./iterations/neb0_image08_iter51_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 22:51:07
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 1.64 5 1.65
2 0.555 0.459 0.401- 8 1.64 6 1.65
3 0.332 0.355 0.674- 5 1.65 7 1.65
4 0.365 0.589 0.543- 7 1.64 8 1.65
5 0.334 0.221 0.578- 9 1.48 10 1.50 3 1.65 1 1.65
6 0.601 0.306 0.444- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.297 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 0.104 0.669- 5 1.48
10 0.216 0.224 0.486- 5 1.50
11 0.662 0.242 0.325- 6 1.48
12 0.698 0.320 0.557- 6 1.49
13 0.150 0.537 0.667- 7 1.49
14 0.353 0.574 0.800- 7 1.49
15 0.333 0.835 0.414- 18 0.77
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 0.77
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)
0.471759500 0.214811530 0.487136620
0.555443190 0.458665830 0.401075470
0.332477500 0.355100670 0.673859440
0.365429950 0.588590830 0.543308020
0.333860620 0.220968710 0.577890130
0.601333090 0.306185630 0.443656880
0.297375030 0.516432780 0.674258270
0.503464950 0.604706730 0.453750460
0.333272830 0.103726030 0.669026720
0.215970260 0.223597440 0.485790160
0.662245920 0.241653790 0.324623560
0.697742790 0.319605200 0.557111610
0.149708370 0.537173080 0.667166860
0.353310320 0.573939150 0.800014960
0.333200400 0.834753320 0.414467830
0.478179240 0.681859570 0.329920270
0.605197770 0.671330930 0.539588010
0.320114380 0.819416740 0.488412710
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)
0.47175950 0.21481153 0.48713662
0.55544319 0.45866583 0.40107547
0.33247750 0.35510067 0.67385944
0.36542995 0.58859083 0.54330802
0.33386062 0.22096871 0.57789013
0.60133309 0.30618563 0.44365688
0.29737503 0.51643278 0.67425827
0.50346495 0.60470673 0.45375046
0.33327283 0.10372603 0.66902672
0.21597026 0.22359744 0.48579016
0.66224592 0.24165379 0.32462356
0.69774279 0.31960520 0.55711161
0.14970837 0.53717308 0.66716686
0.35331032 0.57393915 0.80001496
0.33320040 0.83475332 0.41446783
0.47817924 0.68185957 0.32992027
0.60519777 0.67133093 0.53958801
0.32011438 0.81941674 0.48841271
position of ions in cartesian coordinates (Angst):
4.71759500 2.14811530 4.87136620
5.55443190 4.58665830 4.01075470
3.32477500 3.55100670 6.73859440
3.65429950 5.88590830 5.43308020
3.33860620 2.20968710 5.77890130
6.01333090 3.06185630 4.43656880
2.97375030 5.16432780 6.74258270
5.03464950 6.04706730 4.53750460
3.33272830 1.03726030 6.69026720
2.15970260 2.23597440 4.85790160
6.62245920 2.41653790 3.24623560
6.97742790 3.19605200 5.57111610
1.49708370 5.37173080 6.67166860
3.53310320 5.73939150 8.00014960
3.33200400 8.34753320 4.14467830
4.78179240 6.81859570 3.29920270
6.05197770 6.71330930 5.39588010
3.20114380 8.19416740 4.88412710
--------------------------------------------------------------------------------------------------------
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 1344
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) : 0.3751519E+03 (-0.1427300E+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 = 1093.11158040
-Hartree energ DENC = -2885.56134578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15390736
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00621008
eigenvalues EBANDS = -265.28323030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.15193976 eV
energy without entropy = 375.14572968 energy(sigma->0) = 375.14986973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3714124E+03 (-0.3577563E+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 = 1093.11158040
-Hartree energ DENC = -2885.56134578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15390736
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00530389
eigenvalues EBANDS = -636.69472292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.73954095 eV
energy without entropy = 3.73423706 energy(sigma->0) = 3.73777299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1002725E+03 (-0.9993980E+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 = 1093.11158040
-Hartree energ DENC = -2885.56134578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15390736
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01531454
