iterations/neb0_image01_iter227_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 07:05:26
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.463 0.257 0.478- 6 1.64 5 1.64
2 0.556 0.477 0.350- 6 1.64 8 1.65
3 0.323 0.373 0.678- 5 1.64 7 1.65
4 0.270 0.637 0.626- 18 0.97 7 1.65
5 0.327 0.251 0.569- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.597 0.337 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.513 0.733- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.539 0.641 0.360- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.330 0.122 0.644- 5 1.49
10 0.210 0.259 0.478- 5 1.49
11 0.665 0.250 0.327- 6 1.48
12 0.684 0.369 0.543- 6 1.49
13 0.108 0.494 0.750- 7 1.49
14 0.323 0.543 0.862- 7 1.49
15 0.404 0.679 0.311- 8 1.49
16 0.645 0.707 0.278- 8 1.49
17 0.554 0.685 0.503- 8 1.50
18 0.358 0.676 0.612- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.463351660 0.257472540 0.478308430
0.555987280 0.477252050 0.350269590
0.322956150 0.373091560 0.678198370
0.269724910 0.637168970 0.626000300
0.327100500 0.250509230 0.569453320
0.596703620 0.337429540 0.426283290
0.254426330 0.512665340 0.733419300
0.539441080 0.640715840 0.360088120
0.329657460 0.122015890 0.644358180
0.209717530 0.259481930 0.478039120
0.665153190 0.250386720 0.327495020
0.683638510 0.369432260 0.543133240
0.107872980 0.494067780 0.750004990
0.323371960 0.543003410 0.861830640
0.404363720 0.679149010 0.311497040
0.644754100 0.707200940 0.277892440
0.554054890 0.685437890 0.502851060
0.357810040 0.676036890 0.611935430
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)
0.46335166 0.25747254 0.47830843
0.55598728 0.47725205 0.35026959
0.32295615 0.37309156 0.67819837
0.26972491 0.63716897 0.62600030
0.32710050 0.25050923 0.56945332
0.59670362 0.33742954 0.42628329
0.25442633 0.51266534 0.73341930
0.53944108 0.64071584 0.36008812
0.32965746 0.12201589 0.64435818
0.20971753 0.25948193 0.47803912
0.66515319 0.25038672 0.32749502
0.68363851 0.36943226 0.54313324
0.10787298 0.49406778 0.75000499
0.32337196 0.54300341 0.86183064
0.40436372 0.67914901 0.31149704
0.64475410 0.70720094 0.27789244
0.55405489 0.68543789 0.50285106
0.35781004 0.67603689 0.61193543
position of ions in cartesian coordinates (Angst):
4.63351660 2.57472540 4.78308430
5.55987280 4.77252050 3.50269590
3.22956150 3.73091560 6.78198370
2.69724910 6.37168970 6.26000300
3.27100500 2.50509230 5.69453320
5.96703620 3.37429540 4.26283290
2.54426330 5.12665340 7.33419300
5.39441080 6.40715840 3.60088120
3.29657460 1.22015890 6.44358180
2.09717530 2.59481930 4.78039120
6.65153190 2.50386720 3.27495020
6.83638510 3.69432260 5.43133240
1.07872980 4.94067780 7.50004990
3.23371960 5.43003410 8.61830640
4.04363720 6.79149010 3.11497040
6.44754100 7.07200940 2.77892440
5.54054890 6.85437890 5.02851060
3.57810040 6.76036890 6.11935430
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3654212E+03 (-0.1429768E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.67872948
-Hartree energ DENC = -2629.48669151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83381914
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00136178
eigenvalues EBANDS = -272.33083601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.42120087 eV
energy without entropy = 365.41983909 energy(sigma->0) = 365.42074695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3621882E+03 (-0.3491320E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.67872948
-Hartree energ DENC = -2629.48669151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83381914
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00226566
eigenvalues EBANDS = -634.51992030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.23302046 eV
energy without entropy = 3.23075480 energy(sigma->0) = 3.23226524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9864924E+02 (-0.9830400E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.67872948
-Hartree energ DENC = -2629.48669151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83381914
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02078898
eigenvalues EBANDS = -733.18768706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.41622298 eV
