iterations/neb0_image01_iter225_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 06:59:53
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 0.463 0.257 0.478- 6 1.64 5 1.64
2 0.556 0.477 0.350- 6 1.64 8 1.65
3 0.323 0.373 0.678- 5 1.64 7 1.65
4 0.270 0.637 0.626- 18 0.97 7 1.65
5 0.327 0.251 0.569- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.597 0.337 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.255 0.513 0.733- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.539 0.641 0.360- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.330 0.122 0.644- 5 1.49
10 0.210 0.259 0.478- 5 1.49
11 0.665 0.250 0.327- 6 1.48
12 0.684 0.369 0.543- 6 1.49
13 0.108 0.494 0.750- 7 1.49
14 0.324 0.543 0.862- 7 1.49
15 0.404 0.679 0.312- 8 1.49
16 0.644 0.707 0.278- 8 1.49
17 0.554 0.685 0.503- 8 1.50
18 0.358 0.676 0.612- 4 0.97
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)
0.463409060 0.257338490 0.478255150
0.555999290 0.477232670 0.350391940
0.323056570 0.373181760 0.677954510
0.269671400 0.637300660 0.626062010
0.327106940 0.250541850 0.569350890
0.596753530 0.337378090 0.426311420
0.254506270 0.512707920 0.733384690
0.539373140 0.640683050 0.360203790
0.329538800 0.122095360 0.644338390
0.209748810 0.259490680 0.477896730
0.665221350 0.250382570 0.327488190
0.683653820 0.369320420 0.543206820
0.107973200 0.494077250 0.750019780
0.323519230 0.542893740 0.861797580
0.404184940 0.679074910 0.311804220
0.644494990 0.707196710 0.277828400
0.554172670 0.685442860 0.502917190
0.357701900 0.676178810 0.611846180
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)
0.46340906 0.25733849 0.47825515
0.55599929 0.47723267 0.35039194
0.32305657 0.37318176 0.67795451
0.26967140 0.63730066 0.62606201
0.32710694 0.25054185 0.56935089
0.59675353 0.33737809 0.42631142
0.25450627 0.51270792 0.73338469
0.53937314 0.64068305 0.36020379
0.32953880 0.12209536 0.64433839
0.20974881 0.25949068 0.47789673
0.66522135 0.25038257 0.32748819
0.68365382 0.36932042 0.54320682
0.10797320 0.49407725 0.75001978
0.32351923 0.54289374 0.86179758
0.40418494 0.67907491 0.31180422
0.64449499 0.70719671 0.27782840
0.55417267 0.68544286 0.50291719
0.35770190 0.67617881 0.61184618
position of ions in cartesian coordinates (Angst):
4.63409060 2.57338490 4.78255150
5.55999290 4.77232670 3.50391940
3.23056570 3.73181760 6.77954510
2.69671400 6.37300660 6.26062010
3.27106940 2.50541850 5.69350890
5.96753530 3.37378090 4.26311420
2.54506270 5.12707920 7.33384690
5.39373140 6.40683050 3.60203790
3.29538800 1.22095360 6.44338390
2.09748810 2.59490680 4.77896730
6.65221350 2.50382570 3.27488190
6.83653820 3.69320420 5.43206820
1.07973200 4.94077250 7.50019780
3.23519230 5.42893740 8.61797580
4.04184940 6.79074910 3.11804220
6.44494990 7.07196710 2.77828400
5.54172670 6.85442860 5.02917190
3.57701900 6.76178810 6.11846180
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1340
Maximum index for augmentation-charges 4062 (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) : 0.3654386E+03 (-0.1429775E+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 = 834.94346956
-Hartree energ DENC = -2629.72966572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83482438
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00130807
eigenvalues EBANDS = -272.33613962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.43861465 eV
energy without entropy = 365.43730658 energy(sigma->0) = 365.43817863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3622023E+03 (-0.3491513E+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 = 834.94346956
-Hartree energ DENC = -2629.72966572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83482438
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00218857
eigenvalues EBANDS = -634.53929740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.23633738 eV
energy without entropy = 3.23414881 energy(sigma->0) = 3.23560785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9865252E+02 (-0.9830728E+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 = 834.94346956
-Hartree energ DENC = -2629.72966572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83482438
