./iterations/neb0_image09_iter136_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:49:38
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.215 0.494- 6 1.64 5 1.65
2 0.564 0.453 0.400- 8 1.64 6 1.65
3 0.326 0.352 0.677- 5 1.65 7 1.65
4 0.372 0.581 0.541- 7 1.64 8 1.65
5 0.335 0.216 0.585- 9 1.48 10 1.49 1 1.65 3 1.65
6 0.604 0.299 0.444- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.298 0.514 0.671- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.509 0.598 0.452- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.338 0.099 0.676- 5 1.48
10 0.218 0.211 0.492- 5 1.49
11 0.659 0.230 0.325- 6 1.48
12 0.703 0.306 0.556- 6 1.49
13 0.152 0.540 0.657- 7 1.49
14 0.353 0.573 0.796- 7 1.49
15 0.322 0.889 0.418- 18 0.74
16 0.474 0.678 0.331- 8 1.48
17 0.613 0.665 0.536- 8 1.49
18 0.300 0.853 0.479- 15 0.74
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472215600 0.215147050 0.494290550
0.563819700 0.452618940 0.400148750
0.326268660 0.351686020 0.677467680
0.371525140 0.581386640 0.541042520
0.334559860 0.216118970 0.584504300
0.603983160 0.299179720 0.444411840
0.297895550 0.514005890 0.671378790
0.508617010 0.598424930 0.451626870
0.337971070 0.099180520 0.675629410
0.217758330 0.211252590 0.492066080
0.659088580 0.230233580 0.325334030
0.702677640 0.306157920 0.555856030
0.152190870 0.539667750 0.656683300
0.352969610 0.572683310 0.796382920
0.321701270 0.889019480 0.418129000
0.474331360 0.677533100 0.331175070
0.612785080 0.664733540 0.535522740
0.299727680 0.853487990 0.479408010
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)
0.47221560 0.21514705 0.49429055
0.56381970 0.45261894 0.40014875
0.32626866 0.35168602 0.67746768
0.37152514 0.58138664 0.54104252
0.33455986 0.21611897 0.58450430
0.60398316 0.29917972 0.44441184
0.29789555 0.51400589 0.67137879
0.50861701 0.59842493 0.45162687
0.33797107 0.09918052 0.67562941
0.21775833 0.21125259 0.49206608
0.65908858 0.23023358 0.32533403
0.70267764 0.30615792 0.55585603
0.15219087 0.53966775 0.65668330
0.35296961 0.57268331 0.79638292
0.32170127 0.88901948 0.41812900
0.47433136 0.67753310 0.33117507
0.61278508 0.66473354 0.53552274
0.29972768 0.85348799 0.47940801
position of ions in cartesian coordinates (Angst):
4.72215600 2.15147050 4.94290550
5.63819700 4.52618940 4.00148750
3.26268660 3.51686020 6.77467680
3.71525140 5.81386640 5.41042520
3.34559860 2.16118970 5.84504300
6.03983160 2.99179720 4.44411840
2.97895550 5.14005890 6.71378790
5.08617010 5.98424930 4.51626870
3.37971070 0.99180520 6.75629410
2.17758330 2.11252590 4.92066080
6.59088580 2.30233580 3.25334030
7.02677640 3.06157920 5.55856030
1.52190870 5.39667750 6.56683300
3.52969610 5.72683310 7.96382920
3.21701270 8.89019480 4.18129000
4.74331360 6.77533100 3.31175070
6.12785080 6.64733540 5.35522740
2.99727680 8.53487990 4.79408010
--------------------------------------------------------------------------------------------------------
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 1343
Maximum index for augmentation-charges 4060 (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) : 0.3744403E+03 (-0.1428217E+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 = 1072.86824624
-Hartree energ DENC = -2864.21391922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07462434
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01965378
eigenvalues EBANDS = -267.03311380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.44030933 eV
energy without entropy = 374.42065555 energy(sigma->0) = 374.43375807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3720137E+03 (-0.3597649E+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 = 1072.86824624
-Hartree energ DENC = -2864.21391922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07462434
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00392429
eigenvalues EBANDS = -639.03111592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.42657772 eV
energy without entropy = 2.42265344 energy(sigma->0) = 2.42526963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9934684E+02 (-0.9901135E+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 = 1072.86824624