energy without entropy = -95.43701196 energy(sigma->0) = -95.42315264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4801003E+01 (-0.4789277E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.67872948
-Hartree energ DENC = -2629.48669151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83381914
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03065149
eigenvalues EBANDS = -737.99855244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21722585 eV
energy without entropy = -100.24787734 energy(sigma->0) = -100.22744302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9601758E-01 (-0.9597057E-01)
number of electron 49.9999955 magnetization
augmentation part 2.6713734 magnetization
Broyden mixing:
rms(total) = 0.22194E+01 rms(broyden)= 0.22184E+01
rms(prec ) = 0.27296E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.67872948
-Hartree energ DENC = -2629.48669151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83381914
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03022178
eigenvalues EBANDS = -738.09414032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31324343 eV
energy without entropy = -100.34346522 energy(sigma->0) = -100.32331736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8620904E+01 (-0.3098814E+01)
number of electron 49.9999961 magnetization
augmentation part 2.1076910 magnetization
Broyden mixing:
rms(total) = 0.11664E+01 rms(broyden)= 0.11660E+01
rms(prec ) = 0.12986E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1665
1.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.67872948
-Hartree energ DENC = -2732.41837700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60215135
PAW double counting = 3102.19822034 -3040.60993054
entropy T*S EENTRO = 0.02256338
eigenvalues EBANDS = -631.80084762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69233941 eV
energy without entropy = -91.71490279 energy(sigma->0) = -91.69986054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8027987E+00 (-0.1823620E+00)
number of electron 49.9999962 magnetization
augmentation part 2.0213347 magnetization
Broyden mixing:
rms(total) = 0.48395E+00 rms(broyden)= 0.48389E+00
rms(prec ) = 0.58918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2627
1.1410 1.3844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.67872948
-Hartree energ DENC = -2758.39096494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68321571
PAW double counting = 4720.20698739 -4658.72612067
entropy T*S EENTRO = 0.02034230
eigenvalues EBANDS = -606.99688120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88954073 eV
energy without entropy = -90.90988303 energy(sigma->0) = -90.89632149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3763040E+00 (-0.5530858E-01)
number of electron 49.9999962 magnetization
augmentation part 2.0444756 magnetization
Broyden mixing:
rms(total) = 0.16739E+00 rms(broyden)= 0.16738E+00
rms(prec ) = 0.22672E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.2042 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.67872948
-Hartree energ DENC = -2773.23840340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92141266
PAW double counting = 5434.23325427 -5372.75341715
entropy T*S EENTRO = 0.01871051
eigenvalues EBANDS = -593.00867430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51323672 eV
energy without entropy = -90.53194723 energy(sigma->0) = -90.51947356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8288764E-01 (-0.1333977E-01)
number of electron 49.9999962 magnetization
augmentation part 2.0476384 magnetization
Broyden mixing:
rms(total) = 0.42286E-01 rms(broyden)= 0.42264E-01
rms(prec ) = 0.83377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5343
2.3916 1.1070 1.1070 1.5314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.67872948
-Hartree energ DENC = -2789.08275079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95027271
PAW double counting = 5741.59427106 -5680.17008289
entropy T*S EENTRO = 0.01789826
eigenvalues EBANDS = -578.05383811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43034908 eV
