./iterations/neb0_image04_iter102_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 01:14:07
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 0.467 0.234 0.490- 5 1.64 6 1.65
2 0.518 0.486 0.403- 6 1.64 8 1.65
3 0.322 0.357 0.682- 7 1.64 5 1.65
4 0.343 0.603 0.578- 18 0.97 7 1.67
5 0.329 0.228 0.577- 9 1.49 10 1.50 1 1.64 3 1.65
6 0.583 0.341 0.441- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.278 0.513 0.702- 14 1.48 13 1.49 3 1.64 4 1.67
8 0.528 0.650 0.401- 15 1.49 16 1.50 17 1.50 2 1.65
9 0.330 0.103 0.657- 5 1.49
10 0.211 0.233 0.485- 5 1.50
11 0.645 0.284 0.319- 6 1.48
12 0.683 0.351 0.551- 6 1.49
13 0.131 0.532 0.693- 7 1.49
14 0.342 0.560 0.827- 7 1.48
15 0.405 0.734 0.394- 8 1.49
16 0.594 0.682 0.270- 8 1.50
17 0.606 0.701 0.519- 8 1.50
18 0.294 0.679 0.543- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467276220 0.233982430 0.489638500
0.518115240 0.486054390 0.403082960
0.322009230 0.356513840 0.681599900
0.343125700 0.603357930 0.577902020
0.329255260 0.228462850 0.577312470
0.583388340 0.340700930 0.440808170
0.278358690 0.512987200 0.701896670
0.527913920 0.650486660 0.400724940
0.329714390 0.102743340 0.657389180
0.211361960 0.232959910 0.485224150
0.644887490 0.284114170 0.318984580
0.683150630 0.351462690 0.551080800
0.130718270 0.532038730 0.693063220
0.341757930 0.560229740 0.826999310
0.405108400 0.733879950 0.393948540
0.594102170 0.682220190 0.270308120
0.605874150 0.701117970 0.518558540
0.293968110 0.679205020 0.542535920
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)
0.46727622 0.23398243 0.48963850
0.51811524 0.48605439 0.40308296
0.32200923 0.35651384 0.68159990
0.34312570 0.60335793 0.57790202
0.32925526 0.22846285 0.57731247
0.58338834 0.34070093 0.44080817
0.27835869 0.51298720 0.70189667
0.52791392 0.65048666 0.40072494
0.32971439 0.10274334 0.65738918
0.21136196 0.23295991 0.48522415
0.64488749 0.28411417 0.31898458
0.68315063 0.35146269 0.55108080
0.13071827 0.53203873 0.69306322
0.34175793 0.56022974 0.82699931
0.40510840 0.73387995 0.39394854
0.59410217 0.68222019 0.27030812
0.60587415 0.70111797 0.51855854
0.29396811 0.67920502 0.54253592
position of ions in cartesian coordinates (Angst):
4.67276220 2.33982430 4.89638500
5.18115240 4.86054390 4.03082960
3.22009230 3.56513840 6.81599900
3.43125700 6.03357930 5.77902020
3.29255260 2.28462850 5.77312470
5.83388340 3.40700930 4.40808170
2.78358690 5.12987200 7.01896670
5.27913920 6.50486660 4.00724940
3.29714390 1.02743340 6.57389180
2.11361960 2.32959910 4.85224150
6.44887490 2.84114170 3.18984580
6.83150630 3.51462690 5.51080800
1.30718270 5.32038730 6.93063220
3.41757930 5.60229740 8.26999310
4.05108400 7.33879950 3.93948540
5.94102170 6.82220190 2.70308120
6.05874150 7.01117970 5.18558540
2.93968110 6.79205020 5.42535920
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1340
Maximum index for augmentation-charges 4053 (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 : 632
total energy-change (2. order) : 0.3701762E+03 (-0.1431229E+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 = 1045.70002629
-Hartree energ DENC = -2839.03371970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20135789
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00111248
eigenvalues EBANDS = -269.41744455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.17615040 eV
energy without entropy = 370.17503792 energy(sigma->0) = 370.17577957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3663285E+03 (-0.3543028E+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 = 1045.70002629
-Hartree energ DENC = -2839.03371970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20135789
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00344175
eigenvalues EBANDS = -635.74827958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.84764465 eV
energy without entropy = 3.84420290 energy(sigma->0) = 3.84649740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9911315E+02 (-0.9879209E+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 = 1045.70002629
-Hartree energ DENC = -2839.03371970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20135789