eigenvalues EBANDS = -736.97720784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.53293332 eV
energy without entropy = -96.54824786 energy(sigma->0) = -96.53803817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4460905E+01 (-0.4450889E+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 = 1093.11158040
-Hartree energ DENC = -2885.56134578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15390736
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02082126
eigenvalues EBANDS = -741.44361974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.99383849 eV
energy without entropy = -101.01465975 energy(sigma->0) = -101.00077891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8907316E-01 (-0.8903240E-01)
number of electron 49.9999905 magnetization
augmentation part 2.6917848 magnetization
Broyden mixing:
rms(total) = 0.22556E+01 rms(broyden)= 0.22547E+01
rms(prec ) = 0.27576E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.11158040
-Hartree energ DENC = -2885.56134578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15390736
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02042728
eigenvalues EBANDS = -741.53229892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08291166 eV
energy without entropy = -101.10333894 energy(sigma->0) = -101.08972075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8558735E+01 (-0.3077758E+01)
number of electron 49.9999920 magnetization
augmentation part 2.1226229 magnetization
Broyden mixing:
rms(total) = 0.11810E+01 rms(broyden)= 0.11807E+01
rms(prec ) = 0.13128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1867
1.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.11158040
-Hartree energ DENC = -2986.94916070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92394395
PAW double counting = 3142.10844431 -3080.48171132
entropy T*S EENTRO = 0.01849995
eigenvalues EBANDS = -636.89092452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.52417673 eV
energy without entropy = -92.54267669 energy(sigma->0) = -92.53034338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8471473E+00 (-0.1668886E+00)
number of electron 49.9999921 magnetization
augmentation part 2.0372315 magnetization
Broyden mixing:
rms(total) = 0.47982E+00 rms(broyden)= 0.47976E+00
rms(prec ) = 0.58439E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
1.1148 1.4378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.11158040
-Hartree energ DENC = -3013.05349527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05521090
PAW double counting = 4830.40678452 -4768.89599050
entropy T*S EENTRO = 0.01612422
eigenvalues EBANDS = -611.95239485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67702939 eV
energy without entropy = -91.69315361 energy(sigma->0) = -91.68240413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3769801E+00 (-0.5575104E-01)
number of electron 49.9999920 magnetization
augmentation part 2.0573380 magnetization
Broyden mixing:
rms(total) = 0.16185E+00 rms(broyden)= 0.16183E+00
rms(prec ) = 0.22190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
2.1895 1.1092 1.1092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.11158040
-Hartree energ DENC = -3028.75336750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34563705
PAW double counting = 5591.11331344 -5529.60862888
entropy T*S EENTRO = 0.01466292
eigenvalues EBANDS = -597.15839795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30004932 eV
energy without entropy = -91.31471225 energy(sigma->0) = -91.30493696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8361845E-01 (-0.1275428E-01)
number of electron 49.9999920 magnetization
augmentation part 2.0588023 magnetization
Broyden mixing:
rms(total) = 0.42291E-01 rms(broyden)= 0.42268E-01
rms(prec ) = 0.86394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5954
2.4800 1.0934 1.0934 1.7148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.11158040
-Hartree energ DENC = -3044.64342998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34237326
PAW double counting = 5888.12099266 -5826.67002748
entropy T*S EENTRO = 0.01454635
eigenvalues EBANDS = -582.12761728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21643087 eV
