iterations/neb0_image02_iter198_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 05:43:49
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 0.462 0.257 0.491- 6 1.64 5 1.64
2 0.529 0.488 0.369- 6 1.64 8 1.65
3 0.316 0.359 0.695- 5 1.64 7 1.65
4 0.266 0.612 0.602- 18 0.96 7 1.65
5 0.328 0.240 0.584- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.584 0.346 0.429- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.248 0.506 0.728- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.556 0.651 0.360- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.340 0.110 0.656- 5 1.49
10 0.209 0.241 0.495- 5 1.49
11 0.644 0.268 0.319- 6 1.48
12 0.684 0.375 0.537- 6 1.49
13 0.102 0.490 0.744- 7 1.48
14 0.315 0.555 0.852- 7 1.49
15 0.430 0.716 0.316- 8 1.49
16 0.665 0.681 0.263- 8 1.49
17 0.592 0.704 0.495- 8 1.50
18 0.340 0.672 0.598- 4 0.96
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)
0.461964970 0.256953220 0.491186940
0.528838970 0.488135970 0.368649730
0.316326440 0.359377800 0.695233860
0.265743110 0.612057380 0.602272790
0.327929270 0.239716240 0.583953710
0.584332330 0.346379880 0.429410080
0.248437480 0.506104020 0.728012350
0.555532800 0.650621560 0.359927790
0.340303110 0.110269430 0.655976010
0.209048520 0.241067360 0.494688000
0.644120500 0.267787690 0.318765560
0.683676370 0.375395250 0.536778580
0.102005640 0.489914090 0.743582840
0.315132250 0.555190850 0.851559910
0.429606990 0.716328210 0.315610130
0.664792060 0.680961210 0.262698580
0.592157590 0.703823790 0.495196590
0.340137750 0.672434050 0.597554630
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)
0.46196497 0.25695322 0.49118694
0.52883897 0.48813597 0.36864973
0.31632644 0.35937780 0.69523386
0.26574311 0.61205738 0.60227279
0.32792927 0.23971624 0.58395371
0.58433233 0.34637988 0.42941008
0.24843748 0.50610402 0.72801235
0.55553280 0.65062156 0.35992779
0.34030311 0.11026943 0.65597601
0.20904852 0.24106736 0.49468800
0.64412050 0.26778769 0.31876556
0.68367637 0.37539525 0.53677858
0.10200564 0.48991409 0.74358284
0.31513225 0.55519085 0.85155991
0.42960699 0.71632821 0.31561013
0.66479206 0.68096121 0.26269858
0.59215759 0.70382379 0.49519659
0.34013775 0.67243405 0.59755463
position of ions in cartesian coordinates (Angst):
4.61964970 2.56953220 4.91186940
5.28838970 4.88135970 3.68649730
3.16326440 3.59377800 6.95233860
2.65743110 6.12057380 6.02272790
3.27929270 2.39716240 5.83953710
5.84332330 3.46379880 4.29410080
2.48437480 5.06104020 7.28012350
5.55532800 6.50621560 3.59927790
3.40303110 1.10269430 6.55976010
2.09048520 2.41067360 4.94688000
6.44120500 2.67787690 3.18765560
6.83676370 3.75395250 5.36778580
1.02005640 4.89914090 7.43582840
3.15132250 5.55190850 8.51559910
4.29606990 7.16328210 3.15610130
6.64792060 6.80961210 2.62698580
5.92157590 7.03823790 4.95196590
3.40137750 6.72434050 5.97554630
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1350
Maximum index for augmentation-charges 4069 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3639866E+03 (-0.1433384E+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 = 855.90557799
-Hartree energ DENC = -2649.63714129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86096595
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01321628
eigenvalues EBANDS = -274.88085922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.98657770 eV
energy without entropy = 363.97336141 energy(sigma->0) = 363.98217227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3625609E+03 (-0.3508214E+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 = 855.90557799
-Hartree energ DENC = -2649.63714129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86096595
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00235919
eigenvalues EBANDS = -637.43088144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.42569837 eV
energy without entropy = 1.42333919 energy(sigma->0) = 1.42491198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9702251E+02 (-0.9669322E+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 = 855.90557799