-Hartree energ DENC = -2864.21391922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07462434
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01448378
eigenvalues EBANDS = -738.38851406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.92026093 eV
energy without entropy = -96.93474471 energy(sigma->0) = -96.92508886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4344740E+01 (-0.4335527E+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 = 1072.86824624
-Hartree energ DENC = -2864.21391922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07462434
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01846829
eigenvalues EBANDS = -742.73723811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26500046 eV
energy without entropy = -101.28346875 energy(sigma->0) = -101.27115656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8422120E-01 (-0.8418302E-01)
number of electron 50.0000012 magnetization
augmentation part 2.6992957 magnetization
Broyden mixing:
rms(total) = 0.22699E+01 rms(broyden)= 0.22690E+01
rms(prec ) = 0.27738E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.86824624
-Hartree energ DENC = -2864.21391922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07462434
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01812049
eigenvalues EBANDS = -742.82111149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34922165 eV
energy without entropy = -101.36734214 energy(sigma->0) = -101.35526182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8668360E+01 (-0.3092560E+01)
number of electron 50.0000010 magnetization
augmentation part 2.1298828 magnetization
Broyden mixing:
rms(total) = 0.11912E+01 rms(broyden)= 0.11909E+01
rms(prec ) = 0.13240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
1.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.86824624
-Hartree energ DENC = -2966.17837923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91534293
PAW double counting = 3154.63849393 -3093.02854558
entropy T*S EENTRO = 0.01723553
eigenvalues EBANDS = -637.54840643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68086142 eV
energy without entropy = -92.69809694 energy(sigma->0) = -92.68660659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8743050E+00 (-0.1710101E+00)
number of electron 50.0000010 magnetization
augmentation part 2.0447084 magnetization
Broyden mixing:
rms(total) = 0.47980E+00 rms(broyden)= 0.47973E+00
rms(prec ) = 0.58394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
1.1101 1.4438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.86824624
-Hartree energ DENC = -2992.48099962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09452513
PAW double counting = 4868.03433337 -4806.54740778
entropy T*S EENTRO = 0.01527983
eigenvalues EBANDS = -612.42568478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80655642 eV
energy without entropy = -91.82183625 energy(sigma->0) = -91.81164970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3785096E+00 (-0.5453923E-01)
number of electron 50.0000010 magnetization
augmentation part 2.0631303 magnetization
Broyden mixing:
rms(total) = 0.16265E+00 rms(broyden)= 0.16264E+00
rms(prec ) = 0.22178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.1948 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.86824624
-Hartree energ DENC = -3008.23477581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40738758
PAW double counting = 5639.43172262 -5577.95737595
entropy T*S EENTRO = 0.01407850
eigenvalues EBANDS = -597.59248115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42804678 eV
energy without entropy = -91.44212528 energy(sigma->0) = -91.43273961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8161155E-01 (-0.1318808E-01)
number of electron 50.0000010 magnetization
augmentation part 2.0655801 magnetization
Broyden mixing:
rms(total) = 0.42509E-01 rms(broyden)= 0.42488E-01
rms(prec ) = 0.85755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5839
2.4386 1.0971 1.0971 1.7030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.86824624
-Hartree energ DENC = -3023.97018237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40835429
PAW double counting = 5939.51703290 -5878.09467984
