./iterations/neb0_image08_iter7_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 2024.09.29 20:46:45
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 0.471 0.220 0.492- 6 1.63 5 1.64
2 0.563 0.454 0.392- 6 1.67 8 1.67
3 0.328 0.357 0.674- 5 1.64 7 1.66
4 0.361 0.600 0.544- 8 1.72 7 1.75
5 0.335 0.220 0.583- 9 1.47 10 1.48 1 1.64 3 1.64
6 0.604 0.301 0.443- 11 1.48 12 1.49 1 1.63 2 1.67
7 0.289 0.517 0.680- 14 1.50 13 1.51 3 1.66 4 1.75
8 0.502 0.600 0.446- 17 1.48 16 1.61 2 1.67 4 1.72
9 0.339 0.109 0.678- 5 1.47
10 0.217 0.215 0.492- 5 1.48
11 0.661 0.230 0.326- 6 1.48
12 0.701 0.313 0.555- 6 1.49
13 0.138 0.525 0.677- 7 1.51
14 0.345 0.566 0.811- 7 1.50
15 0.328 0.855 0.416- 18 0.71
16 0.511 0.682 0.307- 8 1.61
17 0.602 0.670 0.529- 8 1.48
18 0.314 0.839 0.484- 15 0.71
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)
0.471124270 0.220188960 0.491947320
0.563034770 0.454142700 0.392125680
0.328275530 0.356626770 0.674349180
0.361206880 0.600266840 0.544110730
0.334647900 0.220484880 0.582536870
0.603803680 0.300881860 0.443086060
0.289067770 0.517391910 0.680398040
0.501712650 0.599999100 0.445568680
0.339220680 0.108826170 0.678312940
0.217488680 0.215207440 0.492252650
0.661081010 0.229650990 0.326467050
0.700973550 0.312721110 0.555159750
0.138382990 0.524500410 0.676810820
0.345246560 0.565526980 0.810863420
0.327642110 0.854965870 0.416496090
0.511272340 0.682231630 0.307492450
0.602021790 0.669760460 0.529203310
0.313882970 0.839143890 0.483876960
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)
0.47112427 0.22018896 0.49194732
0.56303477 0.45414270 0.39212568
0.32827553 0.35662677 0.67434918
0.36120688 0.60026684 0.54411073
0.33464790 0.22048488 0.58253687
0.60380368 0.30088186 0.44308606
0.28906777 0.51739191 0.68039804
0.50171265 0.59999910 0.44556868
0.33922068 0.10882617 0.67831294
0.21748868 0.21520744 0.49225265
0.66108101 0.22965099 0.32646705
0.70097355 0.31272111 0.55515975
0.13838299 0.52450041 0.67681082
0.34524656 0.56552698 0.81086342
0.32764211 0.85496587 0.41649609
0.51127234 0.68223163 0.30749245
0.60202179 0.66976046 0.52920331
0.31388297 0.83914389 0.48387696
position of ions in cartesian coordinates (Angst):
4.71124270 2.20188960 4.91947320
5.63034770 4.54142700 3.92125680
3.28275530 3.56626770 6.74349180
3.61206880 6.00266840 5.44110730
3.34647900 2.20484880 5.82536870
6.03803680 3.00881860 4.43086060
2.89067770 5.17391910 6.80398040
5.01712650 5.99999100 4.45568680
3.39220680 1.08826170 6.78312940
2.17488680 2.15207440 4.92252650
6.61081010 2.29650990 3.26467050
7.00973550 3.12721110 5.55159750
1.38382990 5.24500410 6.76810820
3.45246560 5.65526980 8.10863420
3.27642110 8.54965870 4.16496090
5.11272340 6.82231630 3.07492450
6.02021790 6.69760460 5.29203310
3.13882970 8.39143890 4.83876960
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1336
Maximum index for augmentation-charges 4061 (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) : 0.3676785E+03 (-0.1424881E+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 = 1010.62437984
-Hartree energ DENC = -2811.15494405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.61188352
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01355109
eigenvalues EBANDS = -264.14119206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.67849633 eV
energy without entropy = 367.66494524 energy(sigma->0) = 367.67397930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3654803E+03 (-0.3531965E+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 = 1010.62437984
-Hartree energ DENC = -2811.15494405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.61188352
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00379673
eigenvalues EBANDS = -629.61177762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.19815642 eV
energy without entropy = 2.19435969 energy(sigma->0) = 2.19689084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9819940E+02 (-0.9784870E+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 = 1010.62437984
-Hartree energ DENC = -2811.15494405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.61188352