energy without entropy = -90.44824734 energy(sigma->0) = -90.43631517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4604093E-02 (-0.4677984E-02)
number of electron 49.9999962 magnetization
augmentation part 2.0365648 magnetization
Broyden mixing:
rms(total) = 0.32002E-01 rms(broyden)= 0.31988E-01
rms(prec ) = 0.53463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5502
2.2924 2.2924 0.9188 1.1236 1.1236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.67872948
-Hartree energ DENC = -2797.83449723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32415035
PAW double counting = 5778.72917525 -5717.31961756
entropy T*S EENTRO = 0.01738390
eigenvalues EBANDS = -569.65622037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42574499 eV
energy without entropy = -90.44312888 energy(sigma->0) = -90.43153962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3977286E-02 (-0.7269559E-03)
number of electron 49.9999962 magnetization
augmentation part 2.0395987 magnetization
Broyden mixing:
rms(total) = 0.12577E-01 rms(broyden)= 0.12575E-01
rms(prec ) = 0.30843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5521
2.6703 1.9404 1.0104 1.2272 1.2320 1.2320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.67872948
-Hartree energ DENC = -2798.50556778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25761964
PAW double counting = 5722.53703478 -5661.09305411
entropy T*S EENTRO = 0.01706658
eigenvalues EBANDS = -568.95670207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42972227 eV
energy without entropy = -90.44678885 energy(sigma->0) = -90.43541113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3557199E-02 (-0.6943811E-03)
number of electron 49.9999962 magnetization
augmentation part 2.0439565 magnetization
Broyden mixing:
rms(total) = 0.13492E-01 rms(broyden)= 0.13483E-01
rms(prec ) = 0.23246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5079
2.6106 2.5898 0.9508 1.1196 1.1196 1.0823 1.0823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.67872948
-Hartree energ DENC = -2800.90406982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33097488
PAW double counting = 5723.23306962 -5661.77726690
entropy T*S EENTRO = 0.01667987
eigenvalues EBANDS = -566.64654781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43327947 eV
energy without entropy = -90.44995935 energy(sigma->0) = -90.43883943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2385538E-02 (-0.1736017E-03)
number of electron 49.9999962 magnetization
augmentation part 2.0419323 magnetization
Broyden mixing:
rms(total) = 0.74555E-02 rms(broyden)= 0.74537E-02
rms(prec ) = 0.14488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6328
3.2529 2.5698 1.9524 0.9258 1.0855 1.0855 1.0954 1.0954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.67872948
-Hartree energ DENC = -2801.82840185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32664538
PAW double counting = 5708.09574717 -5646.63940411
entropy T*S EENTRO = 0.01665102
eigenvalues EBANDS = -565.72078330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43566501 eV
energy without entropy = -90.45231603 energy(sigma->0) = -90.44121535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3108755E-02 (-0.1414800E-03)
number of electron 49.9999962 magnetization
augmentation part 2.0405703 magnetization
Broyden mixing:
rms(total) = 0.66080E-02 rms(broyden)= 0.66048E-02
rms(prec ) = 0.98687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7064
4.3708 2.4313 2.4006 1.1446 1.1446 1.0651 0.8896 0.9555 0.9555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.67872948
-Hartree energ DENC = -2803.22615159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35978782
PAW double counting = 5716.59120722 -5655.13505811
entropy T*S EENTRO = 0.01649522
eigenvalues EBANDS = -564.35893501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43877377 eV
energy without entropy = -90.45526899 energy(sigma->0) = -90.44427217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1742525E-02 (-0.3249142E-04)
number of electron 49.9999962 magnetization
augmentation part 2.0396207 magnetization
Broyden mixing:
rms(total) = 0.53596E-02 rms(broyden)= 0.53587E-02
rms(prec ) = 0.76211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7385
4.9564 2.5639 2.4486 1.0659 1.0659 1.2774 1.0802 1.0802 0.9230 0.9230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.67872948
-Hartree energ DENC = -2803.75056025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37490393
PAW double counting = 5720.83277909 -5659.37915140
entropy T*S EENTRO = 0.01639516
eigenvalues EBANDS = -563.84876349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44051629 eV
energy without entropy = -90.45691145 energy(sigma->0) = -90.44598134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1398739E-02 (-0.1015261E-03)
number of electron 49.9999962 magnetization
augmentation part 2.0418346 magnetization
Broyden mixing:
rms(total) = 0.36683E-02 rms(broyden)= 0.36627E-02
rms(prec ) = 0.51301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8567
6.0208 2.9286 2.5595 1.8233 1.0167 1.0167 1.1171 1.1171 0.9776 0.9776
0.8690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.67872948
-Hartree energ DENC = -2803.65891148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35935175
PAW double counting = 5714.69840013 -5653.24019747
entropy T*S EENTRO = 0.01636603
eigenvalues EBANDS = -563.93080467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44191503 eV
energy without entropy = -90.45828106 energy(sigma->0) = -90.44737037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7823024E-03 (-0.1328615E-04)
number of electron 49.9999962 magnetization
augmentation part 2.0418422 magnetization
Broyden mixing:
rms(total) = 0.32546E-02 rms(broyden)= 0.32544E-02
rms(prec ) = 0.40698E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8778
6.5031 3.0912 2.3394 2.3394 1.0340 1.0340 1.1408 1.1408 1.0077 1.0077
1.0066 0.8885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.67872948
-Hartree energ DENC = -2803.70236819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35717984
PAW double counting = 5715.54384720 -5654.08610815
entropy T*S EENTRO = 0.01638495
eigenvalues EBANDS = -563.88551367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44269733 eV
energy without entropy = -90.45908228 energy(sigma->0) = -90.44815898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3187972E-03 (-0.1054041E-04)
number of electron 49.9999962 magnetization
augmentation part 2.0416606 magnetization
Broyden mixing:
rms(total) = 0.14218E-02 rms(broyden)= 0.14207E-02
rms(prec ) = 0.18329E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9382
6.9668 3.5663 2.4441 2.4273 1.6825 1.0588 1.0588 1.1301 1.1301 0.9877
0.9877 0.8781 0.8781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.67872948
-Hartree energ DENC = -2803.65899632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35356685
PAW double counting = 5716.49112525 -5655.03280192
entropy T*S EENTRO = 0.01637642
eigenvalues EBANDS = -563.92616709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44301613 eV
energy without entropy = -90.45939255 energy(sigma->0) = -90.44847493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1523221E-03 (-0.5982968E-05)
number of electron 49.9999962 magnetization
augmentation part 2.0410206 magnetization
Broyden mixing:
rms(total) = 0.85223E-03 rms(broyden)= 0.85094E-03
rms(prec ) = 0.10586E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9252
7.1960 3.9768 2.6485 2.1916 1.8383 1.0430 1.0430 1.1140 1.1140 1.0839
1.0839 0.9785 0.8448 0.7966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.67872948
-Hartree energ DENC = -2803.71425096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35764038
PAW double counting = 5719.56780906 -5658.11052294
entropy T*S EENTRO = 0.01636926
eigenvalues EBANDS = -563.87409393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44316845 eV
energy without entropy = -90.45953771 energy(sigma->0) = -90.44862487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3452721E-04 (-0.4266046E-06)
number of electron 49.9999962 magnetization
augmentation part 2.0409879 magnetization
Broyden mixing:
rms(total) = 0.94185E-03 rms(broyden)= 0.94175E-03
rms(prec ) = 0.11491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9595
