./iterations/neb0_image08_iter292_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 10:07:58
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 0.474 0.212 0.494- 6 1.64 5 1.64
2 0.581 0.453 0.431- 8 1.64 6 1.64
3 0.319 0.355 0.663- 5 1.64 7 1.64
4 0.359 0.579 0.519- 7 1.65 8 1.65
5 0.334 0.214 0.580- 9 1.48 10 1.48 3 1.64 1 1.64
6 0.611 0.293 0.453- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.296 0.517 0.657- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.505 0.597 0.443- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.336 0.105 0.679- 5 1.48
10 0.223 0.201 0.483- 5 1.48
11 0.663 0.238 0.325- 6 1.49
12 0.710 0.279 0.564- 6 1.49
13 0.151 0.548 0.660- 7 1.49
14 0.367 0.577 0.774- 7 1.49
15 0.319 0.913 0.469- 18 0.76
16 0.478 0.649 0.306- 8 1.49
17 0.591 0.689 0.522- 8 1.49
18 0.293 0.853 0.509- 15 0.76
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)
0.474185770 0.212279550 0.494037030
0.580977000 0.452769730 0.430902890
0.318600300 0.354649060 0.662881770
0.359243410 0.579052960 0.518502610
0.334362230 0.214058900 0.579924910
0.610730470 0.293236720 0.453356440
0.296172560 0.517105370 0.657488530
0.504682880 0.597024520 0.442905650
0.336141520 0.104682730 0.679226950
0.222920970 0.200635890 0.483412080
0.663130110 0.238370170 0.325092920
0.709582690 0.279080090 0.563998710
0.150726490 0.547590420 0.659506760
0.367305970 0.577331730 0.773611780
0.318930370 0.912771650 0.469175690
0.477985320 0.649316540 0.306191060
0.591193850 0.689129820 0.521977180
0.293214240 0.853431950 0.508864820
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)
0.47418577 0.21227955 0.49403703
0.58097700 0.45276973 0.43090289
0.31860030 0.35464906 0.66288177
0.35924341 0.57905296 0.51850261
0.33436223 0.21405890 0.57992491
0.61073047 0.29323672 0.45335644
0.29617256 0.51710537 0.65748853
0.50468288 0.59702452 0.44290565
0.33614152 0.10468273 0.67922695
0.22292097 0.20063589 0.48341208
0.66313011 0.23837017 0.32509292
0.70958269 0.27908009 0.56399871
0.15072649 0.54759042 0.65950676
0.36730597 0.57733173 0.77361178
0.31893037 0.91277165 0.46917569
0.47798532 0.64931654 0.30619106
0.59119385 0.68912982 0.52197718
0.29321424 0.85343195 0.50886482
position of ions in cartesian coordinates (Angst):
4.74185770 2.12279550 4.94037030
5.80977000 4.52769730 4.30902890
3.18600300 3.54649060 6.62881770
3.59243410 5.79052960 5.18502610
3.34362230 2.14058900 5.79924910
6.10730470 2.93236720 4.53356440
2.96172560 5.17105370 6.57488530
5.04682880 5.97024520 4.42905650
3.36141520 1.04682730 6.79226950
2.22920970 2.00635890 4.83412080
6.63130110 2.38370170 3.25092920
7.09582690 2.79080090 5.63998710
1.50726490 5.47590420 6.59506760
3.67305970 5.77331730 7.73611780
3.18930370 9.12771650 4.69175690
4.77985320 6.49316540 3.06191060
5.91193850 6.89129820 5.21977180
2.93214240 8.53431950 5.08864820
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1345
Maximum index for augmentation-charges 4063 (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) : 0.3750655E+03 (-0.1428688E+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 = 1090.56263972
-Hartree energ DENC = -2881.07379628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12687092
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00199999
eigenvalues EBANDS = -267.27700973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.06552262 eV
energy without entropy = 375.06352263 energy(sigma->0) = 375.06485596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3713725E+03 (-0.3599287E+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 = 1090.56263972
-Hartree energ DENC = -2881.07379628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12687092
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00930720
eigenvalues EBANDS = -638.65685427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.69298529 eV
energy without entropy = 3.68367809 energy(sigma->0) = 3.68988289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1001252E+03 (-0.9977104E+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 = 1090.56263972
-Hartree energ DENC = -2881.07379628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12687092
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01362283
