.35197676
-Hartree energ DENC = -2986.33408981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05545631
PAW double counting = 4864.11720350 -4802.63200603
entropy T*S EENTRO = 0.01548436
eigenvalues EBANDS = -612.01944737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81027109 eV
energy without entropy = -91.82575545 energy(sigma->0) = -91.81543254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3753135E+00 (-0.5431254E-01)
number of electron 49.9999966 magnetization
augmentation part 2.0647988 magnetization
Broyden mixing:
rms(total) = 0.16269E+00 rms(broyden)= 0.16268E+00
rms(prec ) = 0.22153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1949 1.1111 1.1111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.35197676
-Hartree energ DENC = -3001.94383918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36045447
PAW double counting = 5632.16182665 -5570.68875931
entropy T*S EENTRO = 0.01413964
eigenvalues EBANDS = -597.32590775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43495755 eV
energy without entropy = -91.44909718 energy(sigma->0) = -91.43967076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8125623E-01 (-0.1313657E-01)
number of electron 49.9999966 magnetization
augmentation part 2.0669820 magnetization
Broyden mixing:
rms(total) = 0.42263E-01 rms(broyden)= 0.42243E-01
rms(prec ) = 0.84976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5760
2.4327 1.0961 1.0961 1.6793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.35197676
-Hartree energ DENC = -3017.66814066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36495596
PAW double counting = 5932.86118300 -5871.44111570
entropy T*S EENTRO = 0.01410253
eigenvalues EBANDS = -582.47181440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35370131 eV
energy without entropy = -91.36780385 energy(sigma->0) = -91.35840216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8210683E-02 (-0.4416225E-02)
number of electron 49.9999966 magnetization
augmentation part 2.0564221 magnetization
Broyden mixing:
rms(total) = 0.29936E-01 rms(broyden)= 0.29924E-01
rms(prec ) = 0.52799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6409
2.4719 2.4719 0.9467 1.1570 1.1570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.35197676
-Hartree energ DENC = -3027.45154372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74941046
PAW double counting = 5944.79406681 -5883.38909113
entropy T*S EENTRO = 0.01445063
eigenvalues EBANDS = -573.04991163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34549063 eV
energy without entropy = -91.35994126 energy(sigma->0) = -91.35030751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4372765E-02 (-0.1184169E-02)
number of electron 49.9999967 magnetization
augmentation part 2.0632734 magnetization
Broyden mixing:
rms(total) = 0.13246E-01 rms(broyden)= 0.13238E-01
rms(prec ) = 0.29192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6545
2.7952 1.9295 1.9295 0.9509 1.1611 1.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.35197676
-Hartree energ DENC = -3028.69531290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66262954
PAW double counting = 5867.73859760 -5806.28812315
entropy T*S EENTRO = 0.01439617
eigenvalues EBANDS = -571.76917860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34986339 eV
energy without entropy = -91.36425956 energy(sigma->0) = -91.35466212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3205929E-02 (-0.2836223E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0638816 magnetization
Broyden mixing:
rms(total) = 0.10843E-01 rms(broyden)= 0.10842E-01
rms(prec ) = 0.19057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7694
3.5595 2.5426 2.0097 0.9898 0.9898 1.1471 1.1471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.35197676
-Hartree energ DENC = -3031.68223803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75906481
PAW double counting = 5882.57316416 -5821.11886846
entropy T*S EENTRO = 0.01435509
eigenvalues EBANDS = -568.88567483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35306932 eV
energy without entropy = -91.36742441 energy(sigma->0) = -91.35785435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.3514470E-02 (-0.1310006E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0617669 magnetization
Broyden mixing:
rms(total) = 0.43453E-02 rms(broyden)= 0.43428E-02
rms(prec ) = 0.88781E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8342
4.2391 2.5262 2.1594 1.3916 0.9463 1.0722 1.1696 1.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.35197676