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02277002
eigenvalues EBANDS = -734.88076080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.26550831 eV
energy without entropy = -95.28827833 energy(sigma->0) = -95.27309832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4547818E+01 (-0.4537226E+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 = 1045.70002629
-Hartree energ DENC = -2839.03371970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20135789
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03416940
eigenvalues EBANDS = -739.43997857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.81332670 eV
energy without entropy = -99.84749610 energy(sigma->0) = -99.82471650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8921975E-01 (-0.8917907E-01)
number of electron 49.9999960 magnetization
augmentation part 2.6671201 magnetization
Broyden mixing:
rms(total) = 0.22134E+01 rms(broyden)= 0.22123E+01
rms(prec ) = 0.27216E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.70002629
-Hartree energ DENC = -2839.03371970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20135789
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03339661
eigenvalues EBANDS = -739.52842554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.90254645 eV
energy without entropy = -99.93594307 energy(sigma->0) = -99.91367866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8489971E+01 (-0.2993575E+01)
number of electron 49.9999968 magnetization
augmentation part 2.1127215 magnetization
Broyden mixing:
rms(total) = 0.11585E+01 rms(broyden)= 0.11581E+01
rms(prec ) = 0.12948E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1781
1.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.70002629
-Hartree energ DENC = -2941.17763437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.83430360
PAW double counting = 3095.19115936 -3033.58746714
entropy T*S EENTRO = 0.02314723
eigenvalues EBANDS = -634.03126153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41257537 eV
energy without entropy = -91.43572260 energy(sigma->0) = -91.42029111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8518554E+00 (-0.1723130E+00)
number of electron 49.9999969 magnetization
augmentation part 2.0263827 magnetization
Broyden mixing:
rms(total) = 0.47891E+00 rms(broyden)= 0.47885E+00
rms(prec ) = 0.58794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
1.1256 1.4176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.70002629
-Hartree energ DENC = -2967.99932553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.93366991
PAW double counting = 4708.30441090 -4646.81923448
entropy T*S EENTRO = 0.01928630
eigenvalues EBANDS = -608.33470456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56071997 eV
energy without entropy = -90.58000627 energy(sigma->0) = -90.56714873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3978836E+00 (-0.5571908E-01)
number of electron 49.9999968 magnetization
augmentation part 2.0474365 magnetization
Broyden mixing:
rms(total) = 0.16353E+00 rms(broyden)= 0.16352E+00
rms(prec ) = 0.22889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.1876 1.1075 1.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.70002629
-Hartree energ DENC = -2983.76095347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.18984326
PAW double counting = 5424.92973735 -5363.45137910
entropy T*S EENTRO = 0.01608130
eigenvalues EBANDS = -593.42134323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16283640 eV
energy without entropy = -90.17891770 energy(sigma->0) = -90.16819684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9437037E-01 (-0.1319372E-01)
number of electron 49.9999968 magnetization
augmentation part 2.0510252 magnetization
Broyden mixing:
rms(total) = 0.43723E-01 rms(broyden)= 0.43701E-01
rms(prec ) = 0.91621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5417
2.4125 1.1070 1.1070 1.5404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.70002629
-Hartree energ DENC = -2999.96837654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19169718
PAW double counting = 5707.33765056 -5645.91074394