eigenvalues EBANDS = -738.78635512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.43219993 eV
energy without entropy = -96.44582276 energy(sigma->0) = -96.43674087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4806709E+01 (-0.4795402E+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 = 1090.56263972
-Hartree energ DENC = -2881.07379628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12687092
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01634335
eigenvalues EBANDS = -743.59578430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23890860 eV
energy without entropy = -101.25525195 energy(sigma->0) = -101.24435638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9499389E-01 (-0.9495735E-01)
number of electron 50.0000111 magnetization
augmentation part 2.7047326 magnetization
Broyden mixing:
rms(total) = 0.22766E+01 rms(broyden)= 0.22757E+01
rms(prec ) = 0.27787E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.56263972
-Hartree energ DENC = -2881.07379628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12687092
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01611883
eigenvalues EBANDS = -743.69055368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33390249 eV
energy without entropy = -101.35002132 energy(sigma->0) = -101.33927544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8682292E+01 (-0.3088661E+01)
number of electron 50.0000094 magnetization
augmentation part 2.1385596 magnetization
Broyden mixing:
rms(total) = 0.11935E+01 rms(broyden)= 0.11931E+01
rms(prec ) = 0.13253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1932
1.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.56263972
-Hartree energ DENC = -2983.19313089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.96459700
PAW double counting = 3167.44790902 -3105.85008133
entropy T*S EENTRO = 0.01755173
eigenvalues EBANDS = -638.23624741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65161096 eV
energy without entropy = -92.66916269 energy(sigma->0) = -92.65746154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8672404E+00 (-0.1708555E+00)
number of electron 50.0000092 magnetization
augmentation part 2.0513092 magnetization
Broyden mixing:
rms(total) = 0.47946E+00 rms(broyden)= 0.47940E+00
rms(prec ) = 0.58274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2772
1.1143 1.4401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.56263972
-Hartree energ DENC = -3009.86988633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.16150515
PAW double counting = 4905.74009322 -4844.27752945
entropy T*S EENTRO = 0.01544097
eigenvalues EBANDS = -612.75178500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78437053 eV
energy without entropy = -91.79981150 energy(sigma->0) = -91.78951752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3731325E+00 (-0.5367761E-01)
number of electron 50.0000092 magnetization
augmentation part 2.0699953 magnetization
Broyden mixing:
rms(total) = 0.16309E+00 rms(broyden)= 0.16308E+00
rms(prec ) = 0.22197E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
2.1941 1.1131 1.1131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.56263972
-Hartree energ DENC = -3025.44998088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45889911
PAW double counting = 5680.75333452 -5619.30508303
entropy T*S EENTRO = 0.01384187
eigenvalues EBANDS = -598.08004050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41123800 eV
energy without entropy = -91.42507987 energy(sigma->0) = -91.41585196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8233628E-01 (-0.1295859E-01)
number of electron 50.0000092 magnetization
augmentation part 2.0723803 magnetization
Broyden mixing:
rms(total) = 0.42093E-01 rms(broyden)= 0.42073E-01
rms(prec ) = 0.85064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5790
2.4466 1.0982 1.0982 1.6730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.56263972
-Hartree energ DENC = -3041.20304789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46053513
PAW double counting = 5983.46152171 -5922.06818465
entropy T*S EENTRO = 0.01365591
eigenvalues EBANDS = -583.19117285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32890173 eV
