./iterations/neb0_image09_iter139_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 02:58:03
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.215 0.494- 5 1.64 6 1.64
2 0.564 0.453 0.400- 6 1.64 8 1.65
3 0.326 0.352 0.678- 7 1.64 5 1.65
4 0.372 0.581 0.541- 8 1.64 7 1.64
5 0.335 0.216 0.584- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.604 0.299 0.444- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.298 0.514 0.672- 14 1.49 13 1.49 3 1.64 4 1.64
8 0.509 0.598 0.452- 16 1.48 17 1.49 4 1.64 2 1.65
9 0.338 0.099 0.675- 5 1.48
10 0.218 0.212 0.492- 5 1.49
11 0.659 0.230 0.325- 6 1.48
12 0.703 0.306 0.556- 6 1.49
13 0.153 0.540 0.657- 7 1.49
14 0.353 0.572 0.797- 7 1.49
15 0.321 0.890 0.419- 18 0.74
16 0.474 0.677 0.331- 8 1.48
17 0.613 0.665 0.535- 8 1.49
18 0.299 0.854 0.479- 15 0.74
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)
0.472024290 0.215401940 0.494339340
0.564346260 0.452525110 0.400144530
0.326010660 0.351675540 0.677682560
0.372212170 0.580976060 0.541193350
0.334522690 0.215931400 0.584062870
0.604151200 0.299325720 0.444300150
0.298115730 0.513620530 0.671658560
0.508598350 0.598442620 0.451934440
0.337696280 0.098701150 0.674848090
0.217729990 0.211572460 0.491570120
0.659134390 0.229982480 0.325438460
0.702750630 0.306070810 0.555706000
0.152532960 0.539947670 0.656746400
0.353272650 0.572177800 0.796637180
0.321486070 0.890350010 0.418808290
0.473952530 0.677405600 0.331473590
0.612876260 0.664785500 0.535491230
0.298673020 0.853625540 0.479022740
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)
0.47202429 0.21540194 0.49433934
0.56434626 0.45252511 0.40014453
0.32601066 0.35167554 0.67768256
0.37221217 0.58097606 0.54119335
0.33452269 0.21593140 0.58406287
0.60415120 0.29932572 0.44430015
0.29811573 0.51362053 0.67165856
0.50859835 0.59844262 0.45193444
0.33769628 0.09870115 0.67484809
0.21772999 0.21157246 0.49157012
0.65913439 0.22998248 0.32543846
0.70275063 0.30607081 0.55570600
0.15253296 0.53994767 0.65674640
0.35327265 0.57217780 0.79663718
0.32148607 0.89035001 0.41880829
0.47395253 0.67740560 0.33147359
0.61287626 0.66478550 0.53549123
0.29867302 0.85362554 0.47902274
position of ions in cartesian coordinates (Angst):
4.72024290 2.15401940 4.94339340
5.64346260 4.52525110 4.00144530
3.26010660 3.51675540 6.77682560
3.72212170 5.80976060 5.41193350
3.34522690 2.15931400 5.84062870
6.04151200 2.99325720 4.44300150
2.98115730 5.13620530 6.71658560
5.08598350 5.98442620 4.51934440
3.37696280 0.98701150 6.74848090
2.17729990 2.11572460 4.91570120
6.59134390 2.29982480 3.25438460
7.02750630 3.06070810 5.55706000
1.52532960 5.39947670 6.56746400
3.53272650 5.72177800 7.96637180
3.21486070 8.90350010 4.18808290
4.73952530 6.77405600 3.31473590
6.12876260 6.64785500 5.35491230
2.98673020 8.53625540 4.79022740
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4066 (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) : 0.3745365E+03 (-0.1428301E+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 = 1073.59997991
-Hartree energ DENC = -2864.76406243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08215398
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01990461
eigenvalues EBANDS = -267.12631399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.53648007 eV
energy without entropy = 374.51657546 energy(sigma->0) = 374.52984520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3721253E+03 (-0.3598887E+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 = 1073.59997991
-Hartree energ DENC = -2864.76406243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08215398
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00390487
eigenvalues EBANDS = -639.23558448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.41120985 eV
energy without entropy = 2.40730498 energy(sigma->0) = 2.40990822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9934382E+02 (-0.9900819E+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 = 1073.59997991
-Hartree energ DENC = -2864.76406243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08215398
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01447572