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01269266
eigenvalues EBANDS = -727.82006978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.00123982 eV
energy without entropy = -96.01393248 energy(sigma->0) = -96.00547071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4371536E+01 (-0.4357715E+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 = 1010.62437984
-Hartree energ DENC = -2811.15494405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.61188352
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160406
eigenvalues EBANDS = -732.19051746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.37277610 eV
energy without entropy = -100.38438016 energy(sigma->0) = -100.37664412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8930122E-01 (-0.8925312E-01)
number of electron 50.0000056 magnetization
augmentation part 2.6816523 magnetization
Broyden mixing:
rms(total) = 0.22061E+01 rms(broyden)= 0.22052E+01
rms(prec ) = 0.27194E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.62437984
-Hartree energ DENC = -2811.15494405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.61188352
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160350
eigenvalues EBANDS = -732.27981811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.46207732 eV
energy without entropy = -100.47368081 energy(sigma->0) = -100.46594515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8559269E+01 (-0.3076060E+01)
number of electron 50.0000049 magnetization
augmentation part 2.0983505 magnetization
Broyden mixing:
rms(total) = 0.11576E+01 rms(broyden)= 0.11573E+01
rms(prec ) = 0.12924E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1526
1.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.62437984
-Hartree energ DENC = -2911.24208917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.37134402
PAW double counting = 3045.01365131 -2983.32194253
entropy T*S EENTRO = 0.01164748
eigenvalues EBANDS = -628.99495071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.90280856 eV
energy without entropy = -91.91445604 energy(sigma->0) = -91.90669105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8495652E+00 (-0.1705078E+00)
number of electron 50.0000049 magnetization
augmentation part 2.0191771 magnetization
Broyden mixing:
rms(total) = 0.47800E+00 rms(broyden)= 0.47794E+00
rms(prec ) = 0.58477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2585
1.0983 1.4186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.62437984
-Hartree energ DENC = -2934.44281913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.35644060
PAW double counting = 4561.68988762 -4500.05962531
entropy T*S EENTRO = 0.01171748
eigenvalues EBANDS = -606.86837566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05324337 eV
energy without entropy = -91.06496085 energy(sigma->0) = -91.05714920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3778786E+00 (-0.6217944E-01)
number of electron 50.0000049 magnetization
augmentation part 2.0405062 magnetization
Broyden mixing:
rms(total) = 0.16646E+00 rms(broyden)= 0.16644E+00
rms(prec ) = 0.22661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4536
2.1554 1.1028 1.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.62437984
-Hartree energ DENC = -2949.73877527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.65305334
PAW double counting = 5248.18718433 -5186.55165262
entropy T*S EENTRO = 0.01168453
eigenvalues EBANDS = -592.49639009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67536475 eV
energy without entropy = -90.68704928 energy(sigma->0) = -90.67925959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8370895E-01 (-0.1374501E-01)
number of electron 50.0000049 magnetization
augmentation part 2.0372532 magnetization
Broyden mixing:
rms(total) = 0.46969E-01 rms(broyden)= 0.46945E-01
rms(prec ) = 0.88472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.3242 1.0496 1.0496 1.4527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.62437984
-Hartree energ DENC = -2965.54319655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.65448633