energy without entropy = -91.34255763 energy(sigma->0) = -91.33345370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.8634378E-02 (-0.4403064E-02)
number of electron 50.0000091 magnetization
augmentation part 2.0618230 magnetization
Broyden mixing:
rms(total) = 0.30143E-01 rms(broyden)= 0.30132E-01
rms(prec ) = 0.53068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6633
2.5132 2.5132 0.9550 1.1676 1.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.56263972
-Hartree energ DENC = -3051.14540595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85170829
PAW double counting = 5998.13039561 -5936.75201367
entropy T*S EENTRO = 0.01396541
eigenvalues EBANDS = -573.61670795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32026735 eV
energy without entropy = -91.33423276 energy(sigma->0) = -91.32492248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4921928E-02 (-0.1413702E-02)
number of electron 50.0000092 magnetization
augmentation part 2.0696918 magnetization
Broyden mixing:
rms(total) = 0.15862E-01 rms(broyden)= 0.15853E-01
rms(prec ) = 0.30417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6750
2.8260 1.9941 1.9941 0.9400 1.1478 1.1478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.56263972
-Hartree energ DENC = -3052.41589554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75003118
PAW double counting = 5910.32019219 -5848.89208434
entropy T*S EENTRO = 0.01398011
eigenvalues EBANDS = -572.29920378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32518928 eV
energy without entropy = -91.33916938 energy(sigma->0) = -91.32984931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2917420E-02 (-0.2772845E-03)
number of electron 50.0000091 magnetization
augmentation part 2.0693867 magnetization
Broyden mixing:
rms(total) = 0.10694E-01 rms(broyden)= 0.10693E-01
rms(prec ) = 0.18869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8346
3.8492 2.5223 2.1617 1.1655 1.1655 0.9338 1.0444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.56263972
-Hartree energ DENC = -3055.42905343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85786757
PAW double counting = 5935.97156522 -5874.54333993
entropy T*S EENTRO = 0.01393667
eigenvalues EBANDS = -569.39687371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32810670 eV
energy without entropy = -91.34204337 energy(sigma->0) = -91.33275225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3800480E-02 (-0.2495838E-03)
number of electron 50.0000091 magnetization
augmentation part 2.0658654 magnetization
Broyden mixing:
rms(total) = 0.55254E-02 rms(broyden)= 0.55199E-02
rms(prec ) = 0.94008E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8060
4.0739 2.3615 2.3615 0.9531 1.2025 1.2025 1.1465 1.1465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.56263972
-Hartree energ DENC = -3057.35936871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88796390
PAW double counting = 5939.53720251 -5878.11184506
entropy T*S EENTRO = 0.01399250
eigenvalues EBANDS = -567.49764322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33190718 eV
energy without entropy = -91.34589967 energy(sigma->0) = -91.33657134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.3269435E-02 (-0.9446153E-04)
number of electron 50.0000091 magnetization
augmentation part 2.0678222 magnetization
Broyden mixing:
rms(total) = 0.31306E-02 rms(broyden)= 0.31278E-02
rms(prec ) = 0.54062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9730
5.7308 2.6707 2.4193 1.7469 1.1087 1.1087 0.9195 1.0263 1.0263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.56263972
-Hartree energ DENC = -3057.47806562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87101479
PAW double counting = 5937.00487395 -5875.57634379
entropy T*S EENTRO = 0.01407226
eigenvalues EBANDS = -567.36851913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33517661 eV
energy without entropy = -91.34924888 energy(sigma->0) = -91.33986737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1466296E-02 (-0.2204800E-04)
number of electron 50.0000091 magnetization
augmentation part 2.0671939 magnetization
Broyden mixing:
rms(total) = 0.22870E-02 rms(broyden)= 0.22862E-02