eigenvalues EBANDS = -738.58997362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.93260845 eV
energy without entropy = -96.94708416 energy(sigma->0) = -96.93743369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4340244E+01 (-0.4331126E+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 = 1073.59997991
-Hartree energ DENC = -2864.76406243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08215398
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01840893
eigenvalues EBANDS = -742.93415078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27285239 eV
energy without entropy = -101.29126133 energy(sigma->0) = -101.27898870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8448047E-01 (-0.8443961E-01)
number of electron 49.9999993 magnetization
augmentation part 2.6998381 magnetization
Broyden mixing:
rms(total) = 0.22715E+01 rms(broyden)= 0.22706E+01
rms(prec ) = 0.27753E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.59997991
-Hartree energ DENC = -2864.76406243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08215398
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01807164
eigenvalues EBANDS = -743.01829396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35733286 eV
energy without entropy = -101.37540450 energy(sigma->0) = -101.36335674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8675411E+01 (-0.3092476E+01)
number of electron 49.9999994 magnetization
augmentation part 2.1306737 magnetization
Broyden mixing:
rms(total) = 0.11919E+01 rms(broyden)= 0.11915E+01
rms(prec ) = 0.13247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1893
1.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.59997991
-Hartree energ DENC = -2966.77210622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92557694
PAW double counting = 3156.72317538 -3095.11485717
entropy T*S EENTRO = 0.01716796
eigenvalues EBANDS = -637.69601032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68192232 eV
energy without entropy = -92.69909028 energy(sigma->0) = -92.68764497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8754462E+00 (-0.1719101E+00)
number of electron 49.9999994 magnetization
augmentation part 2.0452064 magnetization
Broyden mixing:
rms(total) = 0.47981E+00 rms(broyden)= 0.47974E+00
rms(prec ) = 0.58389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
1.1109 1.4438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.59997991
-Hartree energ DENC = -2993.14891887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10988901
PAW double counting = 4874.02503341 -4812.54104653
entropy T*S EENTRO = 0.01520190
eigenvalues EBANDS = -612.50176617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80647615 eV
energy without entropy = -91.82167805 energy(sigma->0) = -91.81154345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3784672E+00 (-0.5454490E-01)
number of electron 49.9999995 magnetization
augmentation part 2.0637085 magnetization
Broyden mixing:
rms(total) = 0.16264E+00 rms(broyden)= 0.16262E+00
rms(prec ) = 0.22172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.1955 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.59997991
-Hartree energ DENC = -3008.88550060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42182936
PAW double counting = 5646.31111025 -5584.83993521
entropy T*S EENTRO = 0.01401614
eigenvalues EBANDS = -597.68466000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42800894 eV
energy without entropy = -91.44202509 energy(sigma->0) = -91.43268099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8157491E-01 (-0.1318376E-01)
number of electron 49.9999995 magnetization
augmentation part 2.0661784 magnetization
Broyden mixing:
rms(total) = 0.42475E-01 rms(broyden)= 0.42454E-01
rms(prec ) = 0.85684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5847
2.4389 1.0975 1.0975 1.7050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.59997991
-Hartree energ DENC = -3024.62080990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42321025
PAW double counting = 5947.49549440 -5886.07641927
entropy T*S EENTRO = 0.01396538
eigenvalues EBANDS = -582.81700600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34643404 eV