7.5830 4.1296 2.5529 2.2863 2.2863 1.0751 1.0751 1.3343 1.1256 1.1256
1.1074 1.1074 0.9185 0.8431 0.8431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.67872948
-Hartree energ DENC = -2803.71479223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35783052
PAW double counting = 5719.34815966 -5657.89102397
entropy T*S EENTRO = 0.01637939
eigenvalues EBANDS = -563.87363703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44320298 eV
energy without entropy = -90.45958237 energy(sigma->0) = -90.44866278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.3826382E-04 (-0.7650809E-06)
number of electron 49.9999962 magnetization
augmentation part 2.0410121 magnetization
Broyden mixing:
rms(total) = 0.56929E-03 rms(broyden)= 0.56918E-03
rms(prec ) = 0.72382E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9301
7.6049 4.3264 2.7987 2.7987 2.1074 1.4577 1.0667 1.0667 1.0562 1.0562
1.1074 1.1074 0.9227 0.8278 0.8278 0.7481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.67872948
-Hartree energ DENC = -2803.70235758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35745426
PAW double counting = 5718.01841451 -5656.56128651
entropy T*S EENTRO = 0.01638392
eigenvalues EBANDS = -563.88573053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44324124 eV
energy without entropy = -90.45962516 energy(sigma->0) = -90.44870255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7200083E-05 (-0.6791306E-06)
number of electron 49.9999962 magnetization
augmentation part 2.0410121 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.67872948
-Hartree energ DENC = -2803.68913139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35668903
PAW double counting = 5717.63327571 -5656.17591151
entropy T*S EENTRO = 0.01637568
eigenvalues EBANDS = -563.89842664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44324844 eV
energy without entropy = -90.45962412 energy(sigma->0) = -90.44870700
--------------------------------------------------------------------------------------------------------
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 -79.6866 2 -79.7365 3 -79.6487 4 -79.6216 5 -93.1014
6 -93.1291 7 -92.9735 8 -92.9060 9 -39.6316 10 -39.6228
11 -39.6693 12 -39.6466 13 -39.6273 14 -39.5792 15 -39.8194
16 -39.8312 17 -39.9578 18 -43.8849
E-fermi : -5.8082 XC(G=0): -2.6597 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1971 2.00000
2 -24.0141 2.00000
3 -23.6778 2.00000
4 -23.3405 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.681 -16.763 -0.036 -0.019 0.001 0.045 0.024 -0.002
-16.763 20.569 0.045 0.024 -0.002 -0.057 -0.030 0.002
-0.036 0.045 -10.243 0.016 -0.039 12.652 -0.022 0.053
-0.019 0.024 0.016 -10.255 0.066 -0.022 12.668 -0.088
0.001 -0.002 -0.039 0.066 -10.343 0.053 -0.088 12.786
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0.024 -0.030 -0.022 12.668 -0.088 0.030 -15.569 0.119
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total augmentation occupancy for first ion, spin component: 1
3.020 0.578 0.123 0.065 -0.004 0.049 0.026 -0.002
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0.123 0.115 2.263 -0.032 0.080 0.275 -0.022 0.054
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-0.002 -0.001 0.054 -0.091 0.412 0.015 -0.026 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -10.85701 858.62474 -13.09103 -41.48243 -75.72481 -600.87093
Hartree 716.91819 1314.01672 772.75422 -46.48288 -40.12373 -425.25812
E(xc) -204.07458 -203.56994 -204.35693 0.06995 -0.07696 -0.37137
Local -1279.56175 -2731.42910 -1353.20567 94.89167 111.25498 1010.45576
n-local 17.00590 16.48480 16.02941 0.37117 -0.63094 -0.22511
augment 6.83759 6.76625 8.13806 -0.50886 0.31017 0.64150
Kinetic 742.96758 728.53775 763.03721 -6.84747 4.97650 15.69055
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2310279 -3.0357243 -3.1616683 0.0111493 -0.0147875 0.0622867
in kB -5.1766797 -4.8637687 -5.0655532 0.0178632 -0.0236923 0.0997943
external PRESSURE = -5.0353339 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.270E+02 0.163E+03 0.559E+02 0.275E+02 -.178E+03 -.637E+02 -.469E+00 0.145E+02 0.776E+01 -.253E-03 -.803E-03 0.219E-03