-Hartree energ DENC = -3033.24861057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77269544
PAW double counting = 5882.26404168 -5820.81030477
entropy T*S EENTRO = 0.01439804
eigenvalues EBANDS = -567.33593157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35658379 eV
energy without entropy = -91.37098184 energy(sigma->0) = -91.36138314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3320618E-02 (-0.6938519E-04)
number of electron 49.9999967 magnetization
augmentation part 2.0611367 magnetization
Broyden mixing:
rms(total) = 0.35628E-02 rms(broyden)= 0.35602E-02
rms(prec ) = 0.57751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8868
5.3484 2.6479 2.2845 1.4596 0.9236 1.0957 1.0957 1.0631 1.0631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.35197676
-Hartree energ DENC = -3033.88639699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77966040
PAW double counting = 5888.67843465 -5827.22619900
entropy T*S EENTRO = 0.01444044
eigenvalues EBANDS = -566.70697186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35990441 eV
energy without entropy = -91.37434485 energy(sigma->0) = -91.36471789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1239361E-02 (-0.1306738E-04)
number of electron 49.9999967 magnetization
augmentation part 2.0607581 magnetization
Broyden mixing:
rms(total) = 0.33191E-02 rms(broyden)= 0.33188E-02
rms(prec ) = 0.47737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9726
6.1447 2.8058 2.3183 1.9251 1.1948 1.1948 0.9553 0.9553 1.1157 1.1157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.35197676
-Hartree energ DENC = -3034.06323734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78353125
PAW double counting = 5890.12338132 -5828.67237536
entropy T*S EENTRO = 0.01442094
eigenvalues EBANDS = -566.53399253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36114377 eV
energy without entropy = -91.37556471 energy(sigma->0) = -91.36595075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1454603E-02 (-0.3382821E-04)
number of electron 49.9999967 magnetization
augmentation part 2.0618518 magnetization
Broyden mixing:
rms(total) = 0.17861E-02 rms(broyden)= 0.17835E-02
rms(prec ) = 0.25811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0209
6.8853 3.2335 2.5568 1.9967 1.1587 1.1587 1.2096 0.9501 0.9501 1.0649
1.0649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.35197676
-Hartree energ DENC = -3033.94022448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77039482
PAW double counting = 5883.84015222 -5822.38652794
entropy T*S EENTRO = 0.01439351
eigenvalues EBANDS = -566.64791445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36259837 eV
energy without entropy = -91.37699188 energy(sigma->0) = -91.36739621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3969887E-03 (-0.6894178E-05)
number of electron 49.9999967 magnetization
augmentation part 2.0619098 magnetization
Broyden mixing:
rms(total) = 0.12134E-02 rms(broyden)= 0.12129E-02
rms(prec ) = 0.16016E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0022
7.0689 3.4414 2.5889 2.1867 1.6116 1.0671 1.0671 1.1275 1.1275 0.9360
0.9360 0.8678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.35197676
-Hartree energ DENC = -3033.95191555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77049443
PAW double counting = 5884.90168278 -5823.44858399
entropy T*S EENTRO = 0.01441163
eigenvalues EBANDS = -566.63621262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36299536 eV
energy without entropy = -91.37740699 energy(sigma->0) = -91.36779924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.2328860E-03 (-0.3382982E-05)
number of electron 49.9999967 magnetization
augmentation part 2.0618045 magnetization
Broyden mixing:
rms(total) = 0.88645E-03 rms(broyden)= 0.88615E-03
rms(prec ) = 0.11067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0443
7.3403 4.1505 2.6337 2.4480 1.7961 0.9621 0.9621 1.1579 1.1579 1.0754
1.0754 0.9080 0.9080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.35197676
-Hartree energ DENC = -3033.92151323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76914824
PAW double counting = 5884.39068443 -5822.93754626
entropy T*S EENTRO = 0.01441348
eigenvalues EBANDS = -566.66554286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36322825 eV
energy without entropy = -91.37764173 energy(sigma->0) = -91.36803274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8575678E-04 (-0.1008764E-05)
number of electron 49.9999967 magnetization