entropy T*S EENTRO = 0.01369902
eigenvalues EBANDS = -578.06756980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06846603 eV
energy without entropy = -90.08216505 energy(sigma->0) = -90.07303237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9368225E-02 (-0.5956408E-02)
number of electron 49.9999968 magnetization
augmentation part 2.0391200 magnetization
Broyden mixing:
rms(total) = 0.35400E-01 rms(broyden)= 0.35384E-01
rms(prec ) = 0.59724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5782
2.3244 2.3244 0.9387 1.1517 1.1517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.70002629
-Hartree energ DENC = -3009.90051837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59462775
PAW double counting = 5740.50741358 -5679.09550990
entropy T*S EENTRO = 0.01254275
eigenvalues EBANDS = -568.51283110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05909780 eV
energy without entropy = -90.07164055 energy(sigma->0) = -90.06327872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4101379E-02 (-0.1427044E-02)
number of electron 49.9999968 magnetization
augmentation part 2.0454766 magnetization
Broyden mixing:
rms(total) = 0.14060E-01 rms(broyden)= 0.14054E-01
rms(prec ) = 0.33426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5556
2.6369 2.1334 0.9739 1.2250 1.1822 1.1822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.70002629
-Hartree energ DENC = -3010.44558465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48791752
PAW double counting = 5668.39534686 -5606.93668121
entropy T*S EENTRO = 0.01265315
eigenvalues EBANDS = -567.91202834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06319918 eV
energy without entropy = -90.07585234 energy(sigma->0) = -90.06741690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2053107E-02 (-0.5158189E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0468074 magnetization
Broyden mixing:
rms(total) = 0.14036E-01 rms(broyden)= 0.14032E-01
rms(prec ) = 0.25047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5612
2.6979 2.6979 0.9515 1.1988 1.1988 1.0916 1.0916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.70002629
-Hartree energ DENC = -3013.29099266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58370624
PAW double counting = 5679.03959758 -5617.57523160
entropy T*S EENTRO = 0.01256130
eigenvalues EBANDS = -565.17007063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06525229 eV
energy without entropy = -90.07781359 energy(sigma->0) = -90.06943939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3321285E-02 (-0.2079592E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0446847 magnetization
Broyden mixing:
rms(total) = 0.77437E-02 rms(broyden)= 0.77418E-02
rms(prec ) = 0.15221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7318
3.9081 2.4324 2.2891 0.9340 1.0913 1.0913 1.0542 1.0542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.70002629
-Hartree energ DENC = -3014.49297930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58783221
PAW double counting = 5670.84314387 -5609.37633871
entropy T*S EENTRO = 0.01235756
eigenvalues EBANDS = -563.97776669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06857357 eV
energy without entropy = -90.08093113 energy(sigma->0) = -90.07269276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3794644E-02 (-0.1436299E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0434866 magnetization
Broyden mixing:
rms(total) = 0.65423E-02 rms(broyden)= 0.65401E-02
rms(prec ) = 0.97098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7142
4.4074 2.4233 2.4233 1.1755 1.1755 1.0565 0.8847 0.9408 0.9408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.70002629
-Hartree energ DENC = -3016.10713548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63125777
PAW double counting = 5685.03674730 -5623.56968597
entropy T*S EENTRO = 0.01229923
eigenvalues EBANDS = -562.41102854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07236822 eV
energy without entropy = -90.08466745 energy(sigma->0) = -90.07646796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 730