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02074435
eigenvalues EBANDS = -733.21037415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.41618359 eV
energy without entropy = -95.43692794 energy(sigma->0) = -95.42309838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4801804E+01 (-0.4790071E+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 = 834.94346956
-Hartree energ DENC = -2629.72966572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83482438
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03057434
eigenvalues EBANDS = -738.02200835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21798780 eV
energy without entropy = -100.24856215 energy(sigma->0) = -100.22817925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9581375E-01 (-0.9576401E-01)
number of electron 49.9999946 magnetization
augmentation part 2.6712791 magnetization
Broyden mixing:
rms(total) = 0.22195E+01 rms(broyden)= 0.22185E+01
rms(prec ) = 0.27296E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.94346956
-Hartree energ DENC = -2629.72966572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83482438
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03014608
eigenvalues EBANDS = -738.11739383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31380155 eV
energy without entropy = -100.34394763 energy(sigma->0) = -100.32385025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8621924E+01 (-0.3095008E+01)
number of electron 49.9999953 magnetization
augmentation part 2.1080013 magnetization
Broyden mixing:
rms(total) = 0.11661E+01 rms(broyden)= 0.11657E+01
rms(prec ) = 0.12983E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
1.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.94346956
-Hartree energ DENC = -2732.64057349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60269590
PAW double counting = 3102.52901613 -3040.94014396
entropy T*S EENTRO = 0.02240889
eigenvalues EBANDS = -631.84390161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69187739 eV
energy without entropy = -91.71428628 energy(sigma->0) = -91.69934702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8029836E+00 (-0.1828139E+00)
number of electron 49.9999954 magnetization
augmentation part 2.0213768 magnetization
Broyden mixing:
rms(total) = 0.48367E+00 rms(broyden)= 0.48360E+00
rms(prec ) = 0.58884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2628
1.1419 1.3838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.94346956
-Hartree energ DENC = -2758.66815782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68694001
PAW double counting = 4721.49995604 -4660.01963160
entropy T*S EENTRO = 0.02018590
eigenvalues EBANDS = -606.98680702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88889374 eV
energy without entropy = -90.90907964 energy(sigma->0) = -90.89562238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3758075E+00 (-0.5522163E-01)
number of electron 49.9999954 magnetization
augmentation part 2.0445773 magnetization
Broyden mixing:
rms(total) = 0.16739E+00 rms(broyden)= 0.16737E+00
rms(prec ) = 0.22671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.2048 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.94346956
-Hartree energ DENC = -2773.49602667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92331538
PAW double counting = 5434.60998699 -5373.13058956
entropy T*S EENTRO = 0.01856898
eigenvalues EBANDS = -593.01696214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51308627 eV
energy without entropy = -90.53165525 energy(sigma->0) = -90.51927593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8288865E-01 (-0.1335353E-01)
number of electron 49.9999954 magnetization
augmentation part 2.0477349 magnetization
Broyden mixing:
rms(total) = 0.42273E-01 rms(broyden)= 0.42250E-01
rms(prec ) = 0.83354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
2.3906 1.1072 1.1072 1.5302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.94346956
-Hartree energ DENC = -2789.34277042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95235879
PAW double counting = 5742.22864875 -5680.80493573
entropy T*S EENTRO = 0.01775698