energy without entropy = -91.23097722 energy(sigma->0) = -91.22127966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9522979E-02 (-0.4771440E-02)
number of electron 49.9999921 magnetization
augmentation part 2.0481153 magnetization
Broyden mixing:
rms(total) = 0.30983E-01 rms(broyden)= 0.30970E-01
rms(prec ) = 0.53812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6553
2.5085 2.5085 0.9499 1.1548 1.1548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.11158040
-Hartree energ DENC = -3055.00549793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74921329
PAW double counting = 5903.95973131 -5842.52333702
entropy T*S EENTRO = 0.01480589
eigenvalues EBANDS = -572.14855504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20690790 eV
energy without entropy = -91.22171378 energy(sigma->0) = -91.21184319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.5070655E-02 (-0.1508577E-02)
number of electron 49.9999920 magnetization
augmentation part 2.0563762 magnetization
Broyden mixing:
rms(total) = 0.16916E-01 rms(broyden)= 0.16907E-01
rms(prec ) = 0.31283E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6839
2.8410 2.0239 2.0239 0.9366 1.1391 1.1391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.11158040
-Hartree energ DENC = -3056.03101606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62963372
PAW double counting = 5808.79766173 -5747.31072931
entropy T*S EENTRO = 0.01473277
eigenvalues EBANDS = -571.05899300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21197855 eV
energy without entropy = -91.22671132 energy(sigma->0) = -91.21688948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2732731E-02 (-0.3188237E-03)
number of electron 49.9999920 magnetization
augmentation part 2.0569353 magnetization
Broyden mixing:
rms(total) = 0.13437E-01 rms(broyden)= 0.13436E-01
rms(prec ) = 0.21169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8094
3.7364 2.6185 1.9684 0.9624 1.0760 1.1521 1.1521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.11158040
-Hartree energ DENC = -3059.01534263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73233838
PAW double counting = 5832.78664792 -5771.29712170
entropy T*S EENTRO = 0.01466930
eigenvalues EBANDS = -568.18263415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21471128 eV
energy without entropy = -91.22938058 energy(sigma->0) = -91.21960105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4066173E-02 (-0.2814648E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0524651 magnetization
Broyden mixing:
rms(total) = 0.55125E-02 rms(broyden)= 0.55049E-02
rms(prec ) = 0.94715E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8430
4.4020 2.5288 2.2276 1.3456 0.9873 0.9873 1.1327 1.1327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.11158040
-Hartree energ DENC = -3060.84469063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76405776
PAW double counting = 5841.16303121 -5779.67911970
entropy T*S EENTRO = 0.01471742
eigenvalues EBANDS = -566.38350511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21877745 eV
energy without entropy = -91.23349487 energy(sigma->0) = -91.22368326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2779156E-02 (-0.4701579E-04)
number of electron 49.9999921 magnetization
augmentation part 2.0526779 magnetization
Broyden mixing:
rms(total) = 0.39160E-02 rms(broyden)= 0.39152E-02
rms(prec ) = 0.60685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9974
5.8283 2.7483 2.4701 1.6704 0.9169 1.0763 1.0763 1.0953 1.0953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.11158040
-Hartree energ DENC = -3061.34373008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76988075
PAW double counting = 5846.03342489 -5784.54894606
entropy T*S EENTRO = 0.01473954
eigenvalues EBANDS = -565.89365725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22155661 eV
energy without entropy = -91.23629615 energy(sigma->0) = -91.22646979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2224827E-02 (-0.2105708E-04)
number of electron 49.9999921 magnetization
augmentation part 2.0528207 magnetization
Broyden mixing:
rms(total) = 0.29142E-02 rms(broyden)= 0.29140E-02