-Hartree energ DENC = -2649.63714129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86096595
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02055053
eigenvalues EBANDS = -734.47158745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59681629 eV
energy without entropy = -95.61736682 energy(sigma->0) = -95.60366647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4663987E+01 (-0.4653119E+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 = 855.90557799
-Hartree energ DENC = -2649.63714129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86096595
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02686268
eigenvalues EBANDS = -739.14188649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26080319 eV
energy without entropy = -100.28766586 energy(sigma->0) = -100.26975741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9195675E-01 (-0.9191813E-01)
number of electron 50.0000020 magnetization
augmentation part 2.6748024 magnetization
Broyden mixing:
rms(total) = 0.22259E+01 rms(broyden)= 0.22249E+01
rms(prec ) = 0.27376E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.90557799
-Hartree energ DENC = -2649.63714129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86096595
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02648607
eigenvalues EBANDS = -739.23346664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35275994 eV
energy without entropy = -100.37924601 energy(sigma->0) = -100.36158863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8674787E+01 (-0.3094684E+01)
number of electron 50.0000016 magnetization
augmentation part 2.1127847 magnetization
Broyden mixing:
rms(total) = 0.11737E+01 rms(broyden)= 0.11733E+01
rms(prec ) = 0.13068E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1685
1.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.90557799
-Hartree energ DENC = -2752.95069219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64731462
PAW double counting = 3108.77461402 -3047.19561797
entropy T*S EENTRO = 0.02260766
eigenvalues EBANDS = -632.51692830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67797298 eV
energy without entropy = -91.70058064 energy(sigma->0) = -91.68550886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8223581E+00 (-0.1842472E+00)
number of electron 50.0000016 magnetization
augmentation part 2.0237658 magnetization
Broyden mixing:
rms(total) = 0.48430E+00 rms(broyden)= 0.48423E+00
rms(prec ) = 0.59069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2579
1.1461 1.3697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.90557799
-Hartree energ DENC = -2779.44303169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75796983
PAW double counting = 4748.18621790 -4686.72238757
entropy T*S EENTRO = 0.02118615
eigenvalues EBANDS = -607.19629871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85561492 eV
energy without entropy = -90.87680107 energy(sigma->0) = -90.86267697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3812994E+00 (-0.5507399E-01)
number of electron 50.0000017 magnetization
augmentation part 2.0473772 magnetization
Broyden mixing:
rms(total) = 0.16999E+00 rms(broyden)= 0.16998E+00
rms(prec ) = 0.23097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
2.2028 1.1002 1.1002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.90557799
-Hartree energ DENC = -2794.21624695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98339892
PAW double counting = 5454.44204652 -5392.97934364
entropy T*S EENTRO = 0.02028457
eigenvalues EBANDS = -593.26518412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47431551 eV
energy without entropy = -90.49460008 energy(sigma->0) = -90.48107704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8672843E-01 (-0.1380818E-01)
number of electron 50.0000018 magnetization
augmentation part 2.0509420 magnetization
Broyden mixing:
rms(total) = 0.42873E-01 rms(broyden)= 0.42850E-01
rms(prec ) = 0.85227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5352
2.3949 1.1070 1.1070 1.5319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.90557799
-Hartree energ DENC = -2810.31398857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02629119
