./iterations/neb0_image03_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 01:14:06
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 0.237 0.485- 5 1.64 6 1.64
2 0.526 0.480 0.386- 6 1.63 8 1.65
3 0.325 0.365 0.676- 7 1.64 5 1.64
4 0.319 0.613 0.588- 18 0.97 7 1.66
5 0.329 0.236 0.574- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.587 0.337 0.435- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.270 0.514 0.713- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.536 0.645 0.382- 17 1.49 16 1.49 15 1.49 2 1.65
9 0.330 0.112 0.657- 5 1.49
10 0.212 0.239 0.482- 5 1.49
11 0.653 0.272 0.319- 6 1.48
12 0.683 0.356 0.547- 6 1.49
13 0.121 0.515 0.723- 7 1.50
14 0.334 0.557 0.840- 7 1.49
15 0.402 0.706 0.358- 8 1.49
16 0.624 0.684 0.268- 8 1.49
17 0.593 0.697 0.509- 8 1.49
18 0.298 0.707 0.590- 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)
0.466779720 0.237011610 0.485043410
0.526454740 0.480284540 0.385609190
0.325156200 0.364539770 0.676239960
0.318996680 0.612533060 0.588183510
0.329127270 0.235733640 0.574160490
0.587016930 0.336953160 0.434590020
0.270196810 0.514464820 0.712687520
0.536042290 0.645462810 0.381881870
0.329677460 0.112301740 0.656852930
0.212228090 0.239046040 0.481709490
0.652654010 0.271541010 0.318749490
0.683175790 0.356422380 0.547016600
0.120995650 0.514740010 0.723092020
0.334314830 0.556774960 0.840397610
0.401940860 0.705761270 0.357970650
0.623987650 0.684449190 0.268379500
0.593125690 0.697454560 0.508959070
0.298215460 0.707043400 0.589534640
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)
0.46677972 0.23701161 0.48504341
0.52645474 0.48028454 0.38560919
0.32515620 0.36453977 0.67623996
0.31899668 0.61253306 0.58818351
0.32912727 0.23573364 0.57416049
0.58701693 0.33695316 0.43459002
0.27019681 0.51446482 0.71268752
0.53604229 0.64546281 0.38188187
0.32967746 0.11230174 0.65685293
0.21222809 0.23904604 0.48170949
0.65265401 0.27154101 0.31874949
0.68317579 0.35642238 0.54701660
0.12099565 0.51474001 0.72309202
0.33431483 0.55677496 0.84039761
0.40194086 0.70576127 0.35797065
0.62398765 0.68444919 0.26837950
0.59312569 0.69745456 0.50895907
0.29821546 0.70704340 0.58953464
position of ions in cartesian coordinates (Angst):
4.66779720 2.37011610 4.85043410
5.26454740 4.80284540 3.85609190
3.25156200 3.64539770 6.76239960
3.18996680 6.12533060 5.88183510
3.29127270 2.35733640 5.74160490
5.87016930 3.36953160 4.34590020
2.70196810 5.14464820 7.12687520
5.36042290 6.45462810 3.81881870
3.29677460 1.12301740 6.56852930
2.12228090 2.39046040 4.81709490
6.52654010 2.71541010 3.18749490
6.83175790 3.56422380 5.47016600
1.20995650 5.14740010 7.23092020
3.34314830 5.56774960 8.40397610
4.01940860 7.05761270 3.57970650
6.23987650 6.84449190 2.68379500
5.93125690 6.97454560 5.08959070
2.98215460 7.07043400 5.89534640
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3670299E+03 (-0.1432077E+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 = 963.04586439
-Hartree energ DENC = -2756.85119532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96755347
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00186135
eigenvalues EBANDS = -271.85532356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.02985562 eV
energy without entropy = 367.03171697 energy(sigma->0) = 367.03047607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3640174E+03 (-0.3506721E+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 = 963.04586439
-Hartree energ DENC = -2756.85119532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96755347
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144955
eigenvalues EBANDS = -635.87600121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.01248886 eV
energy without entropy = 3.01103931 energy(sigma->0) = 3.01200568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9864379E+02 (-0.9832565E+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 = 963.04586439
-Hartree energ DENC = -2756.85119532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96755347
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02488385
eigenvalues EBANDS = -734.54322158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.63129721 eV
energy without entropy = -95.65618105 energy(sigma->0) = -95.63959182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4543513E+01 (-0.4533605E+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 = 963.04586439
-Hartree energ DENC = -2756.85119532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96755347