augmentation part 2.0616324 magnetization
Broyden mixing:
rms(total) = 0.37928E-03 rms(broyden)= 0.37910E-03
rms(prec ) = 0.51164E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0455
7.5967 4.3938 2.7287 2.4313 1.9131 1.0258 1.0258 1.1760 1.1760 1.1402
1.1402 0.9739 0.9739 0.9415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.35197676
-Hartree energ DENC = -3033.92680821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76979713
PAW double counting = 5885.19704996 -5823.74422577
entropy T*S EENTRO = 0.01441291
eigenvalues EBANDS = -566.66066797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36331401 eV
energy without entropy = -91.37772691 energy(sigma->0) = -91.36811831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.3441203E-04 (-0.7247051E-06)
number of electron 49.9999967 magnetization
augmentation part 2.0615606 magnetization
Broyden mixing:
rms(total) = 0.18899E-03 rms(broyden)= 0.18859E-03
rms(prec ) = 0.26267E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0469
7.8006 4.6240 2.6711 2.6711 1.9106 1.6903 1.0107 1.0107 1.1711 1.1711
1.1214 1.1214 0.9203 0.9203 0.8893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.35197676
-Hartree energ DENC = -3033.93137729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77033195
PAW double counting = 5885.36034212 -5823.90756965
entropy T*S EENTRO = 0.01440870
eigenvalues EBANDS = -566.65661221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36334842 eV
energy without entropy = -91.37775712 energy(sigma->0) = -91.36815132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1511045E-04 (-0.2930650E-06)
number of electron 49.9999967 magnetization
augmentation part 2.0615703 magnetization
Broyden mixing:
rms(total) = 0.24448E-03 rms(broyden)= 0.24444E-03
rms(prec ) = 0.30664E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0406
7.9182 4.7841 2.7762 2.7762 2.1445 1.8102 1.0475 1.0475 1.1723 1.1723
1.0871 1.0871 1.0009 1.0009 0.9124 0.9124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.35197676
-Hartree energ DENC = -3033.92693200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77006534
PAW double counting = 5885.31459345 -5823.86177750
entropy T*S EENTRO = 0.01440855
eigenvalues EBANDS = -566.66084933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36336353 eV
energy without entropy = -91.37777208 energy(sigma->0) = -91.36816638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3512644E-05 (-0.6210591E-07)
number of electron 49.9999967 magnetization
augmentation part 2.0615703 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.35197676
-Hartree energ DENC = -3033.92668932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77004436
PAW double counting = 5885.32006630 -5823.86722718
entropy T*S EENTRO = 0.01440938
eigenvalues EBANDS = -566.66109853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36336704 eV
energy without entropy = -91.37777643 energy(sigma->0) = -91.36817017
--------------------------------------------------------------------------------------------------------
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 -79.7050 2 -79.7063 3 -79.7231 4 -79.7447 5 -93.1481
6 -93.1410 7 -93.1696 8 -93.1551 9 -39.6828 10 -39.6591
11 -39.6899 12 -39.6394 13 -39.6991 14 -39.7003 15 -40.4132
16 -39.6768 17 -39.6685 18 -40.4157
E-fermi : -5.7178 XC(G=0): -2.6027 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3160 2.00000
2 -23.7950 2.00000
3 -23.7895 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
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-16.766 20.573 0.049 0.024 -0.003 -0.062 -0.030 0.004
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0.002 -0.003 -0.037 0.065 -10.350 0.050 -0.086 12.795
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total augmentation occupancy for first ion, spin component: 1
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-0.004 -0.002 0.051 -0.088 0.415 0.014 -0.025 0.078
------------------------ 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 117.14209 1223.31945 -274.11166 -36.35655 -39.73599 -736.90287
Hartree 817.06795 1674.09456 542.76215 -32.64071 -25.09801 -475.56752
E(xc) -204.52749 -203.94568 -204.75173 0.04946 -0.09831 -0.67347
Local -1513.27354 -3455.48308 -857.28848 71.08831 61.03866 1186.55078
n-local 14.87120 14.15211 15.18235 -0.39187 0.38414 1.02559
augment 7.63236 6.97212 7.94282 0.00165 0.04708 0.80244
Kinetic 750.33122 730.46008 759.54000 -1.86330 3.38830 24.67481