eigenvalues EBANDS = -578.05987674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43019762 eV
energy without entropy = -90.44795460 energy(sigma->0) = -90.43611661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4594990E-02 (-0.4664578E-02)
number of electron 49.9999954 magnetization
augmentation part 2.0366769 magnetization
Broyden mixing:
rms(total) = 0.31956E-01 rms(broyden)= 0.31942E-01
rms(prec ) = 0.53424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5502
2.2923 2.2923 0.9188 1.1237 1.1237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.94346956
-Hartree energ DENC = -2798.08417149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32551126
PAW double counting = 5779.19352673 -5717.78434213
entropy T*S EENTRO = 0.01724792
eigenvalues EBANDS = -569.67199567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42560263 eV
energy without entropy = -90.44285055 energy(sigma->0) = -90.43135194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3966701E-02 (-0.7224307E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0396702 magnetization
Broyden mixing:
rms(total) = 0.12617E-01 rms(broyden)= 0.12615E-01
rms(prec ) = 0.30876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5522
2.6709 1.9399 1.0112 1.2263 1.2326 1.2326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.94346956
-Hartree energ DENC = -2798.76647744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25983980
PAW double counting = 5723.32694421 -5661.88344039
entropy T*S EENTRO = 0.01693410
eigenvalues EBANDS = -568.96199038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42956933 eV
energy without entropy = -90.44650344 energy(sigma->0) = -90.43521403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3562398E-02 (-0.6943591E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0440394 magnetization
Broyden mixing:
rms(total) = 0.13459E-01 rms(broyden)= 0.13449E-01
rms(prec ) = 0.23217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5080
2.6244 2.5750 0.9501 1.1192 1.1192 1.0839 1.0839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.94346956
-Hartree energ DENC = -2801.16307067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33298970
PAW double counting = 5723.89415176 -5662.43876176
entropy T*S EENTRO = 0.01655027
eigenvalues EBANDS = -566.65361179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43313173 eV
energy without entropy = -90.44968200 energy(sigma->0) = -90.43864849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2391582E-02 (-0.1727578E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0420360 magnetization
Broyden mixing:
rms(total) = 0.74363E-02 rms(broyden)= 0.74345E-02
rms(prec ) = 0.14472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6332
3.2528 2.5681 1.9560 0.9263 1.0858 1.0858 1.0953 1.0953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.94346956
-Hartree energ DENC = -2802.08533164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32847047
PAW double counting = 5708.68536066 -5647.22940973
entropy T*S EENTRO = 0.01652223
eigenvalues EBANDS = -565.72975605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43552331 eV
energy without entropy = -90.45204554 energy(sigma->0) = -90.44103072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3106722E-02 (-0.1407889E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0406836 magnetization
Broyden mixing:
rms(total) = 0.65653E-02 rms(broyden)= 0.65622E-02
rms(prec ) = 0.98273E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7073
4.3759 2.4444 2.3869 1.1444 1.1444 1.0654 0.8904 0.9569 0.9569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.94346956
-Hartree energ DENC = -2803.48115100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36143839
PAW double counting = 5717.14284855 -5655.68709153
entropy T*S EENTRO = 0.01636909
eigenvalues EBANDS = -564.36966429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43863003 eV
energy without entropy = -90.45499912 energy(sigma->0) = -90.44408640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1744887E-02 (-0.3248430E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0397325 magnetization
Broyden mixing:
rms(total) = 0.53182E-02 rms(broyden)= 0.53173E-02