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02925215
eigenvalues EBANDS = -739.09110302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17481035 eV
energy without entropy = -100.20406250 energy(sigma->0) = -100.18456107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8870501E-01 (-0.8866857E-01)
number of electron 49.9999897 magnetization
augmentation part 2.6727692 magnetization
Broyden mixing:
rms(total) = 0.22232E+01 rms(broyden)= 0.22220E+01
rms(prec ) = 0.27341E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.04586439
-Hartree energ DENC = -2756.85119532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96755347
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02895442
eigenvalues EBANDS = -739.17951030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26351536 eV
energy without entropy = -100.29246978 energy(sigma->0) = -100.27316683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8592913E+01 (-0.3066164E+01)
number of electron 49.9999914 magnetization
augmentation part 2.1131216 magnetization
Broyden mixing:
rms(total) = 0.11634E+01 rms(broyden)= 0.11630E+01
rms(prec ) = 0.13004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1753
1.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.04586439
-Hartree energ DENC = -2860.05282148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67265541
PAW double counting = 3105.64972208 -3044.06535731
entropy T*S EENTRO = 0.02581153
eigenvalues EBANDS = -632.58162797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67060215 eV
energy without entropy = -91.69641368 energy(sigma->0) = -91.67920600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8464066E+00 (-0.1826432E+00)
number of electron 49.9999917 magnetization
augmentation part 2.0262004 magnetization
Broyden mixing:
rms(total) = 0.48283E+00 rms(broyden)= 0.48276E+00
rms(prec ) = 0.59275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
1.1382 1.4000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.04586439
-Hartree energ DENC = -2887.04695244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.78440267
PAW double counting = 4730.05241755 -4668.58759199
entropy T*S EENTRO = 0.02589072
eigenvalues EBANDS = -606.73337763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82419554 eV
energy without entropy = -90.85008626 energy(sigma->0) = -90.83282578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4029772E+00 (-0.5670546E-01)
number of electron 49.9999915 magnetization
augmentation part 2.0490643 magnetization
Broyden mixing:
rms(total) = 0.16816E+00 rms(broyden)= 0.16814E+00
rms(prec ) = 0.23472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4547
2.1743 1.0949 1.0949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.04586439
-Hartree energ DENC = -2902.62199301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.03746616
PAW double counting = 5448.32022068 -5386.86156112
entropy T*S EENTRO = 0.02593680
eigenvalues EBANDS = -592.00230346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42121836 eV
energy without entropy = -90.44715516 energy(sigma->0) = -90.42986396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9473069E-01 (-0.1321698E-01)
number of electron 49.9999916 magnetization
augmentation part 2.0533201 magnetization
Broyden mixing:
rms(total) = 0.46932E-01 rms(broyden)= 0.46902E-01
rms(prec ) = 0.95303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3926
2.2866 1.1543 1.1543 0.9753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.04586439
-Hartree energ DENC = -2918.34628282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02484500
PAW double counting = 5748.71395725 -5687.30958177
entropy T*S EENTRO = 0.02481340
eigenvalues EBANDS = -577.11525433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32648767 eV
energy without entropy = -90.35130108 energy(sigma->0) = -90.33475881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8960255E-02 (-0.3688644E-02)
number of electron 49.9999916 magnetization
augmentation part 2.0453283 magnetization
Broyden mixing:
rms(total) = 0.33882E-01 rms(broyden)= 0.33866E-01
rms(prec ) = 0.66752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3908
2.1923 1.7280 1.0768 1.0768 0.8800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.04586439
-Hartree energ DENC = -2924.92179168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31134828
PAW double counting = 5779.98924368 -5718.59838990
entropy T*S EENTRO = 0.02541472