energy without entropy = -91.36039941 energy(sigma->0) = -91.35108916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) : 0.8512683E-02 (-0.4628038E-02)
number of electron 49.9999995 magnetization
augmentation part 2.0553164 magnetization
Broyden mixing:
rms(total) = 0.30483E-01 rms(broyden)= 0.30470E-01
rms(prec ) = 0.53390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6447
2.4754 2.4754 0.9490 1.1618 1.1618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.59997991
-Hartree energ DENC = -3034.62302874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81424461
PAW double counting = 5959.62359456 -5898.22008978
entropy T*S EENTRO = 0.01428296
eigenvalues EBANDS = -573.18205607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33792136 eV
energy without entropy = -91.35220432 energy(sigma->0) = -91.34268234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4298981E-02 (-0.1280374E-02)
number of electron 49.9999995 magnetization
augmentation part 2.0625682 magnetization
Broyden mixing:
rms(total) = 0.13703E-01 rms(broyden)= 0.13695E-01
rms(prec ) = 0.29648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6626
2.8143 1.9428 1.9428 0.9505 1.1627 1.1627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.59997991
-Hartree energ DENC = -3035.74326808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71888382
PAW double counting = 5880.39518775 -5818.94458598
entropy T*S EENTRO = 0.01421953
eigenvalues EBANDS = -572.01778847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34222034 eV
energy without entropy = -91.35643986 energy(sigma->0) = -91.34696018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.3039868E-02 (-0.3027871E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0632565 magnetization
Broyden mixing:
rms(total) = 0.11687E-01 rms(broyden)= 0.11686E-01
rms(prec ) = 0.19759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7853
3.6318 2.5640 2.0027 0.9801 1.0173 1.1505 1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.59997991
-Hartree energ DENC = -3038.79895050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81677532
PAW double counting = 5895.19622102 -5833.74187014
entropy T*S EENTRO = 0.01417542
eigenvalues EBANDS = -569.06674242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34526020 eV
energy without entropy = -91.35943562 energy(sigma->0) = -91.34998534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3825307E-02 (-0.1649929E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0604816 magnetization
Broyden mixing:
rms(total) = 0.42591E-02 rms(broyden)= 0.42552E-02
rms(prec ) = 0.86485E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8801
4.5832 2.5776 2.1528 1.4545 1.1575 1.1575 0.9697 0.9882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.59997991
-Hartree energ DENC = -3040.45230738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83438630
PAW double counting = 5897.66686316 -5836.21434462
entropy T*S EENTRO = 0.01422415
eigenvalues EBANDS = -567.43303822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34908551 eV
energy without entropy = -91.36330966 energy(sigma->0) = -91.35382689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3209149E-02 (-0.5208549E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0601135 magnetization
Broyden mixing:
rms(total) = 0.35874E-02 rms(broyden)= 0.35859E-02
rms(prec ) = 0.56472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9322
5.5080 2.6692 2.3695 1.5438 0.9207 1.0951 1.0951 1.0944 1.0944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.59997991
-Hartree energ DENC = -3041.05876003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84148972
PAW double counting = 5903.94814080 -5842.49659329
entropy T*S EENTRO = 0.01425719
eigenvalues EBANDS = -566.83596015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35229466 eV
energy without entropy = -91.36655185 energy(sigma->0) = -91.35704706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1727514E-02 (-0.1514436E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0597348 magnetization
Broyden mixing:
rms(total) = 0.33513E-02 rms(broyden)= 0.33510E-02
rms(prec ) = 0.46320E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0261