rms(prec ) = 0.75750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7394
4.9620 2.5656 2.4473 1.0665 1.0665 1.2807 1.0797 1.0797 0.9231 0.9231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.94346956
-Hartree energ DENC = -2804.00447207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37647304
PAW double counting = 5721.36996843 -5659.91674052
entropy T*S EENTRO = 0.01627045
eigenvalues EBANDS = -563.86049501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44037492 eV
energy without entropy = -90.45664537 energy(sigma->0) = -90.44579840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1402931E-02 (-0.1009595E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0419351 magnetization
Broyden mixing:
rms(total) = 0.36778E-02 rms(broyden)= 0.36722E-02
rms(prec ) = 0.51374E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8577
6.0245 2.9322 2.5592 1.8246 1.0166 1.0166 1.1174 1.1174 0.9783 0.9783
0.8700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.94346956
-Hartree energ DENC = -2803.91474767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36102791
PAW double counting = 5715.30456817 -5653.84677192
entropy T*S EENTRO = 0.01624132
eigenvalues EBANDS = -563.94071642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44177785 eV
energy without entropy = -90.45801917 energy(sigma->0) = -90.44719162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7783442E-03 (-0.1324003E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0419415 magnetization
Broyden mixing:
rms(total) = 0.32379E-02 rms(broyden)= 0.32377E-02
rms(prec ) = 0.40507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8784
6.5063 3.0920 2.3399 2.3399 1.0343 1.0343 1.1407 1.1407 1.0082 1.0082
1.0078 0.8881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.94346956
-Hartree energ DENC = -2803.95771845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35886042
PAW double counting = 5716.16652037 -5654.70917366
entropy T*S EENTRO = 0.01626057
eigenvalues EBANDS = -563.89592620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44255619 eV
energy without entropy = -90.45881677 energy(sigma->0) = -90.44797639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3169904E-03 (-0.1068391E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0417530 magnetization
Broyden mixing:
rms(total) = 0.13937E-02 rms(broyden)= 0.13925E-02
rms(prec ) = 0.17994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9379
6.9690 3.5621 2.4362 2.4362 1.6777 1.0587 1.0587 1.1310 1.1310 0.9883
0.9883 0.8779 0.8779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.94346956
-Hartree energ DENC = -2803.91493686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35530307
PAW double counting = 5717.10697308 -5655.64905431
entropy T*S EENTRO = 0.01625289
eigenvalues EBANDS = -563.93603182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44287319 eV
energy without entropy = -90.45912608 energy(sigma->0) = -90.44829082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1515838E-03 (-0.5793186E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0411237 magnetization
Broyden mixing:
rms(total) = 0.84427E-03 rms(broyden)= 0.84302E-03
rms(prec ) = 0.10484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9253
7.1936 3.9759 2.6487 2.1944 1.8389 1.0425 1.0425 1.1150 1.1150 1.0835
1.0835 0.9783 0.8456 0.7963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.94346956
-Hartree energ DENC = -2803.96918694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35931019
PAW double counting = 5720.12935768 -5658.67246165
entropy T*S EENTRO = 0.01624570
eigenvalues EBANDS = -563.88491051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44302477 eV
energy without entropy = -90.45927047 energy(sigma->0) = -90.44844000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3460226E-04 (-0.4206411E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0410884 magnetization
Broyden mixing:
rms(total) = 0.94054E-03 rms(broyden)= 0.94044E-03
rms(prec ) = 0.11481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9600
7.5898 4.1337 2.5518 2.2818 2.2818 1.0745 1.0745 1.3487 1.1261 1.1261