PAW double counting = 5499.27778924 -5437.70041737
entropy T*S EENTRO = 0.01165194
eigenvalues EBANDS = -577.55150042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59165580 eV
energy without entropy = -90.60330774 energy(sigma->0) = -90.59553978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.9084373E-02 (-0.2231007E-02)
number of electron 50.0000049 magnetization
augmentation part 2.0325235 magnetization
Broyden mixing:
rms(total) = 0.26532E-01 rms(broyden)= 0.26525E-01
rms(prec ) = 0.56119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6074
2.4040 2.4040 0.9674 1.1308 1.1308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.62437984
-Hartree energ DENC = -2972.41443167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93300173
PAW double counting = 5508.44690175 -5446.87397245
entropy T*S EENTRO = 0.01166121
eigenvalues EBANDS = -570.94526303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58257143 eV
energy without entropy = -90.59423264 energy(sigma->0) = -90.58645850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2954136E-02 (-0.1237426E-02)
number of electron 50.0000049 magnetization
augmentation part 2.0367569 magnetization
Broyden mixing:
rms(total) = 0.17388E-01 rms(broyden)= 0.17380E-01
rms(prec ) = 0.34299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4933
2.5158 2.2056 1.0400 1.0400 1.0791 1.0791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.62437984
-Hartree energ DENC = -2976.38187072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98071320
PAW double counting = 5450.27038300 -5388.66786568
entropy T*S EENTRO = 0.01168119
eigenvalues EBANDS = -567.05809758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58552556 eV
energy without entropy = -90.59720675 energy(sigma->0) = -90.58941929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1936037E-02 (-0.4497197E-03)
number of electron 50.0000048 magnetization
augmentation part 2.0321495 magnetization
Broyden mixing:
rms(total) = 0.10581E-01 rms(broyden)= 0.10575E-01
rms(prec ) = 0.24278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5671
2.6411 2.6411 1.3435 1.3435 0.9502 1.0251 1.0251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.62437984
-Hartree energ DENC = -2978.38424027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06015327
PAW double counting = 5468.29317042 -5406.69447818
entropy T*S EENTRO = 0.01165210
eigenvalues EBANDS = -565.13324997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58746160 eV
energy without entropy = -90.59911370 energy(sigma->0) = -90.59134563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 646
total energy-change (2. order) :-0.4306799E-02 (-0.4145940E-03)
number of electron 50.0000049 magnetization
augmentation part 2.0363487 magnetization
Broyden mixing:
rms(total) = 0.11085E-01 rms(broyden)= 0.11080E-01
rms(prec ) = 0.17334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6507
3.5826 2.2811 2.2811 0.9330 1.1047 1.1047 0.9590 0.9590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.62437984
-Hartree energ DENC = -2979.88226333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04468542
PAW double counting = 5444.41725879 -5382.79955207
entropy T*S EENTRO = 0.01164131
eigenvalues EBANDS = -563.64306955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59176840 eV
energy without entropy = -90.60340971 energy(sigma->0) = -90.59564884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1997035E-02 (-0.1521212E-03)
number of electron 50.0000048 magnetization
augmentation part 2.0337107 magnetization
Broyden mixing:
rms(total) = 0.38054E-02 rms(broyden)= 0.38014E-02
rms(prec ) = 0.80277E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7079
4.4298 2.6027 2.1080 1.0827 1.0827 0.9213 1.0065 1.0688 1.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.62437984
-Hartree energ DENC = -2981.29373794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08822886
PAW double counting = 5455.40590357 -5393.79408469
entropy T*S EENTRO = 0.01164929
eigenvalues EBANDS = -562.27125556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59376543 eV