6.3998 2.8715 2.4036 2.0433 1.1955 1.1955 0.9557 0.9557 1.1202 1.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.59997991
-Hartree energ DENC = -3041.26490456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84529335
PAW double counting = 5904.44311801 -5842.99319819
entropy T*S EENTRO = 0.01423604
eigenvalues EBANDS = -566.63369792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35402217 eV
energy without entropy = -91.36825821 energy(sigma->0) = -91.35876752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.1207156E-02 (-0.3470065E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0611146 magnetization
Broyden mixing:
rms(total) = 0.21429E-02 rms(broyden)= 0.21407E-02
rms(prec ) = 0.28471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0187
6.8816 3.2229 2.5273 1.9811 1.1530 1.1530 1.1964 0.9538 0.9538 1.0916
1.0916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.59997991
-Hartree energ DENC = -3041.06037931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82851677
PAW double counting = 5896.44853589 -5834.99533939
entropy T*S EENTRO = 0.01421225
eigenvalues EBANDS = -566.82590665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35522933 eV
energy without entropy = -91.36944158 energy(sigma->0) = -91.35996675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2568502E-03 (-0.6605216E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0608483 magnetization
Broyden mixing:
rms(total) = 0.10909E-02 rms(broyden)= 0.10903E-02
rms(prec ) = 0.14654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0426
7.1150 3.5885 2.6417 2.2571 1.6951 1.1646 1.1646 1.1076 1.1076 0.8958
0.8958 0.8780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.59997991
-Hartree energ DENC = -3041.10693725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83149586
PAW double counting = 5898.98528276 -5837.53313514
entropy T*S EENTRO = 0.01423826
eigenvalues EBANDS = -566.78156178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35548618 eV
energy without entropy = -91.36972444 energy(sigma->0) = -91.36023227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 564
total energy-change (2. order) :-0.2602135E-03 (-0.4525243E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0607906 magnetization
Broyden mixing:
rms(total) = 0.10477E-02 rms(broyden)= 0.10475E-02
rms(prec ) = 0.13128E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0240
7.3185 4.1199 2.6448 2.3757 1.8654 1.1554 1.1554 1.0696 1.0696 0.9088
0.9088 0.8601 0.8601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.59997991
-Hartree energ DENC = -3041.06249684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82955281
PAW double counting = 5898.44894694 -5836.99641277
entropy T*S EENTRO = 0.01424030
eigenvalues EBANDS = -566.82470793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35574639 eV
energy without entropy = -91.36998669 energy(sigma->0) = -91.36049316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4290086E-04 (-0.5769909E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0606717 magnetization
Broyden mixing:
rms(total) = 0.51272E-03 rms(broyden)= 0.51261E-03
rms(prec ) = 0.66368E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0229
7.5862 4.2329 2.6682 2.4377 1.8201 1.0997 1.0997 1.1620 1.1620 1.0683
1.0683 0.9537 0.9810 0.9810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.59997991
-Hartree energ DENC = -3041.06918889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83020081
PAW double counting = 5898.95486406 -5837.50261480
entropy T*S EENTRO = 0.01423366
eigenvalues EBANDS = -566.81841523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35578929 eV
energy without entropy = -91.37002295 energy(sigma->0) = -91.36053385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.3798021E-04 (-0.1802533E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0606833 magnetization
Broyden mixing:
rms(total) = 0.53734E-03 rms(broyden)= 0.53677E-03
rms(prec ) = 0.68708E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9924
7.7495 4.5235 2.6136 2.6136 1.7739 1.5193 0.9855 0.9855 1.1440 1.1440
1.0978 1.0978 0.9360 0.9360 0.7652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.59997991