PAW double counting = 5768.82570928 -5707.41925841
entropy T*S EENTRO = 0.01979709
eigenvalues EBANDS = -578.06686685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38758708 eV
energy without entropy = -90.40738417 energy(sigma->0) = -90.39418611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5250483E-02 (-0.4991582E-02)
number of electron 50.0000017 magnetization
augmentation part 2.0398901 magnetization
Broyden mixing:
rms(total) = 0.33013E-01 rms(broyden)= 0.32999E-01
rms(prec ) = 0.54838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5433
2.2686 2.2686 0.9240 1.1278 1.1278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.90557799
-Hartree energ DENC = -2819.25745890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40572783
PAW double counting = 5807.10349723 -5745.71241737
entropy T*S EENTRO = 0.01936361
eigenvalues EBANDS = -569.48177819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38233660 eV
energy without entropy = -90.40170021 energy(sigma->0) = -90.38879113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3618786E-02 (-0.8089155E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0430479 magnetization
Broyden mixing:
rms(total) = 0.12436E-01 rms(broyden)= 0.12434E-01
rms(prec ) = 0.31412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5498
2.6678 1.9808 1.0272 1.1777 1.2228 1.2228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.90557799
-Hartree energ DENC = -2819.78663069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32973295
PAW double counting = 5750.14670924 -5688.72004047
entropy T*S EENTRO = 0.01927782
eigenvalues EBANDS = -568.91573343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38595538 eV
energy without entropy = -90.40523321 energy(sigma->0) = -90.39238132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3102996E-02 (-0.7096846E-03)
number of electron 50.0000018 magnetization
augmentation part 2.0469525 magnetization
Broyden mixing:
rms(total) = 0.13742E-01 rms(broyden)= 0.13733E-01
rms(prec ) = 0.23991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5118
2.6241 2.6241 0.9640 1.1368 1.1368 1.0484 1.0484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.90557799
-Hartree energ DENC = -2822.29166053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40722126
PAW double counting = 5752.01752635 -5690.57935042
entropy T*S EENTRO = 0.01901044
eigenvalues EBANDS = -566.50253466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38905838 eV
energy without entropy = -90.40806882 energy(sigma->0) = -90.39539519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2428596E-02 (-0.1932233E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0449785 magnetization
Broyden mixing:
rms(total) = 0.81092E-02 rms(broyden)= 0.81071E-02
rms(prec ) = 0.15279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6370
3.2972 2.5153 2.0406 0.9324 1.0878 1.0878 1.0676 1.0676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.90557799
-Hartree energ DENC = -2823.22230077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40076822
PAW double counting = 5735.69926537 -5674.25925074
entropy T*S EENTRO = 0.01897633
eigenvalues EBANDS = -565.56967455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39148698 eV
energy without entropy = -90.41046330 energy(sigma->0) = -90.39781242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3258439E-02 (-0.1468719E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0435429 magnetization
Broyden mixing:
rms(total) = 0.71242E-02 rms(broyden)= 0.71215E-02
rms(prec ) = 0.10443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6985
4.3083 2.4232 2.4232 1.1528 1.1528 1.0683 0.8912 0.9332 0.9332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.90557799
-Hartree energ DENC = -2824.75978518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44181476
PAW double counting = 5746.46016484 -5685.02032073
entropy T*S EENTRO = 0.01883557
eigenvalues EBANDS = -564.07618386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39474541 eV