-.527E+02 -.347E+02 0.142E+03 0.481E+02 0.294E+02 -.160E+03 0.464E+01 0.537E+01 0.172E+02 0.603E-03 0.289E-03 -.104E-02
0.134E+02 0.585E+02 -.136E+03 -.114E+01 -.611E+02 0.147E+03 -.123E+02 0.269E+01 -.112E+02 0.398E-04 -.331E-03 0.430E-03
0.102E+03 -.163E+03 0.272E+02 -.136E+03 0.171E+03 -.426E+02 0.336E+02 -.862E+01 0.154E+02 -.156E-02 0.106E-02 0.152E-04
0.106E+03 0.135E+03 0.131E+01 -.109E+03 -.138E+03 -.155E+01 0.286E+01 0.226E+01 0.202E+00 -.436E-03 -.377E-03 0.410E-03
-.156E+03 0.661E+02 0.155E+02 0.160E+03 -.671E+02 -.148E+02 -.372E+01 0.996E+00 -.692E+00 0.417E-03 0.967E-04 -.173E-03
0.847E+02 -.309E+02 -.142E+03 -.862E+02 0.324E+02 0.144E+03 0.148E+01 -.157E+01 -.261E+01 -.212E-03 0.112E-02 -.550E-03
-.207E+02 -.144E+03 0.392E+02 0.201E+02 0.147E+03 -.393E+02 0.629E+00 -.307E+01 0.104E+00 0.124E-03 0.136E-03 -.283E-03
0.800E+01 0.444E+02 -.229E+02 -.795E+01 -.472E+02 0.245E+02 -.559E-01 0.275E+01 -.161E+01 -.710E-04 -.149E-03 0.928E-04
0.441E+02 0.133E+02 0.275E+02 -.466E+02 -.131E+02 -.295E+02 0.247E+01 -.187E+00 0.195E+01 -.113E-03 -.539E-04 0.446E-04
-.321E+02 0.304E+02 0.308E+02 0.336E+02 -.323E+02 -.329E+02 -.148E+01 0.189E+01 0.215E+01 0.102E-03 -.117E-03 -.139E-03
-.417E+02 -.577E+00 -.306E+02 0.435E+02 0.124E+01 0.331E+02 -.183E+01 -.660E+00 -.246E+01 0.146E-03 0.130E-04 0.146E-03
0.483E+02 0.134E+01 -.182E+02 -.514E+02 -.172E+01 0.186E+02 0.315E+01 0.386E+00 -.361E+00 -.895E-04 0.594E-04 0.103E-04
-.101E+02 -.128E+02 -.460E+02 0.116E+02 0.134E+02 0.488E+02 -.146E+01 -.633E+00 -.273E+01 0.153E-04 0.902E-04 0.975E-04
0.289E+02 -.238E+02 0.236E+02 -.318E+02 0.246E+02 -.246E+02 0.289E+01 -.808E+00 0.103E+01 -.562E-04 0.703E-04 -.804E-04
-.281E+02 -.268E+02 0.241E+02 0.303E+02 0.282E+02 -.258E+02 -.220E+01 -.139E+01 0.172E+01 0.578E-04 0.739E-04 -.106E-03
-.171E+02 -.285E+02 -.248E+02 0.175E+02 0.294E+02 0.276E+02 -.374E+00 -.901E+00 -.279E+01 0.282E-04 0.117E-03 0.115E-03
-.710E+02 -.571E+02 0.789E+01 0.783E+02 0.605E+02 -.923E+01 -.733E+01 -.345E+01 0.136E+01 -.967E-03 -.251E-03 0.187E-03
-----------------------------------------------------------------------------------------------
-.205E+02 -.959E+01 -.244E+02 0.142E-13 0.497E-13 -.533E-14 0.205E+02 0.959E+01 0.244E+02 -.222E-02 0.104E-02 -.598E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63352 2.57473 4.78308 0.027984 0.018875 -0.006455
5.55987 4.77252 3.50270 0.017509 -0.009752 0.005362
3.22956 3.73092 6.78198 -0.026340 0.076007 0.054544
2.69725 6.37169 6.26000 0.037011 0.029495 -0.022740
3.27101 2.50509 5.69453 0.015099 -0.033799 -0.040328
5.96704 3.37430 4.26283 -0.020342 -0.002795 0.010397
2.54426 5.12665 7.33419 0.029441 -0.093132 0.000681
5.39441 6.40716 3.60088 0.039179 -0.001982 -0.002827
3.29657 1.22016 6.44358 -0.008074 0.010804 -0.014484
2.09718 2.59482 4.78039 -0.005826 -0.010478 0.017678
6.65153 2.50387 3.27495 -0.010149 -0.003820 0.002540
6.83639 3.69432 5.43133 -0.002333 0.003154 0.004255
1.07873 4.94068 7.50005 0.019799 0.011431 -0.021122
3.23372 5.43003 8.61831 -0.003905 0.009920 0.006143
4.04364 6.79149 3.11497 -0.040234 0.020883 -0.029572
6.44754 7.07201 2.77892 -0.020945 -0.013085 0.034459
5.54055 6.85438 5.02851 -0.011301 0.002438 -0.015137
3.57810 6.76037 6.11935 -0.036574 -0.014163 0.016608
-----------------------------------------------------------------------------------
total drift: 0.022291 -0.002461 -0.001901
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4432484419 eV
energy without entropy= -90.4596241213 energy(sigma->0) = -90.44870700
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.979 0.005 4.218
2 1.234 2.974 0.005 4.213
3 1.235 2.975 0.005 4.215
4 1.245 2.944 0.010 4.200
5 0.671 0.957 0.309 1.936
6 0.670 0.957 0.308 1.935
7 0.674 0.960 0.299 1.933
8 0.687 0.977 0.205 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.15 26.05
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.120
User time (sec): 158.280
System time (sec): 0.840
Elapsed time (sec): 159.292
Maximum memory used (kb): 892004.
Average memory used (kb): N/A
Minor page faults: 155945
Major page faults: 0
Voluntary context switches: 3151