energy without entropy = -90.60541473 energy(sigma->0) = -90.59764853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2910317E-02 (-0.9558830E-04)
number of electron 50.0000048 magnetization
augmentation part 2.0339319 magnetization
Broyden mixing:
rms(total) = 0.52653E-02 rms(broyden)= 0.52627E-02
rms(prec ) = 0.73978E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7649
5.2912 2.6471 2.2964 1.5433 0.9798 0.9798 1.0637 1.0637 0.8922 0.8922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.62437984
-Hartree energ DENC = -2981.56976788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07571314
PAW double counting = 5452.96051320 -5391.34804149
entropy T*S EENTRO = 0.01165537
eigenvalues EBANDS = -561.98627912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59667575 eV
energy without entropy = -90.60833112 energy(sigma->0) = -90.60056087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.1478295E-02 (-0.2020308E-04)
number of electron 50.0000048 magnetization
augmentation part 2.0341318 magnetization
Broyden mixing:
rms(total) = 0.24089E-02 rms(broyden)= 0.24084E-02
rms(prec ) = 0.36637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8254
6.1062 2.6893 2.3734 1.8854 1.0506 1.0506 1.0772 1.0772 0.9166 0.9262
0.9262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.62437984
-Hartree energ DENC = -2981.67286830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07437285
PAW double counting = 5454.58032680 -5392.96809153
entropy T*S EENTRO = 0.01165072
eigenvalues EBANDS = -561.88307561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59815405 eV
energy without entropy = -90.60980477 energy(sigma->0) = -90.60203762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.8261890E-03 (-0.2521637E-04)
number of electron 50.0000048 magnetization
augmentation part 2.0345625 magnetization
Broyden mixing:
rms(total) = 0.17525E-02 rms(broyden)= 0.17500E-02
rms(prec ) = 0.26041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8722
6.7459 2.8964 2.5397 2.0446 1.0256 1.0256 1.2432 1.0808 1.0808 0.9086
0.9375 0.9375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.62437984
-Hartree energ DENC = -2981.62309335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06866649
PAW double counting = 5453.89540445 -5392.28229286
entropy T*S EENTRO = 0.01164833
eigenvalues EBANDS = -561.92884433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59898023 eV
energy without entropy = -90.61062857 energy(sigma->0) = -90.60286301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 594
total energy-change (2. order) :-0.5249654E-03 (-0.4461795E-05)
number of electron 50.0000048 magnetization
augmentation part 2.0344113 magnetization
Broyden mixing:
rms(total) = 0.11256E-02 rms(broyden)= 0.11254E-02
rms(prec ) = 0.15476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9243
7.2306 3.4643 2.5645 2.2401 1.5699 1.0306 1.0306 1.0704 1.0704 0.9358
0.9034 0.9525 0.9525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.62437984
-Hartree energ DENC = -2981.63803388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06863990
PAW double counting = 5454.57554251 -5392.96277557
entropy T*S EENTRO = 0.01165018
eigenvalues EBANDS = -561.91405936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59950520 eV
energy without entropy = -90.61115538 energy(sigma->0) = -90.60338859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.2096996E-03 (-0.3522282E-05)
number of electron 50.0000048 magnetization
augmentation part 2.0343685 magnetization
Broyden mixing:
rms(total) = 0.34860E-03 rms(broyden)= 0.34745E-03
rms(prec ) = 0.53265E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9492
7.3384 3.9734 2.4218 2.4218 1.7860 1.0462 1.0462 1.1491 1.1491 0.9682
0.9682 0.9017 1.0591 1.0591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.62437984
-Hartree energ DENC = -2981.61694483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06732076
PAW double counting = 5454.61988206 -5393.00700795
entropy T*S EENTRO = 0.01165115
eigenvalues EBANDS = -561.93414712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59971490 eV