energy without entropy = -90.41358099 energy(sigma->0) = -90.40102394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1777051E-02 (-0.3066418E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0427347 magnetization
Broyden mixing:
rms(total) = 0.55406E-02 rms(broyden)= 0.55399E-02
rms(prec ) = 0.78790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7673
5.0879 2.6574 2.3873 1.0603 1.0603 1.3837 1.0798 1.0798 0.9383 0.9383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.90557799
-Hartree energ DENC = -2825.23964106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45348352
PAW double counting = 5748.81377405 -5687.37589181
entropy T*S EENTRO = 0.01877904
eigenvalues EBANDS = -563.60775539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39652247 eV
energy without entropy = -90.41530151 energy(sigma->0) = -90.40278215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1526150E-02 (-0.1143103E-03)
number of electron 50.0000018 magnetization
augmentation part 2.0451249 magnetization
Broyden mixing:
rms(total) = 0.41236E-02 rms(broyden)= 0.41178E-02
rms(prec ) = 0.56380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8353
5.9062 2.8238 2.5623 1.7696 1.0192 1.0192 1.1262 1.1262 0.9846 0.9846
0.8666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.90557799
-Hartree energ DENC = -2825.11215239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43463170
PAW double counting = 5741.68531371 -5680.24253399
entropy T*S EENTRO = 0.01879087
eigenvalues EBANDS = -563.72282769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39804862 eV
energy without entropy = -90.41683948 energy(sigma->0) = -90.40431224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.6991404E-03 (-0.1467264E-04)
number of electron 50.0000018 magnetization
augmentation part 2.0449030 magnetization
Broyden mixing:
rms(total) = 0.30894E-02 rms(broyden)= 0.30892E-02
rms(prec ) = 0.38627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8286
6.2120 2.9506 2.3976 2.1231 1.0354 1.0354 1.1672 1.1672 0.9709 0.9709
0.9563 0.9563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.90557799
-Hartree energ DENC = -2825.19399011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43565173
PAW double counting = 5743.95135006 -5682.50990941
entropy T*S EENTRO = 0.01880268
eigenvalues EBANDS = -563.64138189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39874776 eV
energy without entropy = -90.41755044 energy(sigma->0) = -90.40501532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3277880E-03 (-0.1022549E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0447228 magnetization
Broyden mixing:
rms(total) = 0.12659E-02 rms(broyden)= 0.12647E-02
rms(prec ) = 0.16844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9414
7.0454 3.4876 2.4981 2.3012 1.6341 1.0618 1.0618 1.1698 1.1698 1.0124
1.0124 0.8921 0.8921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.90557799
-Hartree energ DENC = -2825.14245063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43165164
PAW double counting = 5744.77657100 -5683.33464853
entropy T*S EENTRO = 0.01878425
eigenvalues EBANDS = -563.68971245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39907554 eV
energy without entropy = -90.41785979 energy(sigma->0) = -90.40533696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1754107E-03 (-0.5463143E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0441465 magnetization
Broyden mixing:
rms(total) = 0.75947E-03 rms(broyden)= 0.75817E-03
rms(prec ) = 0.97603E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9308
7.2815 4.0090 2.6316 2.2378 1.6282 1.0589 1.0589 1.1360 1.1360 1.1024
1.1024 0.9752 0.8693 0.8042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.90557799
-Hartree energ DENC = -2825.19657128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43545045
PAW double counting = 5747.72327667 -5686.28236252
entropy T*S EENTRO = 0.01877255
eigenvalues EBANDS = -563.63854601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39925095 eV
energy without entropy = -90.41802350 energy(sigma->0) = -90.40550847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3255617E-04 (-0.4844541E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0441621 magnetization