entropy T*S EENTRO = 0.01402999
eigenvalues EBANDS = -582.72438764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34643523 eV
energy without entropy = -91.36046522 energy(sigma->0) = -91.35111190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) : 0.8589609E-02 (-0.4615014E-02)
number of electron 50.0000010 magnetization
augmentation part 2.0547497 magnetization
Broyden mixing:
rms(total) = 0.30438E-01 rms(broyden)= 0.30426E-01
rms(prec ) = 0.53399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6420
2.4709 2.4709 0.9479 1.1602 1.1602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.86824624
-Hartree energ DENC = -3033.96451724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79918953
PAW double counting = 5951.33904386 -5889.93220015
entropy T*S EENTRO = 0.01436555
eigenvalues EBANDS = -573.09712461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33784562 eV
energy without entropy = -91.35221117 energy(sigma->0) = -91.34263414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4242674E-02 (-0.1247361E-02)
number of electron 50.0000010 magnetization
augmentation part 2.0618288 magnetization
Broyden mixing:
rms(total) = 0.13442E-01 rms(broyden)= 0.13435E-01
rms(prec ) = 0.29579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6588
2.8083 1.9331 1.9331 0.9511 1.1636 1.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.86824624
-Hartree energ DENC = -3035.10257426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70571106
PAW double counting = 5872.79906982 -5811.34563294
entropy T*S EENTRO = 0.01429852
eigenvalues EBANDS = -571.91635794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34208830 eV
energy without entropy = -91.35638682 energy(sigma->0) = -91.34685447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.3089702E-02 (-0.3033424E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0626750 magnetization
Broyden mixing:
rms(total) = 0.11753E-01 rms(broyden)= 0.11752E-01
rms(prec ) = 0.19864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7778
3.5927 2.5697 1.9822 0.9857 1.0159 1.1494 1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.86824624
-Hartree energ DENC = -3038.13927066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80180737
PAW double counting = 5886.81809191 -5825.36041998
entropy T*S EENTRO = 0.01425105
eigenvalues EBANDS = -568.98303513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34517800 eV
energy without entropy = -91.35942905 energy(sigma->0) = -91.34992835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3800857E-02 (-0.1565597E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0600132 magnetization
Broyden mixing:
rms(total) = 0.43137E-02 rms(broyden)= 0.43102E-02
rms(prec ) = 0.87581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8543
4.4609 2.5660 2.1407 1.3737 0.9543 1.0159 1.1616 1.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.86824624
-Hartree energ DENC = -3039.77160057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81826815
PAW double counting = 5888.93906206 -5827.48306455
entropy T*S EENTRO = 0.01430524
eigenvalues EBANDS = -567.36934663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34897886 eV
energy without entropy = -91.36328410 energy(sigma->0) = -91.35374727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3104803E-02 (-0.5346877E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0594815 magnetization
Broyden mixing:
rms(total) = 0.36927E-02 rms(broyden)= 0.36909E-02
rms(prec ) = 0.58476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9229
5.4685 2.6549 2.3726 1.5183 0.9185 1.0976 1.0976 1.0890 1.0890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.86824624
-Hartree energ DENC = -3040.40266654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82717000
PAW double counting = 5895.62549445 -5834.17063524
entropy T*S EENTRO = 0.01433950
eigenvalues EBANDS = -566.74918327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35208366 eV
energy without entropy = -91.36642316 energy(sigma->0) = -91.35686349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1794783E-02 (-0.1587379E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0591076 magnetization