rms(prec ) = 0.36383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9178
6.0427 2.7508 2.1208 2.1208 1.1413 1.1413 0.9471 0.9471 0.9829 0.9829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.56263972
-Hartree energ DENC = -3057.75118246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87644982
PAW double counting = 5940.22948291 -5878.80390962
entropy T*S EENTRO = 0.01407179
eigenvalues EBANDS = -567.09934626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33664291 eV
energy without entropy = -91.35071470 energy(sigma->0) = -91.34133350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.7944847E-03 (-0.1298314E-04)
number of electron 50.0000091 magnetization
augmentation part 2.0673467 magnetization
Broyden mixing:
rms(total) = 0.10378E-02 rms(broyden)= 0.10364E-02
rms(prec ) = 0.20114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0197
6.8783 3.2314 2.5300 1.9815 1.3246 1.1548 1.1548 0.9570 0.9570 1.0237
1.0237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.56263972
-Hartree energ DENC = -3057.66365473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86837872
PAW double counting = 5936.98119107 -5875.55401158
entropy T*S EENTRO = 0.01402724
eigenvalues EBANDS = -567.18115904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33743739 eV
energy without entropy = -91.35146464 energy(sigma->0) = -91.34211314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.6661702E-03 (-0.7252094E-05)
number of electron 50.0000091 magnetization
augmentation part 2.0670483 magnetization
Broyden mixing:
rms(total) = 0.12522E-02 rms(broyden)= 0.12518E-02
rms(prec ) = 0.16555E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9770
7.0738 3.4057 2.5481 2.0776 1.6866 1.1414 1.1414 0.9566 0.9566 0.9392
0.9392 0.8573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.56263972
-Hartree energ DENC = -3057.70235086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87087716
PAW double counting = 5939.04200897 -5877.61551174
entropy T*S EENTRO = 0.01402327
eigenvalues EBANDS = -567.14494128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33810356 eV
energy without entropy = -91.35212683 energy(sigma->0) = -91.34277799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1432783E-03 (-0.8915373E-06)
number of electron 50.0000091 magnetization
augmentation part 2.0671232 magnetization
Broyden mixing:
rms(total) = 0.77098E-03 rms(broyden)= 0.77095E-03
rms(prec ) = 0.10405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0941
7.4489 4.1755 2.5792 2.5792 1.8518 1.1034 1.1034 1.1699 1.1699 0.9561
0.9561 1.0650 1.0650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.56263972
-Hartree energ DENC = -3057.66680809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86882088
PAW double counting = 5937.58881291 -5876.16184170
entropy T*S EENTRO = 0.01403369
eigenvalues EBANDS = -567.17905544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33824684 eV
energy without entropy = -91.35228053 energy(sigma->0) = -91.34292474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.1536884E-03 (-0.4560972E-05)
number of electron 50.0000091 magnetization
augmentation part 2.0670719 magnetization
Broyden mixing:
rms(total) = 0.70883E-03 rms(broyden)= 0.70795E-03
rms(prec ) = 0.91180E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0393
7.5528 4.4422 2.5573 2.5573 1.8642 1.1479 1.1479 1.1631 1.1631 1.2376
0.9899 0.9899 0.9404 0.7965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.56263972
-Hartree energ DENC = -3057.64543833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86808640
PAW double counting = 5936.68169744 -5875.25479620
entropy T*S EENTRO = 0.01405516
eigenvalues EBANDS = -567.19979591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33840053 eV
energy without entropy = -91.35245569 energy(sigma->0) = -91.34308558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.9120421E-05 (-0.4228818E-06)
number of electron 50.0000091 magnetization
augmentation part 2.0670719 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.56263972
-Hartree energ DENC = -3057.65600724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86872352
PAW double counting = 5937.08520890 -5875.65840613