total energy-change (2. order) :-0.2375876E-02 (-0.3234299E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0430525 magnetization
Broyden mixing:
rms(total) = 0.42435E-02 rms(broyden)= 0.42429E-02
rms(prec ) = 0.64630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8497
5.7362 2.7119 2.1879 1.6468 1.0916 1.0916 1.1278 1.1278 0.9352 0.8403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.70002629
-Hartree energ DENC = -3016.40309812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63237422
PAW double counting = 5681.30755821 -5619.84239041
entropy T*S EENTRO = 0.01232654
eigenvalues EBANDS = -562.11669202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07474409 eV
energy without entropy = -90.08707064 energy(sigma->0) = -90.07885294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1642579E-02 (-0.6759730E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0446307 magnetization
Broyden mixing:
rms(total) = 0.32832E-02 rms(broyden)= 0.32796E-02
rms(prec ) = 0.45916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8913
6.1126 2.9139 2.4671 1.8577 1.1098 1.1098 1.1700 1.1700 1.0454 0.9241
0.9241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.70002629
-Hartree energ DENC = -3016.27712963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61496970
PAW double counting = 5675.19296548 -5613.72489391
entropy T*S EENTRO = 0.01236814
eigenvalues EBANDS = -562.22984394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07638667 eV
energy without entropy = -90.08875481 energy(sigma->0) = -90.08050939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.9710628E-03 (-0.2191505E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0443519 magnetization
Broyden mixing:
rms(total) = 0.14172E-02 rms(broyden)= 0.14163E-02
rms(prec ) = 0.18578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9688
6.7820 3.5657 2.5327 2.1310 1.1059 1.1059 1.4188 1.1576 1.1576 0.9464
0.9092 0.8121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.70002629
-Hartree energ DENC = -3016.34133016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61606976
PAW double counting = 5678.68352314 -5617.21696288
entropy T*S EENTRO = 0.01233057
eigenvalues EBANDS = -562.16616566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07735774 eV
energy without entropy = -90.08968831 energy(sigma->0) = -90.08146793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3290072E-03 (-0.5043357E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0443541 magnetization
Broyden mixing:
rms(total) = 0.81086E-03 rms(broyden)= 0.81046E-03
rms(prec ) = 0.10620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0307
7.3328 3.9668 2.5554 2.5554 1.7735 1.0897 1.0897 1.1414 1.1414 0.9953
0.9953 0.8814 0.8814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.70002629
-Hartree energ DENC = -3016.30965181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61349051
PAW double counting = 5678.66609172 -5617.19937907
entropy T*S EENTRO = 0.01233828
eigenvalues EBANDS = -562.19575385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07768674 eV
energy without entropy = -90.09002502 energy(sigma->0) = -90.08179950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 506
total energy-change (2. order) :-0.1684207E-03 (-0.2569601E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0442069 magnetization
Broyden mixing:
rms(total) = 0.35552E-03 rms(broyden)= 0.35535E-03
rms(prec ) = 0.46113E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0707
7.6280 4.4764 2.7248 2.5377 1.9787 1.4872 1.1030 1.1030 1.1630 1.1630
0.9543 0.9543 0.8584 0.8584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.70002629
-Hartree energ DENC = -3016.29712081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61357932
PAW double counting = 5679.87343690 -5618.40675652
entropy T*S EENTRO = 0.01234241
eigenvalues EBANDS = -562.20851395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07785516 eV
energy without entropy = -90.09019757 energy(sigma->0) = -90.08196930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) :-0.5081535E-04 (-0.4907948E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0441827 magnetization