1.1042 1.1042 0.9172 0.8430 0.8430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.94346956
-Hartree energ DENC = -2803.97015768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35952559
PAW double counting = 5719.92651007 -5658.46976830
entropy T*S EENTRO = 0.01625574
eigenvalues EBANDS = -563.88404555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44305937 eV
energy without entropy = -90.45931511 energy(sigma->0) = -90.44847795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.3799990E-04 (-0.7573201E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0411138 magnetization
Broyden mixing:
rms(total) = 0.56561E-03 rms(broyden)= 0.56551E-03
rms(prec ) = 0.71925E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9311
7.6122 4.3356 2.7999 2.7999 2.1093 1.4633 1.0658 1.0658 1.0563 1.0563
1.1059 1.1059 0.9228 0.8258 0.8258 0.7465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.94346956
-Hartree energ DENC = -2803.95749405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35913413
PAW double counting = 5718.60035821 -5657.14362079
entropy T*S EENTRO = 0.01625996
eigenvalues EBANDS = -563.89635559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44309737 eV
energy without entropy = -90.45935733 energy(sigma->0) = -90.44851736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7347316E-05 (-0.6874591E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0411138 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.94346956
-Hartree energ DENC = -2803.94437868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35837828
PAW double counting = 5718.21405293 -5656.75708241
entropy T*S EENTRO = 0.01625193
eigenvalues EBANDS = -563.90894753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44310472 eV
energy without entropy = -90.45935665 energy(sigma->0) = -90.44852203
--------------------------------------------------------------------------------------------------------
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 -79.6842 2 -79.7373 3 -79.6491 4 -79.6233 5 -93.0988
6 -93.1287 7 -92.9757 8 -92.9061 9 -39.6287 10 -39.6202
11 -39.6689 12 -39.6463 13 -39.6294 14 -39.5816 15 -39.8183
16 -39.8324 17 -39.9588 18 -43.8891
E-fermi : -5.8068 XC(G=0): -2.6596 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1980 2.00000
2 -24.0148 2.00000
3 -23.6787 2.00000
4 -23.3398 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.680 -16.762 -0.036 -0.019 0.001 0.045 0.024 -0.002
-16.762 20.568 0.045 0.024 -0.002 -0.057 -0.030 0.002
-0.036 0.045 -10.242 0.016 -0.039 12.651 -0.022 0.053
-0.019 0.024 0.016 -10.255 0.066 -0.022 12.668 -0.088
0.001 -0.002 -0.039 0.066 -10.343 0.053 -0.088 12.785
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0.024 -0.030 -0.022 12.668 -0.088 0.029 -15.568 0.119
-0.002 0.002 0.053 -0.088 12.785 -0.071 0.119 -15.726
total augmentation occupancy for first ion, spin component: 1
3.020 0.578 0.123 0.065 -0.004 0.050 0.026 -0.002
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0.123 0.115 2.263 -0.032 0.079 0.275 -0.022 0.054
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-0.002 -0.001 0.054 -0.091 0.412 0.015 -0.026 0.077
------------------------ 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 -10.60158 859.53346 -13.99044 -41.80689 -75.18943 -600.88515
Hartree 717.17083 1314.71866 772.05535 -46.67141 -39.79139 -425.27736
E(xc) -204.07624 -203.57116 -204.35974 0.06913 -0.07663 -0.37154
Local -1280.07772 -2733.00931 -1351.62390 95.39430 110.39927 1010.46765
n-local 16.99400 16.48008 16.02572 0.37510 -0.63193 -0.22172
augment 6.83888 6.76590 8.13901 -0.50856 0.31016 0.64294
Kinetic 742.98924 728.51858 763.06243 -6.82651 4.96852 15.70472
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2295295 -3.0307193 -3.1585128 0.0251727 -0.0114275 0.0595456
in kB -5.1742789 -4.8557498 -5.0604976 0.0403312 -0.0183089 0.0954025
external PRESSURE = -5.0301755 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
-----------------------------------------------------------------------------------------------
-.270E+02 0.164E+03 0.559E+02 0.275E+02 -.178E+03 -.637E+02 -.480E+00 0.146E+02 0.777E+01 -.264E-03 -.811E-03 0.225E-03