entropy T*S EENTRO = 0.01404157
eigenvalues EBANDS = -567.18976120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33840965 eV
energy without entropy = -91.35245122 energy(sigma->0) = -91.34309017
--------------------------------------------------------------------------------------------------------
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 -79.7217 2 -79.7278 3 -79.7400 4 -79.7101 5 -93.1204
6 -93.1468 7 -93.1636 8 -93.1520 9 -39.7058 10 -39.6782
11 -39.6484 12 -39.6043 13 -39.7438 14 -39.6846 15 -40.3920
16 -39.6743 17 -39.6485 18 -40.3995
E-fermi : -5.6910 XC(G=0): -2.5861 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3452 2.00000
2 -23.8136 2.00000
3 -23.8059 2.00000
4 -23.2567 2.00000
5 -14.3287 2.00000
6 -13.1798 2.00000
7 -13.0064 2.00000
8 -11.1070 2.00000
9 -10.2818 2.00000
10 -9.6142 2.00000
11 -9.3083 2.00000
12 -9.2277 2.00000
13 -9.1499 2.00000
14 -9.0733 2.00000
15 -8.7516 2.00000
16 -8.6408 2.00000
17 -8.2049 2.00000
18 -7.6032 2.00000
19 -7.4987 2.00000
20 -7.2559 2.00000
21 -7.0801 2.00000
22 -6.8434 2.00000
23 -6.1864 2.00256
24 -6.1622 2.00430
25 -5.8545 1.98899
26 0.1712 0.00000
27 0.3712 0.00000
28 0.5561 0.00000
29 0.5810 0.00000
30 0.7705 0.00000
31 1.3049 0.00000
32 1.3727 0.00000
33 1.5229 0.00000
34 1.5613 0.00000
35 1.8160 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3457 2.00000
2 -23.8141 2.00000
3 -23.8064 2.00000
4 -23.2571 2.00000
5 -14.3289 2.00000
6 -13.1800 2.00000
7 -13.0069 2.00000
8 -11.1075 2.00000
9 -10.2802 2.00000
10 -9.6157 2.00000
11 -9.3081 2.00000
12 -9.2296 2.00000
13 -9.1501 2.00000
14 -9.0740 2.00000
15 -8.7514 2.00000
16 -8.6415 2.00000
17 -8.2056 2.00000
18 -7.6039 2.00000
19 -7.5001 2.00000
20 -7.2566 2.00000
21 -7.0806 2.00000
22 -6.8446 2.00000
23 -6.1873 2.00251
24 -6.1607 2.00443
25 -5.8598 2.00104
26 0.3154 0.00000
27 0.3367 0.00000
28 0.5447 0.00000
29 0.7359 0.00000
30 0.7569 0.00000
31 0.9363 0.00000
32 1.3750 0.00000
33 1.5100 0.00000
34 1.6072 0.00000
35 1.7732 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3457 2.00000
2 -23.8141 2.00000
3 -23.8063 2.00000
4 -23.2571 2.00000
5 -14.3283 2.00000
6 -13.1802 2.00000
7 -13.0084 2.00000
8 -11.1060 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.685 -16.769 -0.039 -0.022 0.001 0.049 0.027 -0.001
-16.769 20.577 0.050 0.028 -0.001 -0.063 -0.035 0.002
-0.039 0.050 -10.252 0.010 -0.037 12.665 -0.013 0.049
-0.022 0.028 0.010 -10.255 0.061 -0.013 12.668 -0.082
0.001 -0.001 -0.037 0.061 -10.357 0.049 -0.082 12.804
0.049 -0.063 12.665 -0.013 0.049 -15.565 0.018 -0.067
0.027 -0.035 -0.013 12.668 -0.082 0.018 -15.569 0.110
-0.001 0.002 0.049 -0.082 12.804 -0.067 0.110 -15.752
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.139 0.075 -0.005 0.056 0.030 -0.002
0.578 0.141 0.128 0.070 -0.004 0.026 0.014 -0.001
0.139 0.128 2.262 -0.023 0.073 0.277 -0.014 0.051
0.075 0.070 -0.023 2.290 -0.117 -0.014 0.285 -0.083
-0.005 -0.004 0.073 -0.117 2.482 0.050 -0.083 0.422
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0.030 0.014 -0.014 0.285 -0.083 -0.004 0.041 -0.023
-0.002 -0.001 0.051 -0.083 0.422 0.014 -0.023 0.080
------------------------ 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 243.00546 1289.75274 -442.19766 -81.83963 -84.07835 -688.20573
Hartree 917.15619 1723.32153 417.19159 -59.01142 -52.74602 -447.05822
E(xc) -204.60873 -203.96270 -204.98273 -0.02051 -0.12968 -0.59318
Local -1737.61054 -3568.47400 -567.93116 140.44703 131.62698 1112.32127
n-local 15.07638 13.67022 15.48461 0.03460 0.18898 0.63926
augment 7.57289 6.98800 8.09332 0.03656 0.11946 0.73508
Kinetic 749.20827 728.77238 763.83615 0.25998 5.11979 22.16179
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6670241 -2.3987788 -2.9728339 -0.0933888 0.1011707 0.0002552
in kB -4.2730455 -3.8432690 -4.7630070 -0.1496254 0.1620934 0.0004088
external PRESSURE = -4.2931072 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
-----------------------------------------------------------------------------------------------
-.353E+02 0.185E+03 0.636E+02 0.357E+02 -.201E+03 -.725E+02 -.414E+00 0.160E+02 0.882E+01 -.419E-03 -.963E-03 0.144E-03