Broyden mixing:
rms(total) = 0.34669E-02 rms(broyden)= 0.34666E-02
rms(prec ) = 0.47869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0178
6.3705 2.8715 2.3948 2.0244 1.1937 1.1937 0.9557 0.9557 1.1089 1.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.86824624
-Hartree energ DENC = -3040.62732264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83123690
PAW double counting = 5896.49288772 -5835.03972678
entropy T*S EENTRO = 0.01431836
eigenvalues EBANDS = -566.52866943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35387844 eV
energy without entropy = -91.36819680 energy(sigma->0) = -91.35865123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.1251739E-02 (-0.3598138E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0605227 magnetization
Broyden mixing:
rms(total) = 0.21144E-02 rms(broyden)= 0.21120E-02
rms(prec ) = 0.28486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0201
6.8861 3.2178 2.5347 1.9829 1.1565 1.1565 1.2034 0.9521 0.9521 1.0897
1.0897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.86824624
-Hartree energ DENC = -3040.42464246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81415089
PAW double counting = 5888.33723198 -5826.88072773
entropy T*S EENTRO = 0.01429318
eigenvalues EBANDS = -566.71883348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35513018 eV
energy without entropy = -91.36942336 energy(sigma->0) = -91.35989457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2990712E-03 (-0.7412327E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0602893 magnetization
Broyden mixing:
rms(total) = 0.11712E-02 rms(broyden)= 0.11706E-02
rms(prec ) = 0.15588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0230
7.0902 3.5262 2.6076 2.2437 1.6765 1.1389 1.1389 1.1108 1.1108 0.9149
0.9149 0.8025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.86824624
-Hartree energ DENC = -3040.46479257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81676305
PAW double counting = 5890.64859876 -5829.19311057
entropy T*S EENTRO = 0.01431962
eigenvalues EBANDS = -566.68060498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35542925 eV
energy without entropy = -91.36974887 energy(sigma->0) = -91.36020246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 556
total energy-change (2. order) :-0.2432753E-03 (-0.3893623E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0602195 magnetization
Broyden mixing:
rms(total) = 0.10580E-02 rms(broyden)= 0.10577E-02
rms(prec ) = 0.13192E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0322
7.3489 4.1428 2.6507 2.3936 1.8468 1.1582 1.1582 1.0760 1.0760 0.9072
0.9072 0.8765 0.8765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.86824624
-Hartree energ DENC = -3040.42302869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81491074
PAW double counting = 5889.96760229 -5828.51182236
entropy T*S EENTRO = 0.01432030
eigenvalues EBANDS = -566.72105224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35567253 eV
energy without entropy = -91.36999283 energy(sigma->0) = -91.36044596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5558065E-04 (-0.7717140E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0600845 magnetization
Broyden mixing:
rms(total) = 0.48976E-03 rms(broyden)= 0.48962E-03
rms(prec ) = 0.63147E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0204
7.5342 4.2397 2.6701 2.4512 1.8121 1.0532 1.0532 1.1773 1.1773 1.1028
1.1028 0.9436 0.9842 0.9842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.86824624
-Hartree energ DENC = -3040.42953394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81557477
PAW double counting = 5890.63338016 -5829.17785955
entropy T*S EENTRO = 0.01431474
eigenvalues EBANDS = -566.71500173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35572811 eV
energy without entropy = -91.37004285 energy(sigma->0) = -91.36049969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.3965678E-04 (-0.1743548E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0601022 magnetization
Broyden mixing:
rms(total) = 0.53514E-03 rms(broyden)= 0.53454E-03
rms(prec ) = 0.68539E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0064