rms(prec ) = 0.40537E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9855
6.2994 2.7751 2.3347 1.9960 1.1655 1.1655 0.9440 0.9440 1.1152 1.1152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.11158040
-Hartree energ DENC = -3061.55021002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77000739
PAW double counting = 5845.13092055 -5783.64769684
entropy T*S EENTRO = 0.01473171
eigenvalues EBANDS = -565.68826583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22378144 eV
energy without entropy = -91.23851315 energy(sigma->0) = -91.22869201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9676974E-03 (-0.2434054E-04)
number of electron 49.9999921 magnetization
augmentation part 2.0540709 magnetization
Broyden mixing:
rms(total) = 0.18951E-02 rms(broyden)= 0.18932E-02
rms(prec ) = 0.25991E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0344
6.8823 3.2281 2.5492 2.0072 1.2726 0.9320 0.9320 1.1553 1.1553 1.1322
1.1322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.11158040
-Hartree energ DENC = -3061.32330875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75376084
PAW double counting = 5837.02409557 -5775.53782616
entropy T*S EENTRO = 0.01470868
eigenvalues EBANDS = -565.90291092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22474914 eV
energy without entropy = -91.23945782 energy(sigma->0) = -91.22965203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) :-0.3903398E-03 (-0.3271858E-05)
number of electron 49.9999921 magnetization
augmentation part 2.0539349 magnetization
Broyden mixing:
rms(total) = 0.13711E-02 rms(broyden)= 0.13710E-02
rms(prec ) = 0.17404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1107
7.3423 3.8808 2.6992 2.2724 1.8158 1.1799 1.1799 1.1080 1.1080 0.9070
0.9172 0.9172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.11158040
-Hartree energ DENC = -3061.35460647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75534461
PAW double counting = 5838.66295636 -5777.17745720
entropy T*S EENTRO = 0.01472244
eigenvalues EBANDS = -565.87283082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22513947 eV
energy without entropy = -91.23986192 energy(sigma->0) = -91.23004696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2233748E-03 (-0.4375702E-05)
number of electron 49.9999921 magnetization
augmentation part 2.0535645 magnetization
Broyden mixing:
rms(total) = 0.63038E-03 rms(broyden)= 0.62987E-03
rms(prec ) = 0.79613E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0363
7.4064 4.1404 2.5998 2.4247 1.8036 1.1065 1.1065 1.0416 1.0416 0.9170
0.9170 0.9834 0.9834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.11158040
-Hartree energ DENC = -3061.34657133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75567185
PAW double counting = 5839.64780248 -5778.16266294
entropy T*S EENTRO = 0.01472810
eigenvalues EBANDS = -565.88106261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22536285 eV
energy without entropy = -91.24009095 energy(sigma->0) = -91.23027222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2683192E-04 (-0.4148681E-06)
number of electron 49.9999921 magnetization
augmentation part 2.0535441 magnetization
Broyden mixing:
rms(total) = 0.31060E-03 rms(broyden)= 0.31046E-03
rms(prec ) = 0.41216E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0274
7.5896 4.2696 2.5498 2.5498 1.8033 1.2591 1.2591 1.1410 1.1410 1.0370
1.0370 0.9504 0.8982 0.8982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.11158040
-Hartree energ DENC = -3061.33450131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75502892
PAW double counting = 5839.54060787 -5778.05543330
entropy T*S EENTRO = 0.01471861
eigenvalues EBANDS = -565.89254207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22538968 eV
energy without entropy = -91.24010829 energy(sigma->0) = -91.23029588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.3896813E-04 (-0.8700266E-06)
number of electron 49.9999921 magnetization
augmentation part 2.0535444 magnetization
Broyden mixing:
rms(total) = 0.45545E-03 rms(broyden)= 0.45524E-03
rms(prec ) = 0.58402E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0233