Broyden mixing:
rms(total) = 0.31849E-03 rms(broyden)= 0.31847E-03
rms(prec ) = 0.37217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0667
7.7833 4.7110 2.8249 2.3764 2.3764 1.7769 1.0980 1.0980 1.1380 1.1380
0.9953 0.9953 0.9237 0.9237 0.8418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.70002629
-Hartree energ DENC = -3016.29630013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61380267
PAW double counting = 5680.08727271 -5618.62054859
entropy T*S EENTRO = 0.01234059
eigenvalues EBANDS = -562.20965073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07790598 eV
energy without entropy = -90.09024657 energy(sigma->0) = -90.08201951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1390230E-04 (-0.2227781E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0442095 magnetization
Broyden mixing:
rms(total) = 0.13806E-03 rms(broyden)= 0.13803E-03
rms(prec ) = 0.16882E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0002
7.8182 4.7694 2.9005 2.5180 2.2527 1.7879 1.0933 1.0933 1.1042 1.1042
1.0290 1.0290 0.8725 0.8725 0.8791 0.8791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.70002629
-Hartree energ DENC = -3016.29791903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61379981
PAW double counting = 5679.64033846 -5618.17351553
entropy T*S EENTRO = 0.01234215
eigenvalues EBANDS = -562.20814323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07791988 eV
energy without entropy = -90.09026203 energy(sigma->0) = -90.08203393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.3889886E-05 (-0.1204054E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0442095 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.70002629
-Hartree energ DENC = -3016.29520779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61357913
PAW double counting = 5679.36556326 -5617.89867978
entropy T*S EENTRO = 0.01234334
eigenvalues EBANDS = -562.21069943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07792377 eV
energy without entropy = -90.09026711 energy(sigma->0) = -90.08203822
--------------------------------------------------------------------------------------------------------
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 -79.6169 2 -79.4720 3 -79.7940 4 -79.8413 5 -93.1579
6 -92.9973 7 -93.1796 8 -92.5370 9 -39.6958 10 -39.6233
11 -39.5230 12 -39.5407 13 -39.8569 14 -39.7574 15 -39.5830
16 -39.1170 17 -39.3576 18 -44.1535
E-fermi : -5.5951 XC(G=0): -2.6191 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4059 2.00000
2 -23.9921 2.00000
3 -23.6683 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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0.013 -0.017 -0.044 0.062 -10.318 0.059 -0.083 12.751
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total augmentation occupancy for first ion, spin component: 1
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-0.019 -0.008 0.060 -0.084 0.394 0.017 -0.023 0.072
------------------------ 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 -59.01353 1214.72099 -110.00959 -45.43243 -129.55639 -680.28140
Hartree 709.32714 1601.12627 705.84607 -21.92848 -68.70087 -492.11677
E(xc) -204.38839 -203.53358 -204.49523 -0.06151 -0.25490 -0.46480
Local -1235.94565 -3360.41504 -1191.01970 59.07961 187.81415 1162.36933
n-local 15.11792 16.97341 16.03012 -1.48141 -0.06991 1.31032
augment 7.76769 5.97652 8.08459 0.70320 0.60640 0.16353
Kinetic 757.85883 713.75734 766.08422 9.48816 10.19406 7.41956
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7429445 -3.8610182 -1.9464793 0.3671387 0.0325464 -1.6002363
in kB -2.7925062 -6.1860358 -3.1186050 0.5882213 0.0521452 -2.5638623
external PRESSURE = -4.0323823 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
-----------------------------------------------------------------------------------------------
-.537E+02 0.194E+03 0.647E+02 0.591E+02 -.214E+03 -.728E+02 -.535E+01 0.193E+02 0.798E+01 0.171E-03 -.416E-03 -.224E-03
-.451E+02 -.339E+02 0.140E+03 0.309E+02 0.305E+02 -.147E+03 0.142E+02 0.322E+01 0.729E+01 0.742E-03 0.295E-03 0.224E-03
0.560E+02 0.753E+02 -.177E+03 -.483E+02 -.822E+02 0.194E+03 -.781E+01 0.674E+01 -.161E+02 -.977E-04 -.277E-03 -.247E-04