7.7682 4.5564 2.6236 2.6236 1.7123 1.7123 0.9766 0.9766 1.1417 1.1417
1.1025 1.1025 0.9366 0.9366 0.7847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.86824624
-Hartree energ DENC = -3040.42759888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81547273
PAW double counting = 5890.69646572 -5829.24093164
entropy T*S EENTRO = 0.01430622
eigenvalues EBANDS = -566.71687935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35576777 eV
energy without entropy = -91.37007399 energy(sigma->0) = -91.36053651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1177797E-04 (-0.2990780E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0600765 magnetization
Broyden mixing:
rms(total) = 0.42306E-03 rms(broyden)= 0.42304E-03
rms(prec ) = 0.53602E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9795
7.8733 4.6366 2.7190 2.5810 1.8603 1.8603 1.0159 1.0159 1.1594 1.1594
1.0960 1.0960 0.9323 0.9323 0.8672 0.8672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.86824624
-Hartree energ DENC = -3040.43207228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81580705
PAW double counting = 5891.13718818 -5829.68179729
entropy T*S EENTRO = 0.01430977
eigenvalues EBANDS = -566.71261242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35577954 eV
energy without entropy = -91.37008932 energy(sigma->0) = -91.36054947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.4969410E-05 (-0.2507180E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0600765 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.86824624
-Hartree energ DENC = -3040.43356074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81590951
PAW double counting = 5891.30542278 -5829.85009423
entropy T*S EENTRO = 0.01431270
eigenvalues EBANDS = -566.71117197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35578451 eV
energy without entropy = -91.37009721 energy(sigma->0) = -91.36055541
--------------------------------------------------------------------------------------------------------
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 -79.6897 2 -79.7050 3 -79.7349 4 -79.7428 5 -93.1472
6 -93.1294 7 -93.1725 8 -93.1391 9 -39.6879 10 -39.6674
11 -39.6998 12 -39.6348 13 -39.7120 14 -39.7101 15 -40.4629
16 -39.6805 17 -39.6576 18 -40.4703
E-fermi : -5.7255 XC(G=0): -2.5955 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3191 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
13.680 -16.762 -0.041 -0.019 0.002 0.051 0.024 -0.003
-16.762 20.568 0.052 0.024 -0.003 -0.066 -0.031 0.003
-0.041 0.052 -10.248 0.013 -0.037 12.659 -0.018 0.050
-0.019 0.024 0.013 -10.254 0.065 -0.018 12.667 -0.087
0.002 -0.003 -0.037 0.065 -10.344 0.050 -0.087 12.787
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-0.003 0.003 0.050 -0.087 12.787 -0.067 0.117 -15.729
total augmentation occupancy for first ion, spin component: 1
3.013 0.575 0.143 0.065 -0.007 0.058 0.026 -0.003
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0.143 0.133 2.263 -0.030 0.074 0.278 -0.019 0.051
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-0.003 -0.001 0.051 -0.088 0.411 0.014 -0.025 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 89.03986 1234.51093 -250.68468 -59.50250 -55.00794 -733.46154
Hartree 796.11657 1686.97764 557.32925 -46.75632 -35.69554 -473.98061
E(xc) -204.61671 -204.04460 -204.72650 -0.01340 -0.11119 -0.65959
Local -1465.53788 -3481.47298 -892.10950 106.53495 86.44969 1181.88898
n-local 15.05854 14.46142 14.91481 -0.16398 0.40498 0.92311
augment 7.62964 6.96099 7.88140 0.02509 0.06421 0.79511
Kinetic 751.77887 732.36867 757.02467 -0.15612 3.73359 24.26758
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9980562 -2.7048732 -2.8374950 -0.0322747 -0.1622054 -0.2269539
in kB -4.8034176 -4.3336866 -4.5461702 -0.0517098 -0.2598818 -0.3636203
external PRESSURE = -4.5610915 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
-----------------------------------------------------------------------------------------------
-.349E+02 0.186E+03 0.578E+02 0.358E+02 -.203E+03 -.656E+02 -.960E+00 0.167E+02 0.785E+01 -.166E-04 0.559E-04 0.628E-04