7.7908 4.6111 2.6778 2.6778 1.8145 1.8145 1.1398 1.1398 1.1205 1.1205
0.9243 0.9243 0.8387 0.8774 0.8774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.11158040
-Hartree energ DENC = -3061.33503453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75521430
PAW double counting = 5839.82346869 -5778.33835922
entropy T*S EENTRO = 0.01471414
eigenvalues EBANDS = -565.89216363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22542865 eV
energy without entropy = -91.24014279 energy(sigma->0) = -91.23033336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1382401E-04 (-0.1836141E-06)
number of electron 49.9999921 magnetization
augmentation part 2.0535311 magnetization
Broyden mixing:
rms(total) = 0.35421E-03 rms(broyden)= 0.35419E-03
rms(prec ) = 0.44797E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0297
7.9348 4.8852 2.8992 2.6066 1.9930 1.9930 1.0618 1.0618 1.1257 1.1257
1.0880 1.0880 0.9380 0.9380 0.8685 0.8685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.11158040
-Hartree energ DENC = -3061.34082584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75558078
PAW double counting = 5840.23785319 -5778.75285007
entropy T*S EENTRO = 0.01471850
eigenvalues EBANDS = -565.88665063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22544247 eV
energy without entropy = -91.24016097 energy(sigma->0) = -91.23034864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.4669243E-05 (-0.3526312E-06)
number of electron 49.9999921 magnetization
augmentation part 2.0535311 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.11158040
-Hartree energ DENC = -3061.34788599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75600570
PAW double counting = 5840.51013508 -5779.02523852
entropy T*S EENTRO = 0.01472414
eigenvalues EBANDS = -565.87991915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22544714 eV
energy without entropy = -91.24017128 energy(sigma->0) = -91.23035519
--------------------------------------------------------------------------------------------------------
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 -79.6929 2 -79.6864 3 -79.7225 4 -79.7200 5 -93.1793
6 -93.1354 7 -93.1883 8 -93.1307 9 -39.6941 10 -39.7000
11 -39.6906 12 -39.6373 13 -39.7071 14 -39.6913 15 -40.2456
16 -39.6698 17 -39.6853 18 -40.2720
E-fermi : -5.7430 XC(G=0): -2.5856 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.761 20.567 0.059 0.028 -0.004 -0.074 -0.036 0.005
-0.046 0.059 -10.254 0.011 -0.037 12.667 -0.014 0.050
-0.022 0.028 0.011 -10.254 0.061 -0.014 12.668 -0.081
0.003 -0.004 -0.037 0.061 -10.344 0.050 -0.081 12.788
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0.028 -0.036 -0.014 12.668 -0.081 0.019 -15.568 0.110
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total augmentation occupancy for first ion, spin component: 1
3.000 0.567 0.161 0.074 -0.009 0.065 0.030 -0.004
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0.161 0.151 2.266 -0.026 0.073 0.282 -0.016 0.051
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-0.004 -0.002 0.051 -0.083 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 57.88178 1261.90927 -226.68161 -78.97524 -43.75647 -717.70960
Hartree 773.39731 1711.30350 576.62840 -59.39444 -35.33438 -467.63572
E(xc) -204.52084 -203.90516 -204.58393 -0.10113 -0.05582 -0.60710
Local -1412.18824 -3534.24369 -934.19044 137.20593 77.59709 1162.23116
n-local 15.11406 14.59230 15.35065 0.34325 0.48530 0.32069
augment 7.59466 6.94811 7.78035 0.01010 -0.03379 0.77371
Kinetic 751.76974 733.80420 754.09887 0.37916 0.75652 22.86623
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4184740 -2.0584155 -4.0646609 -0.5323704 -0.3415534 0.2393668
in kB -5.4770016 -3.2979467 -6.5123075 -0.8529519 -0.5472291 0.3835081
external PRESSURE = -5.0957519 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
-----------------------------------------------------------------------------------------------
-.348E+02 0.194E+03 0.659E+02 0.360E+02 -.213E+03 -.750E+02 -.128E+01 0.190E+02 0.923E+01 0.115E-03 -.816E-03 -.281E-03
-.115E+03 -.404E+02 0.169E+03 0.117E+03 0.411E+02 -.189E+03 -.130E+01 -.948E+00 0.193E+02 0.201E-04 0.115E-03 -.206E-03