eigenvalues EBANDS = -570.80436811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31752742 eV
energy without entropy = -90.34294214 energy(sigma->0) = -90.32599899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2233404E-02 (-0.7858812E-03)
number of electron 49.9999916 magnetization
augmentation part 2.0455612 magnetization
Broyden mixing:
rms(total) = 0.16909E-01 rms(broyden)= 0.16889E-01
rms(prec ) = 0.43176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.4545 2.4545 1.0782 1.0782 0.8739 0.8739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.04586439
-Hartree energ DENC = -2928.19733926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36601665
PAW double counting = 5747.91222322 -5686.49489673
entropy T*S EENTRO = 0.02607163
eigenvalues EBANDS = -567.61285192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31976082 eV
energy without entropy = -90.34583245 energy(sigma->0) = -90.32845137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.1771171E-02 (-0.3348312E-03)
number of electron 49.9999916 magnetization
augmentation part 2.0457382 magnetization
Broyden mixing:
rms(total) = 0.11341E-01 rms(broyden)= 0.11337E-01
rms(prec ) = 0.26163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5101
2.7375 2.6180 1.1710 1.1710 1.0199 0.9266 0.9266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.04586439
-Hartree energ DENC = -2931.70575092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46293613
PAW double counting = 5737.57345528 -5676.14255853
entropy T*S EENTRO = 0.02594366
eigenvalues EBANDS = -564.21657319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32153199 eV
energy without entropy = -90.34747565 energy(sigma->0) = -90.33017988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.4314675E-02 (-0.2906345E-03)
number of electron 49.9999916 magnetization
augmentation part 2.0468259 magnetization
Broyden mixing:
rms(total) = 0.84277E-02 rms(broyden)= 0.84223E-02
rms(prec ) = 0.16122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6497
3.4631 2.5285 2.2580 1.1251 1.1251 0.9314 0.8833 0.8833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.04586439
-Hartree energ DENC = -2933.48210937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47396538
PAW double counting = 5722.63840337 -5661.19532854
entropy T*S EENTRO = 0.02590876
eigenvalues EBANDS = -562.46770185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32584667 eV
energy without entropy = -90.35175543 energy(sigma->0) = -90.33448292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.4562927E-02 (-0.1133021E-03)
number of electron 49.9999916 magnetization
augmentation part 2.0449652 magnetization
Broyden mixing:
rms(total) = 0.44326E-02 rms(broyden)= 0.44299E-02
rms(prec ) = 0.82375E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7122
4.5173 2.5871 2.2773 1.0973 1.0973 1.0784 0.9348 0.9102 0.9102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.04586439
-Hartree energ DENC = -2935.01443323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50868437
PAW double counting = 5727.46280247 -5666.02198164
entropy T*S EENTRO = 0.02589685
eigenvalues EBANDS = -560.97239400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33040960 eV
energy without entropy = -90.35630645 energy(sigma->0) = -90.33904188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1905576E-02 (-0.2393958E-04)
number of electron 49.9999916 magnetization
augmentation part 2.0454062 magnetization
Broyden mixing:
rms(total) = 0.23485E-02 rms(broyden)= 0.23476E-02
rms(prec ) = 0.50083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7522
5.1728 2.6026 2.3762 1.2369 1.2369 0.9382 1.0700 1.0700 0.9090 0.9090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.04586439
-Hartree energ DENC = -2935.15030727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49823390
PAW double counting = 5722.38972704 -5660.94685668
entropy T*S EENTRO = 0.02591863
eigenvalues EBANDS = -560.83004639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33231517 eV
energy without entropy = -90.35823380 energy(sigma->0) = -90.34095472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1848853E-02 (-0.1691322E-04)
number of electron 49.9999916 magnetization
augmentation part 2.0456847 magnetization
Broyden mixing:
rms(total) = 0.14969E-02 rms(broyden)= 0.14962E-02
rms(prec ) = 0.29742E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8369
5.9054 2.7868 2.1372 2.1372 0.9184 0.9184 0.9236 1.1503 1.1503 1.0894
1.0894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.04586439