-.528E+02 -.348E+02 0.142E+03 0.482E+02 0.294E+02 -.160E+03 0.463E+01 0.536E+01 0.172E+02 0.611E-03 0.303E-03 -.105E-02
0.135E+02 0.583E+02 -.135E+03 -.114E+01 -.608E+02 0.147E+03 -.123E+02 0.264E+01 -.112E+02 0.321E-04 -.338E-03 0.423E-03
0.102E+03 -.163E+03 0.270E+02 -.136E+03 0.171E+03 -.423E+02 0.337E+02 -.862E+01 0.153E+02 -.155E-02 0.106E-02 0.259E-04
0.107E+03 0.135E+03 0.136E+01 -.109E+03 -.138E+03 -.159E+01 0.286E+01 0.224E+01 0.184E+00 -.450E-03 -.388E-03 0.409E-03
-.156E+03 0.660E+02 0.155E+02 0.160E+03 -.670E+02 -.148E+02 -.371E+01 0.995E+00 -.695E+00 0.438E-03 0.799E-04 -.168E-03
0.846E+02 -.307E+02 -.142E+03 -.861E+02 0.322E+02 0.144E+03 0.150E+01 -.158E+01 -.262E+01 -.219E-03 0.113E-02 -.546E-03
-.206E+02 -.144E+03 0.392E+02 0.200E+02 0.147E+03 -.393E+02 0.618E+00 -.307E+01 0.104E+00 0.121E-03 0.165E-03 -.285E-03
0.804E+01 0.444E+02 -.229E+02 -.800E+01 -.471E+02 0.245E+02 -.531E-01 0.275E+01 -.161E+01 -.716E-04 -.148E-03 0.916E-04
0.441E+02 0.133E+02 0.276E+02 -.466E+02 -.131E+02 -.295E+02 0.247E+01 -.186E+00 0.195E+01 -.112E-03 -.544E-04 0.458E-04
-.321E+02 0.304E+02 0.308E+02 0.336E+02 -.323E+02 -.329E+02 -.148E+01 0.189E+01 0.215E+01 0.103E-03 -.117E-03 -.138E-03
-.417E+02 -.562E+00 -.307E+02 0.435E+02 0.122E+01 0.331E+02 -.183E+01 -.658E+00 -.246E+01 0.147E-03 0.123E-04 0.146E-03
0.482E+02 0.137E+01 -.183E+02 -.514E+02 -.174E+01 0.186E+02 0.315E+01 0.386E+00 -.362E+00 -.877E-04 0.598E-04 0.993E-05
-.102E+02 -.127E+02 -.460E+02 0.116E+02 0.134E+02 0.488E+02 -.146E+01 -.630E+00 -.273E+01 0.144E-04 0.900E-04 0.968E-04
0.289E+02 -.238E+02 0.236E+02 -.318E+02 0.246E+02 -.246E+02 0.289E+01 -.807E+00 0.103E+01 -.532E-04 0.702E-04 -.801E-04
-.281E+02 -.268E+02 0.241E+02 0.302E+02 0.282E+02 -.258E+02 -.220E+01 -.139E+01 0.173E+01 0.553E-04 0.727E-04 -.104E-03
-.172E+02 -.285E+02 -.248E+02 0.175E+02 0.294E+02 0.276E+02 -.378E+00 -.902E+00 -.279E+01 0.286E-04 0.118E-03 0.112E-03
-.710E+02 -.571E+02 0.803E+01 0.783E+02 0.605E+02 -.938E+01 -.733E+01 -.346E+01 0.137E+01 -.969E-03 -.252E-03 0.190E-03
-----------------------------------------------------------------------------------------------
-.205E+02 -.954E+01 -.243E+02 0.142E-13 0.924E-13 0.131E-12 0.205E+02 0.953E+01 0.243E+02 -.223E-02 0.105E-02 -.597E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63409 2.57338 4.78255 0.028712 0.019310 -0.007768
5.55999 4.77233 3.50392 0.017386 -0.008982 0.004283
3.23057 3.73182 6.77955 -0.031904 0.097094 0.068676
2.69671 6.37301 6.26062 0.027918 0.025850 -0.020918
3.27107 2.50542 5.69351 0.015743 -0.045451 -0.048423
5.96754 3.37378 4.26311 -0.021705 -0.008006 0.009010
2.54506 5.12708 7.33385 0.033873 -0.102527 -0.004501
5.39373 6.40683 3.60204 0.033478 -0.000335 -0.001295
3.29539 1.22095 6.44338 -0.007832 0.010213 -0.014483
2.09749 2.59491 4.77897 -0.005312 -0.009626 0.017456
6.65221 2.50383 3.27488 -0.009721 -0.002451 0.002495
6.83654 3.69320 5.43207 -0.002239 0.003524 0.003352
1.07973 4.94077 7.50020 0.018243 0.010278 -0.020322
3.23519 5.42894 8.61798 -0.003849 0.010722 0.005057
4.04185 6.79075 3.11804 -0.036756 0.018924 -0.028196
6.44495 7.07197 2.77828 -0.018144 -0.011471 0.032554
5.54173 6.85443 5.02917 -0.011290 0.003072 -0.012643
3.57702 6.76179 6.11846 -0.026601 -0.010140 0.015667
-----------------------------------------------------------------------------------
total drift: 0.024494 -0.003501 0.000803
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4431047184 eV
energy without entropy= -90.4593566529 energy(sigma->0) = -90.44852203
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.979 0.005 4.218
2 1.234 2.974 0.005 4.213
3 1.235 2.975 0.005 4.215
4 1.245 2.944 0.010 4.200
5 0.671 0.957 0.309 1.937
6 0.670 0.957 0.308 1.935
7 0.674 0.960 0.299 1.933
8 0.687 0.977 0.205 1.869
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 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.15 26.05
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 158.995
User time (sec): 158.175
System time (sec): 0.820
Elapsed time (sec): 159.164
Maximum memory used (kb): 887816.
Average memory used (kb): N/A
Minor page faults: 150414
Major page faults: 0
Voluntary context switches: 2961