0.638E+02 0.611E+02 -.192E+03 -.572E+02 -.664E+02 0.210E+03 -.660E+01 0.541E+01 -.187E+02 0.744E-04 -.135E-04 0.472E-03
0.981E+02 -.153E+03 0.137E+02 -.111E+03 0.163E+03 -.222E+02 0.132E+02 -.109E+02 0.839E+01 -.130E-03 0.326E-03 -.332E-04
0.118E+03 0.139E+03 -.158E+02 -.121E+03 -.141E+03 0.161E+02 0.265E+01 0.215E+01 -.342E+00 0.785E-03 0.172E-03 -.221E-03
-.170E+03 0.739E+02 0.386E+02 0.174E+03 -.747E+02 -.385E+02 -.329E+01 0.871E+00 -.127E+00 -.745E-03 -.550E-03 0.179E-03
0.110E+03 -.832E+02 -.137E+03 -.112E+03 0.848E+02 0.139E+03 0.161E+01 -.166E+01 -.220E+01 0.316E-03 -.131E-03 -.307E-03
-.798E+02 -.152E+03 0.542E+02 0.822E+02 0.155E+03 -.554E+02 -.253E+01 -.263E+01 0.116E+01 -.432E-03 -.190E-04 0.236E-03
0.102E+02 0.410E+02 -.306E+02 -.102E+02 -.436E+02 0.325E+02 -.397E-03 0.252E+01 -.199E+01 0.134E-04 -.476E-04 0.103E-04
0.460E+02 0.149E+02 0.261E+02 -.484E+02 -.149E+02 -.279E+02 0.246E+01 -.467E-01 0.193E+01 0.136E-05 -.108E-04 -.987E-05
-.315E+02 0.243E+02 0.390E+02 0.328E+02 -.257E+02 -.416E+02 -.131E+01 0.140E+01 0.259E+01 -.251E-05 -.620E-04 -.384E-04
-.458E+02 0.590E+01 -.290E+02 0.478E+02 -.572E+01 0.313E+02 -.202E+01 -.300E+00 -.236E+01 0.209E-04 -.186E-04 0.428E-04
0.512E+02 -.135E+02 -.110E+02 -.543E+02 0.139E+02 0.108E+02 0.312E+01 -.443E+00 0.140E+00 -.262E-04 -.580E-05 0.346E-04
-.553E+01 -.235E+02 -.488E+02 0.672E+01 0.247E+02 0.514E+02 -.118E+01 -.122E+01 -.267E+01 0.197E-04 0.236E-04 0.393E-04
0.788E+01 -.187E+02 0.308E+02 -.723E+01 0.198E+02 -.350E+02 -.801E+00 -.954E+00 0.469E+01 0.416E-04 0.179E-04 0.407E-04
-.918E+00 -.318E+02 0.438E+02 0.297E+00 0.335E+02 -.464E+02 0.519E+00 -.167E+01 0.273E+01 0.858E-06 0.583E-04 -.264E-04
-.399E+02 -.322E+02 -.199E+02 0.421E+02 0.336E+02 0.217E+02 -.215E+01 -.144E+01 -.182E+01 -.209E-04 0.360E-04 0.206E-04
0.164E+02 -.166E+02 -.134E+02 -.173E+02 0.159E+02 0.176E+02 0.864E+00 0.101E+01 -.468E+01 0.478E-04 0.556E-05 0.181E-04
-----------------------------------------------------------------------------------------------
-.196E+01 -.101E+02 -.153E+02 -.355E-14 0.497E-13 0.639E-13 0.197E+01 0.102E+02 0.153E+02 0.101E-03 -.920E-03 -.302E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71759 2.14812 4.87137 -0.143399 0.076831 0.140468
5.55443 4.58666 4.01075 0.093148 -0.287283 0.041233
3.32478 3.55101 6.73859 -0.076295 0.099126 -0.027015
3.65430 5.88591 5.43308 0.124920 -0.060348 -0.108633
3.33861 2.20969 5.77890 0.103472 -0.010669 0.007487
6.01333 3.06186 4.43657 0.065907 0.134249 -0.043017
2.97375 5.16433 6.74258 -0.006389 -0.105831 0.052535
5.03465 6.04707 4.53750 -0.113462 0.047166 0.007842
3.33273 1.03726 6.69027 -0.029021 -0.033740 -0.056004
2.15970 2.23597 4.85790 0.100300 -0.021982 0.062077
6.62246 2.41654 3.24624 0.004793 0.008507 0.027245
6.97743 3.19605 5.57112 -0.055208 -0.122215 -0.014422
1.49708 5.37173 6.67167 0.098205 -0.023548 -0.053815
3.53310 5.73939 8.00015 0.006920 -0.047057 -0.074338
3.33200 8.34753 4.14468 -0.149920 0.086015 0.505758
4.78179 6.81860 3.29920 -0.102350 0.034880 0.040412
6.05198 6.71331 5.39588 0.077767 -0.038667 0.015486
3.20114 8.19417 4.88413 0.000612 0.264566 -0.523299
-----------------------------------------------------------------------------------
total drift: 0.012172 0.004305 -0.000182
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2254471429 eV
energy without entropy= -91.2401712797 energy(sigma->0) = -91.23035519
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.210
2 1.237 2.974 0.005 4.216
3 1.238 2.966 0.005 4.209
4 1.236 2.972 0.005 4.213
5 0.673 0.950 0.299 1.921
6 0.672 0.954 0.303 1.929
7 0.672 0.952 0.302 1.927
8 0.673 0.957 0.305 1.935
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 0.155 0.001 0.000 0.156
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.154 0.001 0.000 0.155
--------------------------------------------------
tot 9.16 15.70 1.23 26.09
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): 157.845
User time (sec): 157.037
System time (sec): 0.808
Elapsed time (sec): 157.952
Maximum memory used (kb): 892932.
Average memory used (kb): N/A
Minor page faults: 176188
Major page faults: 0
Voluntary context switches: 2657