-Hartree energ DENC = -3041.06679954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83005114
PAW double counting = 5898.91612204 -5837.46388086
entropy T*S EENTRO = 0.01422445
eigenvalues EBANDS = -566.82067560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35582727 eV
energy without entropy = -91.37005172 energy(sigma->0) = -91.36056876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1294637E-04 (-0.3105781E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0606681 magnetization
Broyden mixing:
rms(total) = 0.41810E-03 rms(broyden)= 0.41808E-03
rms(prec ) = 0.53183E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9961
7.9018 4.6941 2.7357 2.6009 1.9109 1.9109 1.0402 1.0402 1.1622 1.1622
1.0957 1.0957 0.9324 0.9324 0.8608 0.8608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.59997991
-Hartree energ DENC = -3041.06954294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83026945
PAW double counting = 5899.32958704 -5837.87745920
entropy T*S EENTRO = 0.01422804
eigenvalues EBANDS = -566.81805371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35584022 eV
energy without entropy = -91.37006826 energy(sigma->0) = -91.36058290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.7063843E-05 (-0.3624604E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0606681 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.59997991
-Hartree energ DENC = -3041.07258165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83047073
PAW double counting = 5899.63409988 -5838.18208300
entropy T*S EENTRO = 0.01423239
eigenvalues EBANDS = -566.81511674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35584728 eV
energy without entropy = -91.37007967 energy(sigma->0) = -91.36059141
--------------------------------------------------------------------------------------------------------
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 -79.6950 2 -79.6984 3 -79.7328 4 -79.7514 5 -93.1540
6 -93.1262 7 -93.1700 8 -93.1312 9 -39.6941 10 -39.6715
11 -39.7005 12 -39.6351 13 -39.7086 14 -39.7099 15 -40.4710
16 -39.6727 17 -39.6573 18 -40.4776
E-fermi : -5.7246 XC(G=0): -2.5955 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3233 2.00000
2 -23.8045 2.00000
3 -23.7899 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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--------------------------------------------------------------------------------------------------------
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 20.570 0.051 0.025 -0.004 -0.065 -0.031 0.005
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-0.019 0.025 0.013 -10.255 0.065 -0.018 12.668 -0.087
0.003 -0.004 -0.037 0.065 -10.345 0.050 -0.087 12.789
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0.024 -0.031 -0.018 12.668 -0.087 0.024 -15.569 0.117
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total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.140 0.066 -0.011 0.057 0.027 -0.004
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0.140 0.131 2.263 -0.030 0.074 0.278 -0.019 0.051
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-0.004 -0.002 0.051 -0.089 0.412 0.014 -0.025 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 91.72451 1232.84813 -250.97478 -57.39950 -54.56080 -734.77825
Hartree 797.62269 1685.76823 557.67090 -45.36587 -34.80821 -474.48935
E(xc) -204.63698 -204.06009 -204.74586 -0.00633 -0.10838 -0.66083
Local -1469.56851 -3478.59266 -892.33389 103.20403 84.99880 1183.55881
n-local 15.14609 14.43381 14.87096 -0.22950 0.34160 0.91125
augment 7.62601 6.96492 7.88934 0.02457 0.06929 0.79864
Kinetic 751.76682 732.38005 757.27417 -0.28989 3.78163 24.35268
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7863127 -2.7245621 -2.8161019 -0.0624962 -0.2860726 -0.3070418
in kB -4.4641670 -4.3652317 -4.5118946 -0.1001301 -0.4583391 -0.4919354
external PRESSURE = -4.4470978 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.354E+02 0.185E+03 0.580E+02 0.366E+02 -.202E+03 -.659E+02 -.117E+01 0.165E+02 0.789E+01 0.176E-05 -.560E-03 -.203E-03
-.121E+03 -.430E+02 0.168E+03 0.124E+03 0.445E+02 -.187E+03 -.298E+01 -.153E+01 0.191E+02 0.108E-03 0.230E-03 -.623E-03