Broyden mixing:
rms(total) = 0.69990E-03 rms(broyden)= 0.69981E-03
rms(prec ) = 0.86904E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9378
7.5192 4.0671 2.4804 2.3415 1.8019 1.0811 1.0811 1.2301 1.2301 1.2781
1.2781 1.0826 0.9215 0.8367 0.8367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.90557799
-Hartree energ DENC = -2825.18415456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43470821
PAW double counting = 5747.17673062 -5685.73572650
entropy T*S EENTRO = 0.01878518
eigenvalues EBANDS = -563.65035565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39928351 eV
energy without entropy = -90.41806869 energy(sigma->0) = -90.40554524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.4626779E-04 (-0.9820099E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0442449 magnetization
Broyden mixing:
rms(total) = 0.44302E-03 rms(broyden)= 0.44285E-03
rms(prec ) = 0.56904E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9481
7.6475 4.3454 2.7975 2.7975 2.1004 1.5553 1.0674 1.0674 1.0636 1.0636
1.0973 1.0973 0.9047 0.8472 0.8585 0.8585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.90557799
-Hartree energ DENC = -2825.16778078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43418793
PAW double counting = 5745.76265018 -5684.32151017
entropy T*S EENTRO = 0.01879762
eigenvalues EBANDS = -563.66640374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39932978 eV
energy without entropy = -90.41812739 energy(sigma->0) = -90.40559565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8444568E-05 (-0.5614150E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0442449 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.90557799
-Hartree energ DENC = -2825.16032037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43385586
PAW double counting = 5745.57060923 -5684.12934267
entropy T*S EENTRO = 0.01878784
eigenvalues EBANDS = -563.67365731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39933822 eV
energy without entropy = -90.41812607 energy(sigma->0) = -90.40560084
--------------------------------------------------------------------------------------------------------
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 -79.6864 2 -79.7036 3 -79.6285 4 -79.6600 5 -93.0702
6 -93.0930 7 -92.9830 8 -92.8516 9 -39.6331 10 -39.6088
11 -39.6183 12 -39.6287 13 -39.5977 14 -39.6566 15 -39.7842
16 -39.8058 17 -39.8523 18 -44.1376
E-fermi : -5.7858 XC(G=0): -2.6681 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2355 2.00000
2 -24.0301 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.763 20.569 0.045 0.019 -0.007 -0.057 -0.024 0.008
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-0.015 0.019 0.025 -10.260 0.069 -0.033 12.674 -0.092
0.005 -0.007 -0.045 0.069 -10.331 0.061 -0.092 12.770
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total augmentation occupancy for first ion, spin component: 1
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-0.007 -0.003 0.062 -0.094 0.397 0.018 -0.026 0.073
------------------------ 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 -25.52008 898.66582 -17.24226 0.73547 -156.40686 -602.14956
Hartree 726.30192 1334.08080 764.79429 -35.23609 -91.62949 -430.91318
E(xc) -204.28488 -203.57234 -204.44164 0.19092 -0.16487 -0.31087
Local -1280.26612 -2785.90022 -1340.55686 47.74600 240.74362 1019.75941
n-local 16.67603 16.61182 16.14577 0.19324 -0.31643 -0.31806
augment 7.23311 6.43231 8.10175 -0.80249 0.36803 0.49215
Kinetic 749.83016 723.49992 762.68688 -12.71676 7.57742 13.39840
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4967996 -2.6488373 -2.9790160 0.1102830 0.1714142 -0.0417233
in kB -4.0003157 -4.2439071 -4.7729119 0.1766929 0.2746359 -0.0668481
external PRESSURE = -4.3390449 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
-----------------------------------------------------------------------------------------------
-.420E+02 0.164E+03 0.509E+02 0.441E+02 -.179E+03 -.570E+02 -.210E+01 0.146E+02 0.610E+01 0.145E-04 -.124E-03 0.580E-03