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2231545 -2.8973847 -3.1914950 -0.1130060 -0.0741388 -0.0902368
in kB -5.1640650 -4.6421241 -5.1133410 -0.1810557 -0.1187835 -0.1445754
external PRESSURE = -4.9731767 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
-----------------------------------------------------------------------------------------------
-.350E+02 0.183E+03 0.580E+02 0.360E+02 -.198E+03 -.657E+02 -.951E+00 0.158E+02 0.769E+01 0.616E-04 0.203E-03 0.228E-03
-.127E+03 -.449E+02 0.163E+03 0.131E+03 0.467E+02 -.182E+03 -.418E+01 -.178E+01 0.185E+02 0.149E-03 0.199E-03 -.428E-03
0.817E+02 0.583E+02 -.189E+03 -.791E+02 -.642E+02 0.208E+03 -.262E+01 0.587E+01 -.192E+02 -.593E-04 -.130E-04 0.524E-03
0.876E+02 -.157E+03 0.154E+02 -.995E+02 0.166E+03 -.234E+02 0.119E+02 -.934E+01 0.795E+01 -.792E-04 0.287E-03 -.231E-04
0.114E+03 0.139E+03 -.177E+02 -.116E+03 -.141E+03 0.176E+02 0.253E+01 0.240E+01 0.158E+00 -.667E-03 0.268E-03 0.715E-03
-.166E+03 0.808E+02 0.403E+02 0.169E+03 -.819E+02 -.403E+02 -.339E+01 0.108E+01 -.508E-01 0.526E-03 0.744E-03 -.337E-03
0.107E+03 -.915E+02 -.131E+03 -.108E+03 0.932E+02 0.133E+03 0.165E+01 -.167E+01 -.218E+01 0.190E-03 -.180E-03 -.947E-04
-.759E+02 -.154E+03 0.581E+02 0.775E+02 0.158E+03 -.589E+02 -.160E+01 -.307E+01 0.740E+00 -.139E-03 -.279E-03 0.565E-05
0.904E+01 0.410E+02 -.308E+02 -.900E+01 -.436E+02 0.328E+02 -.399E-01 0.257E+01 -.194E+01 -.532E-04 -.486E-04 0.685E-04
0.452E+02 0.153E+02 0.268E+02 -.477E+02 -.153E+02 -.288E+02 0.243E+01 0.671E-01 0.201E+01 -.716E-04 0.193E-05 0.236E-04
-.291E+02 0.259E+02 0.396E+02 0.303E+02 -.274E+02 -.422E+02 -.116E+01 0.148E+01 0.262E+01 0.512E-04 0.515E-05 -.733E-04
-.454E+02 0.851E+01 -.283E+02 0.475E+02 -.847E+01 0.306E+02 -.210E+01 -.671E-01 -.234E+01 0.614E-04 0.393E-04 0.335E-04
0.506E+02 -.166E+02 -.870E+01 -.537E+02 0.173E+02 0.841E+01 0.310E+01 -.643E+00 0.301E+00 -.761E-05 -.451E-05 0.371E-04
-.620E+01 -.238E+02 -.486E+02 0.741E+01 0.250E+02 0.513E+02 -.123E+01 -.120E+01 -.268E+01 0.109E-04 0.165E-04 0.352E-04
0.482E+00 -.130E+02 0.207E+02 0.173E+01 0.165E+02 -.235E+02 -.224E+01 -.350E+01 0.281E+01 0.117E-04 -.440E-04 0.356E-04
0.316E+01 -.322E+02 0.427E+02 -.396E+01 0.339E+02 -.453E+02 0.819E+00 -.168E+01 0.264E+01 0.109E-04 0.136E-04 -.223E-04
-.389E+02 -.329E+02 -.184E+02 0.411E+02 0.343E+02 0.201E+02 -.219E+01 -.147E+01 -.172E+01 -.268E-04 0.136E-05 0.208E-05
0.213E+02 0.643E+01 -.484E+01 -.236E+02 -.993E+01 0.760E+01 0.225E+01 0.354E+01 -.279E+01 0.499E-04 0.981E-05 0.134E-04
-----------------------------------------------------------------------------------------------
-.303E+01 -.840E+01 -.125E+02 0.110E-12 -.142E-13 -.258E-13 0.301E+01 0.838E+01 0.125E+02 0.186E-04 0.122E-02 0.743E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72060 2.15695 4.93880 0.032730 0.012580 -0.013973
5.69527 4.51836 4.02336 -0.043144 0.032925 0.026505
3.22872 3.49188 6.76877 -0.002748 -0.015746 -0.013060
3.75344 5.78313 5.43372 0.031661 0.016410 -0.037495
3.33279 2.15024 5.81701 -0.005300 0.027176 0.030322
6.05957 2.97264 4.44743 -0.004641 -0.020077 0.006290
2.99701 5.12020 6.73237 -0.000077 0.017473 -0.010922
5.11266 5.97201 4.52636 -0.018976 -0.017812 -0.002670
3.34913 0.96678 6.71250 -0.003556 0.009667 0.006706
2.18369 2.12239 4.86799 0.010154 -0.010162 0.014535
6.59359 2.28946 3.24304 -0.006400 -0.006855 0.007155
7.05111 3.00472 5.56058 -0.003143 -0.025404 0.001817
1.54579 5.42031 6.59396 0.021415 -0.008166 0.010517
3.56975 5.68098 7.98620 -0.014325 -0.019422 -0.004620
3.17588 9.09766 4.29000 -0.025389 -0.024148 0.016997
4.74088 6.74340 3.31502 0.020358 0.005838 0.007434
6.15044 6.66414 5.34445 -0.007881 -0.017441 -0.016043
2.84055 8.56994 4.70904 0.019263 0.043165 -0.029495
-----------------------------------------------------------------------------------
total drift: -0.025137 -0.016835 0.015700
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3633670412 eV
energy without entropy= -91.3777764252 energy(sigma->0) = -91.36817017
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.977 0.005 4.216
2 1.236 2.973 0.005 4.214
3 1.237 2.970 0.005 4.212
4 1.235 2.976 0.005 4.216
5 0.672 0.954 0.304 1.931
6 0.671 0.956 0.306 1.933
7 0.673 0.956 0.306 1.934
8 0.672 0.954 0.305 1.931
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 158.609
User time (sec): 157.821
System time (sec): 0.788
Elapsed time (sec): 158.776
Maximum memory used (kb): 893400.
Average memory used (kb): N/A
Minor page faults: 151236
Major page faults: 0
Voluntary context switches: 3181