0.755E+02 0.572E+02 -.191E+03 -.715E+02 -.628E+02 0.211E+03 -.394E+01 0.551E+01 -.194E+02 -.492E-04 0.690E-04 0.511E-03
0.920E+02 -.156E+03 0.167E+02 -.105E+03 0.165E+03 -.248E+02 0.126E+02 -.975E+01 0.815E+01 -.934E-04 0.203E-03 0.573E-04
0.114E+03 0.139E+03 -.211E+02 -.116E+03 -.142E+03 0.210E+02 0.246E+01 0.251E+01 0.147E+00 0.265E-03 0.150E-03 0.581E-04
-.167E+03 0.787E+02 0.407E+02 0.170E+03 -.797E+02 -.405E+02 -.344E+01 0.102E+01 -.148E+00 -.363E-03 0.185E-03 -.872E-04
0.109E+03 -.903E+02 -.130E+03 -.111E+03 0.919E+02 0.132E+03 0.176E+01 -.161E+01 -.226E+01 0.138E-03 -.154E-03 -.137E-04
-.792E+02 -.153E+03 0.579E+02 0.807E+02 0.156E+03 -.585E+02 -.139E+01 -.304E+01 0.537E+00 -.399E-04 -.322E-03 -.636E-04
0.861E+01 0.409E+02 -.313E+02 -.854E+01 -.434E+02 0.333E+02 -.752E-01 0.255E+01 -.197E+01 -.232E-04 -.585E-04 0.384E-04
0.456E+02 0.160E+02 0.258E+02 -.481E+02 -.161E+02 -.277E+02 0.247E+01 0.105E+00 0.196E+01 -.333E-04 -.486E-05 0.604E-05
-.297E+02 0.260E+02 0.392E+02 0.309E+02 -.275E+02 -.419E+02 -.120E+01 0.151E+01 0.260E+01 0.250E-04 -.211E-04 -.745E-04
-.458E+02 0.749E+01 -.283E+02 0.479E+02 -.737E+01 0.307E+02 -.209E+01 -.141E+00 -.235E+01 0.450E-04 0.230E-04 0.452E-04
0.512E+02 -.156E+02 -.834E+01 -.543E+02 0.161E+02 0.802E+01 0.312E+01 -.570E+00 0.326E+00 -.331E-04 -.620E-05 0.527E-04
-.542E+01 -.245E+02 -.485E+02 0.661E+01 0.257E+02 0.512E+02 -.119E+01 -.125E+01 -.269E+01 0.120E-04 0.283E-04 0.538E-04
0.324E+01 -.131E+02 0.265E+02 -.156E+01 0.159E+02 -.310E+02 -.159E+01 -.255E+01 0.423E+01 0.538E-04 0.643E-05 0.206E-04
0.215E+01 -.324E+02 0.427E+02 -.290E+01 0.341E+02 -.453E+02 0.769E+00 -.172E+01 0.264E+01 0.209E-04 0.366E-04 -.517E-04
-.395E+02 -.323E+02 -.190E+02 0.417E+02 0.337E+02 0.207E+02 -.219E+01 -.141E+01 -.176E+01 -.453E-05 0.175E-04 0.149E-04
0.183E+02 0.401E+00 -.108E+02 -.200E+02 -.314E+01 0.153E+02 0.161E+01 0.259E+01 -.421E+01 0.545E-04 0.109E-04 0.338E-04
-----------------------------------------------------------------------------------------------
-.353E+01 -.875E+01 -.128E+02 0.213E-13 0.426E-13 0.870E-13 0.350E+01 0.873E+01 0.128E+02 0.847E-04 -.167E-03 -.224E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72024 2.15402 4.94339 0.010565 0.021487 -0.021870
5.64346 4.52525 4.00145 -0.030316 0.033015 0.016640
3.26011 3.51676 6.77683 -0.005162 -0.098040 -0.065481
3.72212 5.80976 5.41193 -0.127770 -0.046177 0.100047
3.34523 2.15931 5.84063 0.000014 0.053675 0.045373
6.04151 2.99326 4.44300 -0.017124 -0.028139 0.024914
2.98116 5.13621 6.71659 0.010249 0.044995 -0.034123
5.08598 5.98443 4.51934 0.116813 -0.006724 -0.080993
3.37696 0.98701 6.74848 -0.004942 -0.002802 0.031391
2.17730 2.11572 4.91570 0.014670 0.005677 0.005443
6.59134 2.29982 3.25438 0.005571 -0.005727 -0.032620
7.02751 3.06071 5.55706 0.026127 -0.019991 0.026242
1.52533 5.39948 6.56746 -0.005572 -0.012636 0.011909
3.53273 5.72178 7.96637 0.000179 0.004689 0.014804
3.21486 8.90350 4.18808 0.097523 0.204149 -0.278850
4.73953 6.77406 3.31474 0.023237 0.016793 -0.019661
6.12876 6.64786 5.35491 0.005470 -0.015887 -0.021106
2.98673 8.53626 4.79023 -0.119532 -0.148357 0.277941
-----------------------------------------------------------------------------------
total drift: -0.028912 -0.024565 0.004409
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3558472839 eV
energy without entropy= -91.3700796736 energy(sigma->0) = -91.36059141
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.976 0.005 4.216
2 1.236 2.972 0.005 4.214
3 1.237 2.968 0.005 4.211
4 1.235 2.977 0.005 4.217
5 0.673 0.954 0.303 1.930
6 0.672 0.958 0.307 1.936
7 0.673 0.957 0.305 1.935
8 0.673 0.958 0.307 1.938
9 0.153 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 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.160
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.159 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.862
User time (sec): 157.110
System time (sec): 0.752
Elapsed time (sec): 158.016
Maximum memory used (kb): 892084.
Average memory used (kb): N/A
Minor page faults: 169747
Major page faults: 0
Voluntary context switches: 1999