energy without entropy = -90.61136605 energy(sigma->0) = -90.60359862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.8269442E-04 (-0.7018327E-06)
number of electron 50.0000048 magnetization
augmentation part 2.0343536 magnetization
Broyden mixing:
rms(total) = 0.14860E-03 rms(broyden)= 0.14836E-03
rms(prec ) = 0.24924E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9958
7.7253 4.5243 2.5973 2.5973 2.0489 1.5068 1.0381 1.0381 1.0773 1.0773
0.9792 0.9792 0.8840 0.9322 0.9322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.62437984
-Hartree energ DENC = -2981.60955110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06718147
PAW double counting = 5454.57072633 -5392.95794431
entropy T*S EENTRO = 0.01165073
eigenvalues EBANDS = -561.94139174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59979759 eV
energy without entropy = -90.61144832 energy(sigma->0) = -90.60368117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.3034558E-04 (-0.4107124E-06)
number of electron 50.0000048 magnetization
augmentation part 2.0343328 magnetization
Broyden mixing:
rms(total) = 0.18670E-03 rms(broyden)= 0.18662E-03
rms(prec ) = 0.24568E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9778
7.7993 4.6698 2.5560 2.5560 2.0606 1.5679 1.2902 1.2902 1.0489 1.0489
1.0457 1.0457 0.9341 0.9341 0.8986 0.8986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.62437984
-Hartree energ DENC = -2981.60977420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06740906
PAW double counting = 5454.53155274 -5392.91879441
entropy T*S EENTRO = 0.01165065
eigenvalues EBANDS = -561.94140281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59982794 eV
energy without entropy = -90.61147859 energy(sigma->0) = -90.60371149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8376515E-05 (-0.1315899E-06)
number of electron 50.0000048 magnetization
augmentation part 2.0343328 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.62437984
-Hartree energ DENC = -2981.60918077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06739202
PAW double counting = 5454.45572352 -5392.84293525
entropy T*S EENTRO = 0.01165091
eigenvalues EBANDS = -561.94201778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59983632 eV
energy without entropy = -90.61148723 energy(sigma->0) = -90.60371995
--------------------------------------------------------------------------------------------------------
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 -79.7742 2 -79.6257 3 -79.7419 4 -79.5502 5 -93.1514
6 -93.1324 7 -93.5462 8 -93.3551 9 -39.7541 10 -39.7810
11 -39.7187 12 -39.6781 13 -39.9463 14 -39.9279 15 -40.6045
16 -39.2319 17 -39.4052 18 -40.6281
E-fermi : -5.5207 XC(G=0): -2.6159 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2318 2.00000
2 -23.7088 2.00000
3 -23.5012 2.00000
4 -22.9780 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 50.63517 1188.41675 -228.42961 -91.86987 -44.69711 -724.07821
Hartree 758.38278 1655.34575 567.88116 -60.13812 -40.68656 -469.61260
E(xc) -203.73461 -203.10700 -203.70230 -0.11744 -0.16007 -0.69201
Local -1388.50446 -3405.32020 -922.36403 148.76872 83.76727 1170.07731
n-local 14.72136 12.58720 13.97270 0.50350 1.93644 0.21771
augment 7.50233 7.05696 7.62879 0.16163 -0.12553 0.91002
Kinetic 747.35833 732.87232 749.27168 2.41085 1.51692 27.22910
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.1060484 -4.6151658 -8.2085593 -0.2807182 1.5513550 4.0513256
in kB -9.7829724 -7.3943141 -13.1515676 -0.4497603 2.4855457 6.4909420
external PRESSURE = -10.1096180 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
-----------------------------------------------------------------------------------------------
-.315E+02 0.183E+03 0.585E+02 0.316E+02 -.199E+03 -.667E+02 -.320E+00 0.158E+02 0.819E+01 0.161E-03 -.727E-04 0.762E-05
-.111E+03 -.440E+02 0.165E+03 0.116E+03 0.463E+02 -.185E+03 -.508E+01 -.224E+01 0.213E+02 0.236E-03 0.771E-04 -.112E-03
0.631E+02 0.496E+02 -.179E+03 -.568E+02 -.539E+02 0.196E+03 -.634E+01 0.487E+01 -.173E+02 -.278E-04 -.120E-03 0.312E-03