-.121E+03 -.421E+02 0.168E+03 0.124E+03 0.432E+02 -.187E+03 -.292E+01 -.124E+01 0.191E+02 0.109E-03 0.245E-03 -.657E-03
0.750E+02 0.559E+02 -.191E+03 -.711E+02 -.610E+02 0.211E+03 -.400E+01 0.519E+01 -.194E+02 -.453E-05 0.285E-04 0.685E-03
0.918E+02 -.156E+03 0.177E+02 -.104E+03 0.166E+03 -.261E+02 0.125E+02 -.995E+01 0.840E+01 -.121E-03 0.189E-03 0.117E-04
0.113E+03 0.140E+03 -.207E+02 -.116E+03 -.142E+03 0.208E+02 0.264E+01 0.231E+01 -.119E+00 -.280E-03 0.413E-03 0.582E-03
-.167E+03 0.777E+02 0.409E+02 0.170E+03 -.789E+02 -.407E+02 -.333E+01 0.125E+01 -.214E+00 0.739E-04 0.788E-03 -.317E-03
0.109E+03 -.891E+02 -.130E+03 -.111E+03 0.910E+02 0.132E+03 0.173E+01 -.188E+01 -.212E+01 0.227E-03 -.355E-03 -.713E-04
-.785E+02 -.154E+03 0.571E+02 0.801E+02 0.156E+03 -.578E+02 -.169E+01 -.290E+01 0.770E+00 -.488E-04 -.549E-03 -.946E-04
0.854E+01 0.408E+02 -.314E+02 -.846E+01 -.434E+02 0.334E+02 -.797E-01 0.254E+01 -.198E+01 -.543E-04 -.471E-04 0.768E-04
0.456E+02 0.161E+02 0.257E+02 -.481E+02 -.162E+02 -.277E+02 0.247E+01 0.116E+00 0.196E+01 -.693E-04 0.118E-04 0.267E-04
-.298E+02 0.259E+02 0.393E+02 0.310E+02 -.274E+02 -.419E+02 -.120E+01 0.150E+01 0.260E+01 0.525E-04 0.157E-04 -.988E-04
-.458E+02 0.741E+01 -.283E+02 0.479E+02 -.728E+01 0.307E+02 -.209E+01 -.143E+00 -.235E+01 0.630E-04 0.601E-04 0.421E-04
0.512E+02 -.154E+02 -.838E+01 -.543E+02 0.159E+02 0.807E+01 0.313E+01 -.557E+00 0.323E+00 -.266E-04 -.179E-04 0.495E-04
-.538E+01 -.245E+02 -.485E+02 0.656E+01 0.257E+02 0.512E+02 -.118E+01 -.126E+01 -.269E+01 0.166E-04 0.134E-04 0.479E-04
0.349E+01 -.131E+02 0.268E+02 -.187E+01 0.157E+02 -.314E+02 -.153E+01 -.247E+01 0.429E+01 0.442E-04 -.782E-05 0.194E-04
0.201E+01 -.324E+02 0.427E+02 -.276E+01 0.341E+02 -.453E+02 0.760E+00 -.173E+01 0.264E+01 0.210E-04 0.128E-04 -.495E-04
-.395E+02 -.323E+02 -.191E+02 0.417E+02 0.336E+02 0.208E+02 -.219E+01 -.140E+01 -.176E+01 -.128E-04 -.633E-05 0.103E-04
0.180E+02 -.825E-01 -.111E+02 -.197E+02 -.256E+01 0.156E+02 0.155E+01 0.250E+01 -.427E+01 0.488E-04 -.188E-05 0.344E-04
-----------------------------------------------------------------------------------------------
-.361E+01 -.861E+01 -.130E+02 0.213E-13 -.231E-13 -.551E-13 0.358E+01 0.859E+01 0.130E+02 0.219E-04 0.849E-03 0.362E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72216 2.15147 4.94291 -0.110464 -0.004829 0.042378
5.63820 4.52619 4.00149 0.017246 -0.106119 0.016677
3.26269 3.51686 6.77468 -0.026443 0.110388 0.000814
3.71525 5.81387 5.41043 0.032382 -0.009380 -0.037279
3.34560 2.16119 5.84504 0.075216 -0.047057 -0.061307
6.03983 2.99180 4.44412 0.021723 0.058861 -0.008591
2.97896 5.14006 6.71379 -0.000024 -0.063593 0.016620
5.08617 5.98425 4.51627 -0.023563 0.053097 0.034328
3.37971 0.99181 6.75629 -0.001424 -0.011891 0.028343
2.17758 2.11253 4.92066 0.015177 0.005100 0.001339
6.59089 2.30234 3.25334 0.007301 -0.002378 -0.025811
7.02678 3.06158 5.55856 0.017232 -0.014449 0.010450
1.52191 5.39668 6.56683 -0.008048 -0.015274 0.014173
3.52970 5.72683 7.96383 -0.002282 -0.004927 0.012511
3.21701 8.89019 4.18129 0.089411 0.194643 -0.271151
4.74331 6.77533 3.31175 0.016941 0.017323 -0.017081
6.12785 6.64734 5.35523 -0.008424 -0.023933 -0.027592
2.99728 8.53488 4.79408 -0.111958 -0.135584 0.271179
-----------------------------------------------------------------------------------
total drift: -0.035648 -0.023941 -0.000650
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3557845130 eV
energy without entropy= -91.3700972092 energy(sigma->0) = -91.36055541
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.215
2 1.236 2.973 0.005 4.214
3 1.237 2.969 0.005 4.211
4 1.236 2.975 0.005 4.216
5 0.673 0.955 0.304 1.931
6 0.672 0.957 0.306 1.935
7 0.673 0.956 0.305 1.934
8 0.673 0.956 0.306 1.935
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.160
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.159 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
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): 156.890
User time (sec): 155.974
System time (sec): 0.916
Elapsed time (sec): 157.176
Maximum memory used (kb): 889116.
Average memory used (kb): N/A
Minor page faults: 167133
Major page faults: 0
Voluntary context switches: 3893