-.130E+02 -.412E+02 0.127E+03 -.333E+01 0.370E+02 -.137E+03 0.163E+02 0.429E+01 0.105E+02 0.109E-02 0.498E-03 0.188E-03
0.171E+02 0.671E+02 -.162E+03 -.637E+01 -.716E+02 0.177E+03 -.108E+02 0.455E+01 -.158E+02 0.140E-04 -.627E-03 0.267E-03
0.105E+03 -.143E+03 0.522E+02 -.135E+03 0.138E+03 -.748E+02 0.292E+02 0.466E+01 0.227E+02 -.727E-03 0.644E-03 -.219E-03
0.969E+02 0.144E+03 -.221E+01 -.996E+02 -.146E+03 0.187E+01 0.279E+01 0.229E+01 0.273E+00 -.109E-02 -.344E-03 0.105E-02
-.157E+03 0.611E+02 0.314E+02 0.161E+03 -.619E+02 -.315E+02 -.390E+01 0.651E+00 0.164E+00 0.137E-02 -.204E-04 -.295E-04
0.870E+02 -.486E+02 -.141E+03 -.887E+02 0.503E+02 0.143E+03 0.181E+01 -.171E+01 -.255E+01 -.818E-04 0.539E-03 -.547E-03
-.481E+02 -.142E+03 0.467E+02 0.483E+02 0.145E+03 -.469E+02 -.268E+00 -.324E+01 0.178E+00 0.128E-03 0.876E-03 -.302E-04
0.445E+01 0.451E+02 -.228E+02 -.418E+01 -.479E+02 0.244E+02 -.265E+00 0.277E+01 -.154E+01 -.879E-04 -.105E-03 0.968E-04
0.442E+02 0.167E+02 0.266E+02 -.467E+02 -.166E+02 -.286E+02 0.253E+01 -.243E-01 0.192E+01 -.102E-03 -.579E-04 0.988E-04
-.300E+02 0.281E+02 0.355E+02 0.313E+02 -.298E+02 -.379E+02 -.129E+01 0.170E+01 0.240E+01 0.106E-03 -.928E-04 -.537E-04
-.442E+02 -.171E+00 -.271E+02 0.463E+02 0.764E+00 0.294E+02 -.209E+01 -.593E+00 -.226E+01 0.110E-03 -.200E-04 0.700E-04
0.489E+02 -.511E+00 -.181E+02 -.521E+02 0.139E+00 0.184E+02 0.319E+01 0.331E+00 -.332E+00 -.725E-04 0.126E-04 0.757E-06
-.936E+01 -.190E+02 -.452E+02 0.108E+02 0.201E+02 0.478E+02 -.141E+01 -.102E+01 -.264E+01 0.767E-05 0.711E-04 0.564E-04
0.238E+02 -.292E+02 0.221E+02 -.265E+02 0.306E+02 -.231E+02 0.267E+01 -.138E+01 0.946E+00 0.125E-04 0.986E-04 0.465E-05
-.305E+02 -.192E+02 0.280E+02 0.327E+02 0.198E+02 -.300E+02 -.226E+01 -.637E+00 0.203E+01 0.626E-05 0.868E-04 -.344E-04
-.208E+02 -.285E+02 -.250E+02 0.216E+02 0.295E+02 0.277E+02 -.777E+00 -.109E+01 -.272E+01 -.102E-04 0.949E-04 0.442E-04
-.596E+02 -.764E+02 0.191E+01 0.666E+02 0.822E+02 -.251E+01 -.658E+01 -.556E+01 0.636E+00 -.599E-03 -.345E-03 0.571E-04
-----------------------------------------------------------------------------------------------
-.267E+02 -.206E+02 -.199E+02 -.284E-13 -.284E-13 -.204E-13 0.268E+02 0.206E+02 0.199E+02 0.834E-04 0.118E-02 0.160E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.61965 2.56953 4.91187 0.026875 0.043995 -0.027157
5.28839 4.88136 3.68650 0.004681 0.105081 -0.039935
3.16326 3.59378 6.95234 -0.012628 0.113166 0.065731
2.65743 6.12057 6.02273 -0.441530 -0.278952 0.045772
3.27929 2.39716 5.83954 0.024059 -0.097484 -0.063142
5.84332 3.46380 4.29410 0.054802 -0.116351 0.034988
2.48437 5.06104 7.28012 0.054083 -0.009035 -0.075666
5.55533 6.50622 3.59928 -0.056028 -0.013874 -0.021099
3.40303 1.10269 6.55976 0.004887 0.010627 0.024578
2.09049 2.41067 4.94688 -0.057768 0.006737 -0.028777
6.44120 2.67788 3.18766 0.022695 -0.033627 -0.028372
6.83676 3.75395 5.36779 0.000284 -0.000404 0.023984
1.02006 4.89914 7.43583 -0.060960 -0.040588 0.024773
3.15132 5.55191 8.51560 0.006384 0.051158 0.008184
4.29607 7.16328 3.15610 -0.028442 0.007271 -0.021498
6.64792 6.80961 2.62699 -0.004855 -0.008737 0.054660
5.92158 7.03824 4.95197 0.017457 -0.010004 -0.015732
3.40138 6.72434 5.97555 0.446005 0.271020 0.038710
-----------------------------------------------------------------------------------
total drift: 0.007036 -0.010524 -0.003552
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3993382231 eV
energy without entropy= -90.4181260677 energy(sigma->0) = -90.40560084
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.981 0.005 4.220
2 1.235 2.973 0.005 4.213
3 1.237 2.972 0.005 4.214
4 1.243 2.955 0.010 4.208
5 0.671 0.961 0.311 1.942
6 0.670 0.961 0.312 1.943
7 0.675 0.961 0.299 1.934
8 0.687 0.979 0.203 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.75 1.15 26.08
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 155.330
User time (sec): 154.258
System time (sec): 1.072
Elapsed time (sec): 155.472
Maximum memory used (kb): 897568.
Average memory used (kb): N/A
Minor page faults: 149672
Major page faults: 0
Voluntary context switches: 2919