0.899E+02 -.151E+03 0.929E+01 -.102E+03 0.165E+03 -.133E+02 0.121E+02 -.152E+02 0.436E+01 0.664E-05 0.431E-03 0.686E-04
0.114E+03 0.140E+03 -.192E+02 -.116E+03 -.142E+03 0.198E+02 0.259E+01 0.229E+01 -.480E+00 -.103E-03 0.406E-04 0.197E-03
-.168E+03 0.731E+02 0.368E+02 0.171E+03 -.743E+02 -.365E+02 -.295E+01 0.185E+01 -.573E+00 0.193E-03 -.326E-03 0.987E-04
0.103E+03 -.925E+02 -.118E+03 -.105E+03 0.911E+02 0.123E+03 0.315E+01 0.148E+01 -.582E+01 0.986E-04 0.245E-05 -.433E-04
-.517E+02 -.134E+03 0.600E+02 0.590E+02 0.138E+03 -.594E+02 -.716E+01 -.324E+01 -.107E+01 -.232E-03 0.440E-03 0.263E-03
0.809E+01 0.407E+02 -.326E+02 -.798E+01 -.435E+02 0.348E+02 -.109E+00 0.247E+01 -.217E+01 -.372E-04 -.418E-04 0.109E-04
0.458E+02 0.164E+02 0.254E+02 -.484E+02 -.165E+02 -.275E+02 0.255E+01 0.119E+00 0.197E+01 -.276E-04 -.201E-04 0.327E-04
-.302E+02 0.264E+02 0.380E+02 0.315E+02 -.280E+02 -.406E+02 -.125E+01 0.155E+01 0.256E+01 0.467E-04 -.592E-04 -.424E-04
-.452E+02 0.596E+01 -.287E+02 0.473E+02 -.573E+01 0.311E+02 -.207E+01 -.260E+00 -.237E+01 0.360E-04 -.178E-05 0.213E-04
0.496E+02 -.106E+02 -.111E+02 -.523E+02 0.110E+02 0.109E+02 0.308E+01 -.712E-01 0.359E-01 -.210E-04 0.645E-06 0.375E-04
-.537E+01 -.212E+02 -.477E+02 0.649E+01 0.223E+02 0.501E+02 -.118E+01 -.943E+00 -.276E+01 0.936E-05 0.384E-04 0.169E-04
0.597E+01 -.154E+02 0.311E+02 -.455E+01 0.172E+02 -.383E+02 -.110E+01 -.126E+01 0.548E+01 0.520E-04 0.108E-04 0.201E-04
-.740E+01 -.291E+02 0.395E+02 0.681E+01 0.297E+02 -.403E+02 -.341E+00 -.127E+01 0.218E+01 0.245E-04 0.777E-04 -.123E-04
-.390E+02 -.323E+02 -.186E+02 0.413E+02 0.338E+02 0.207E+02 -.215E+01 -.156E+01 -.175E+01 -.524E-04 0.423E-04 0.744E-05
0.160E+02 -.111E+02 -.141E+02 -.175E+02 0.941E+01 0.212E+02 0.113E+01 0.134E+01 -.549E+01 0.500E-04 -.352E-05 0.373E-04
-----------------------------------------------------------------------------------------------
0.543E+01 -.574E+01 -.627E+01 0.782E-13 -.195E-13 0.320E-13 -.543E+01 0.573E+01 0.626E+01 0.414E-03 0.515E-03 0.922E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71124 2.20189 4.91947 -0.218074 -0.285123 0.043302
5.63035 4.54143 3.92126 -0.535427 -0.005206 0.640337
3.28276 3.56627 6.74349 -0.071552 0.503486 0.004723
3.61207 6.00267 5.44111 0.166140 -1.252623 0.321396
3.34648 2.20485 5.82537 0.089548 0.163374 0.124964
6.03804 3.00882 4.43086 0.088103 0.636971 -0.263590
2.89068 5.17392 6.80398 0.860606 0.108381 -1.370192
5.01713 5.99999 4.45569 0.144047 0.673442 -0.498937
3.39221 1.08826 6.78313 -0.000270 -0.265159 0.054375
2.17489 2.15207 4.92253 -0.111671 -0.042236 -0.110145
6.61081 2.29651 3.26467 0.017044 -0.011173 -0.020574
7.00974 3.12721 5.55160 0.024652 -0.033390 0.050052
1.38383 5.24500 6.76811 0.417077 0.299514 -0.194317
3.45247 5.65527 8.10863 -0.060570 0.165907 -0.348887
3.27642 8.54966 4.16496 0.321487 0.530444 -1.726790
5.11272 6.82232 3.07492 -0.924968 -0.740199 1.345175
6.02022 6.69760 5.29203 0.163606 -0.114729 0.279288
3.13883 8.39144 4.83877 -0.369779 -0.331680 1.669823
-----------------------------------------------------------------------------------
total drift: -0.003917 -0.013357 -0.004382
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5998363158 eV
energy without entropy= -90.6114872302 energy(sigma->0) = -90.60371995
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.985 0.005 4.224
2 1.241 2.945 0.005 4.191
3 1.237 2.969 0.005 4.210
4 1.238 2.901 0.004 4.142
5 0.675 0.965 0.310 1.949
6 0.673 0.957 0.303 1.933
7 0.669 0.897 0.257 1.823
8 0.660 0.887 0.260 1.807
9 0.154 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.148 0.001 0.000 0.149
14 0.149 0.001 0.000 0.150
15 0.167 0.002 0.000 0.169
16 0.138 0.000 0.000 0.139
17 0.154 0.001 0.000 0.154
18 0.166 0.002 0.000 0.168
--------------------------------------------------
tot 9.16 15.51 1.15 25.82
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 162.021
User time (sec): 161.165
System time (sec): 0.856
Elapsed time (sec): 162.154
Maximum memory used (kb): 895900.
Average memory used (kb): N/A
Minor page faults: 171692
Major page faults: 0
Voluntary context switches: 2347