-.162E+03 -.506E+02 0.106E+03 0.171E+03 0.534E+02 -.113E+03 -.935E+01 -.286E+01 0.695E+01 -.821E-04 0.124E-03 -.276E-03
0.917E+02 0.505E+02 -.183E+03 -.903E+02 -.549E+02 0.200E+03 -.142E+01 0.450E+01 -.173E+02 0.511E-03 -.451E-03 0.160E-02
0.115E+03 -.148E+03 0.553E+02 -.131E+03 0.157E+03 -.678E+02 0.158E+02 -.832E+01 0.124E+02 -.686E-03 0.425E-03 0.262E-03
0.111E+03 0.142E+03 -.238E+02 -.114E+03 -.144E+03 0.238E+02 0.263E+01 0.243E+01 -.338E-01 -.282E-03 0.991E-03 0.115E-02
-.166E+03 0.833E+02 0.430E+02 0.169E+03 -.847E+02 -.430E+02 -.306E+01 0.151E+01 -.492E-01 0.287E-03 -.129E-02 0.800E-04
0.104E+03 -.943E+02 -.133E+03 -.105E+03 0.962E+02 0.135E+03 0.111E+01 -.194E+01 -.221E+01 0.166E-03 -.120E-02 0.380E-03
-.697E+02 -.153E+03 0.772E+02 0.710E+02 0.156E+03 -.781E+02 -.125E+01 -.295E+01 0.818E+00 -.828E-03 0.145E-02 0.911E-04
0.870E+01 0.391E+02 -.345E+02 -.864E+01 -.416E+02 0.368E+02 -.347E-01 0.241E+01 -.219E+01 -.389E-04 -.126E-03 0.153E-03
0.444E+02 0.179E+02 0.274E+02 -.469E+02 -.182E+02 -.296E+02 0.241E+01 0.291E+00 0.210E+01 -.117E-03 -.156E-04 -.183E-04
-.287E+02 0.227E+02 0.418E+02 0.297E+02 -.239E+02 -.445E+02 -.112E+01 0.116E+01 0.274E+01 0.123E-03 -.201E-03 -.298E-03
-.442E+02 0.126E+02 -.285E+02 0.463E+02 -.129E+02 0.308E+02 -.209E+01 0.299E+00 -.234E+01 0.152E-03 -.542E-04 0.233E-03
0.499E+02 -.166E+02 -.129E+02 -.530E+02 0.173E+02 0.129E+02 0.313E+01 -.654E+00 -.484E-01 -.102E-03 -.157E-04 0.158E-03
-.989E+01 -.253E+02 -.483E+02 0.114E+02 0.265E+02 0.508E+02 -.151E+01 -.129E+01 -.247E+01 0.374E-04 0.656E-04 0.171E-03
0.254E+01 -.137E+02 0.172E+02 -.956E+00 0.174E+02 -.197E+02 -.167E+01 -.384E+01 0.260E+01 0.163E-03 0.593E-04 -.437E-05
0.113E+01 -.264E+02 0.480E+02 -.170E+01 0.275E+02 -.509E+02 0.576E+00 -.112E+01 0.294E+01 -.312E-04 0.220E-03 -.244E-03
-.342E+02 -.375E+02 -.160E+02 0.360E+02 0.395E+02 0.177E+02 -.184E+01 -.195E+01 -.167E+01 -.397E-04 0.260E-03 0.104E-03
0.185E+02 0.547E+01 -.771E+01 -.201E+02 -.915E+01 0.101E+02 0.169E+01 0.388E+01 -.258E+01 0.109E-03 -.624E-04 0.125E-03
-----------------------------------------------------------------------------------------------
-.358E+01 -.754E+01 -.842E+01 0.426E-13 0.551E-13 -.284E-13 0.356E+01 0.753E+01 0.842E+01 -.108E-02 -.785E-03 0.381E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74186 2.12280 4.94037 -0.000662 -0.070587 -0.042851
5.80977 4.52770 4.30903 0.037917 -0.015757 -0.037599
3.18600 3.54649 6.62882 -0.021738 0.078365 0.125801
3.59243 5.79053 5.18503 -0.000267 0.022192 -0.016747
3.34362 2.14059 5.79925 0.016538 0.054131 -0.016070
6.10730 2.93237 4.53356 0.162967 0.071561 -0.036306
2.96173 5.17105 6.57489 0.038899 0.052453 -0.001809
5.04683 5.97025 4.42906 -0.027897 0.034233 -0.021482
3.36142 1.04683 6.79227 0.028842 -0.097696 0.071503
2.22921 2.00636 4.83412 -0.131992 -0.047108 -0.085416
6.63130 2.38370 3.25093 -0.069705 -0.024350 0.080380
7.09583 2.79080 5.63999 0.006199 -0.000123 -0.025427
1.50726 5.47590 6.59507 0.007015 0.005026 -0.033388
3.67306 5.77332 7.73612 -0.024658 -0.040700 0.032991
3.18930 9.12772 4.69176 -0.086693 -0.195044 0.115066
4.77985 6.49317 3.06191 0.000178 -0.018801 0.053957
5.91194 6.89130 5.21977 -0.020657 -0.011083 -0.010388
2.93214 8.53432 5.08865 0.085715 0.203289 -0.152216
-----------------------------------------------------------------------------------
total drift: -0.021011 -0.012191 0.009018
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3384096508 eV
energy without entropy= -91.3524512186 energy(sigma->0) = -91.34309017
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.979 0.005 4.219
2 1.232 2.987 0.004 4.223
3 1.235 2.978 0.005 4.218
4 1.238 2.967 0.005 4.211
5 0.674 0.962 0.311 1.947
6 0.670 0.955 0.311 1.936
7 0.673 0.958 0.306 1.937
8 0.672 0.955 0.307 1.933
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.152
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 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.75 1.25 26.16
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 149.492
User time (sec): 148.740
System time (sec): 0.752
Elapsed time (sec): 149.625
Maximum memory used (kb): 882744.
Average memory used (kb): N/A
Minor page faults: 146721
Major page faults: 0
Voluntary context switches: 1934