0.331E+02 -.137E+03 -.120E+02 -.237E+01 0.123E+03 0.385E+01 -.309E+02 0.136E+02 0.852E+01 0.500E-03 0.202E-03 -.211E-04
0.113E+03 0.145E+03 -.848E+01 -.115E+03 -.148E+03 0.759E+01 0.200E+01 0.242E+01 0.934E+00 -.424E-04 -.120E-03 -.985E-05
-.169E+03 0.587E+02 0.428E+02 0.173E+03 -.595E+02 -.434E+02 -.416E+01 0.793E+00 0.597E+00 0.394E-03 -.846E-03 0.114E-03
0.108E+03 -.668E+02 -.144E+03 -.109E+03 0.693E+02 0.146E+03 0.162E+01 -.227E+01 -.191E+01 0.120E-03 0.195E-03 -.197E-03
-.562E+02 -.147E+03 0.602E+02 0.590E+02 0.152E+03 -.619E+02 -.235E+01 -.471E+01 0.166E+01 0.296E-04 0.981E-03 0.465E-04
0.921E+01 0.431E+02 -.255E+02 -.918E+01 -.457E+02 0.272E+02 -.178E-01 0.268E+01 -.170E+01 -.215E-04 -.393E-04 -.345E-04
0.454E+02 0.157E+02 0.270E+02 -.477E+02 -.156E+02 -.289E+02 0.245E+01 -.849E-01 0.193E+01 -.872E-05 -.360E-04 0.288E-05
-.319E+02 0.220E+02 0.403E+02 0.334E+02 -.234E+02 -.431E+02 -.134E+01 0.123E+01 0.268E+01 0.364E-04 -.765E-04 -.198E-05
-.469E+02 0.441E+01 -.272E+02 0.490E+02 -.408E+01 0.295E+02 -.210E+01 -.187E+00 -.232E+01 0.466E-04 -.387E-04 -.150E-04
0.511E+02 -.111E+02 -.117E+02 -.542E+02 0.114E+02 0.117E+02 0.310E+01 -.408E+00 0.223E+00 -.268E-04 0.171E-05 0.222E-04
-.796E+01 -.198E+02 -.488E+02 0.927E+01 0.207E+02 0.517E+02 -.144E+01 -.106E+01 -.270E+01 -.638E-05 0.369E-04 0.175E-04
0.205E+02 -.379E+02 0.223E+02 -.232E+02 0.396E+02 -.227E+02 0.242E+01 -.181E+01 0.203E+00 0.744E-04 0.279E-04 0.269E-04
-.221E+02 -.212E+02 0.385E+02 0.236E+02 0.219E+02 -.411E+02 -.130E+01 -.645E+00 0.267E+01 -.119E-05 0.708E-04 0.225E-04
-.336E+02 -.288E+02 -.222E+02 0.352E+02 0.298E+02 0.244E+02 -.154E+01 -.104E+01 -.241E+01 -.654E-04 0.398E-04 -.591E-04
0.587E+02 -.863E+02 0.310E+02 -.628E+02 0.928E+02 -.341E+02 0.401E+01 -.655E+01 0.320E+01 0.217E-03 -.221E-03 0.124E-03
-----------------------------------------------------------------------------------------------
0.286E+02 -.312E+02 -.107E+02 0.000E+00 0.284E-13 -.355E-13 -.286E+02 0.312E+02 0.107E+02 0.206E-02 -.221E-03 0.135E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67276 2.33982 4.89638 0.064582 0.131885 -0.082416
5.18115 4.86054 4.03083 -0.016726 -0.211383 -0.020676
3.22009 3.56514 6.81600 -0.079931 -0.077977 -0.029535
3.43126 6.03358 5.77902 -0.181017 -0.042185 0.326172
3.29255 2.28463 5.77312 -0.185399 0.025340 0.040284
5.83388 3.40701 4.40808 -0.085250 -0.011085 -0.022534
2.78359 5.12987 7.01897 0.102256 0.190814 -0.241683
5.27914 6.50487 4.00725 0.463714 0.287781 -0.046004
3.29714 1.02743 6.57389 0.019357 0.096254 -0.011537
2.11362 2.32960 4.85224 0.080928 0.009992 0.060837
6.44887 2.84114 3.18985 0.067650 -0.094711 -0.126184
6.83151 3.51463 5.51081 -0.007770 0.145901 0.002109
1.30718 5.32039 6.93063 -0.044944 -0.107490 0.213709
3.41758 5.60230 8.26999 -0.135259 -0.087143 0.215852
4.05108 7.33880 3.93949 -0.224977 -0.116777 -0.223164
5.94102 6.82220 2.70308 0.214330 0.023291 0.081897
6.05874 7.01118 5.18559 0.037168 -0.079364 -0.207034
2.93968 6.79205 5.42536 -0.088712 -0.083143 0.069904
-----------------------------------------------------------------------------------
total drift: -0.016981 -0.002054 0.001721
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0779237714 eV
energy without entropy= -90.0902671135 energy(sigma->0) = -90.08203822
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.971 0.005 4.214
2 1.232 2.979 0.005 4.216
3 1.236 2.973 0.005 4.213
4 1.245 2.955 0.010 4.211
5 0.671 0.953 0.304 1.929
6 0.670 0.957 0.307 1.934
7 0.676 0.961 0.298 1.935
8 0.681 0.964 0.210 1.855
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.154 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.154 0.001 0.000 0.155
16 0.152 0.001 0.000 0.152
17 0.150 0.001 0.000 0.150
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.14 26.04
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.279
User time (sec): 158.475
System time (sec): 0.804
Elapsed time (sec): 159.471
Maximum memory used (kb): 892172.
Average memory used (kb): N/A
Minor page faults: 167814
Major page faults: 0
Voluntary context switches: 2491