-Hartree energ DENC = -2935.24002265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49358132
PAW double counting = 5722.53544436 -5661.09277008
entropy T*S EENTRO = 0.02591646
eigenvalues EBANDS = -560.73732901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33416403 eV
energy without entropy = -90.36008048 energy(sigma->0) = -90.34280285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1059880E-02 (-0.8640008E-05)
number of electron 49.9999916 magnetization
augmentation part 2.0457065 magnetization
Broyden mixing:
rms(total) = 0.86369E-03 rms(broyden)= 0.86353E-03
rms(prec ) = 0.14939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0134
7.0622 3.6700 2.5694 2.3085 0.9125 0.9125 1.1066 1.1066 1.2029 1.2029
1.1858 0.9207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.04586439
-Hartree energ DENC = -2935.23455301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48808899
PAW double counting = 5722.35404815 -5660.91142216
entropy T*S EENTRO = 0.02593258
eigenvalues EBANDS = -560.73833405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33522391 eV
energy without entropy = -90.36115649 energy(sigma->0) = -90.34386810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.3836004E-03 (-0.5377677E-05)
number of electron 49.9999916 magnetization
augmentation part 2.0456223 magnetization
Broyden mixing:
rms(total) = 0.65627E-03 rms(broyden)= 0.65570E-03
rms(prec ) = 0.92575E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9085
7.0668 3.7034 2.5171 2.2655 1.4390 1.1079 1.1079 1.1057 1.1057 0.9126
0.9126 0.9193 0.6466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.04586439
-Hartree energ DENC = -2935.25076126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48836020
PAW double counting = 5723.99529459 -5662.55272394
entropy T*S EENTRO = 0.02592243
eigenvalues EBANDS = -560.72271511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33560751 eV
energy without entropy = -90.36152994 energy(sigma->0) = -90.34424832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.5640719E-04 (-0.5239175E-06)
number of electron 49.9999916 magnetization
augmentation part 2.0456377 magnetization
Broyden mixing:
rms(total) = 0.40015E-03 rms(broyden)= 0.40002E-03
rms(prec ) = 0.60682E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9886
7.4522 4.0813 2.5566 2.3133 1.6388 1.6388 0.9127 0.9127 1.0924 1.0924
1.1282 1.1282 0.9848 0.9084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.04586439
-Hartree energ DENC = -2935.24064813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48835139
PAW double counting = 5723.96539565 -5662.52280140
entropy T*S EENTRO = 0.02591668
eigenvalues EBANDS = -560.73289368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33566391 eV
energy without entropy = -90.36158060 energy(sigma->0) = -90.34430281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 478
total energy-change (2. order) :-0.9625854E-04 (-0.2327559E-05)
number of electron 49.9999916 magnetization
augmentation part 2.0456752 magnetization
Broyden mixing:
rms(total) = 0.69214E-03 rms(broyden)= 0.69174E-03
rms(prec ) = 0.90391E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9706
7.6087 4.3733 2.6004 2.2707 2.2707 1.4025 1.0796 1.0796 1.0265 1.0265
0.9125 0.9121 0.9121 1.0415 1.0415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.04586439
-Hartree energ DENC = -2935.22846409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48809722
PAW double counting = 5723.63111903 -5662.18838141
entropy T*S EENTRO = 0.02591873
eigenvalues EBANDS = -560.74506523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33576017 eV
energy without entropy = -90.36167890 energy(sigma->0) = -90.34439975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1718958E-04 (-0.4295879E-06)
number of electron 49.9999916 magnetization
augmentation part 2.0456537 magnetization
Broyden mixing:
rms(total) = 0.30448E-03 rms(broyden)= 0.30434E-03
rms(prec ) = 0.39636E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9698
7.7317 4.6166 2.6890 2.5119 2.3390 1.1424 1.1424 1.2405 1.2405 1.1059
1.1059 0.9123 0.9123 1.0225 0.9022 0.9022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.04586439
-Hartree energ DENC = -2935.23382279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48848159
PAW double counting = 5723.84359174 -5662.40095716
entropy T*S EENTRO = 0.02592260
eigenvalues EBANDS = -560.74000893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33577736 eV
energy without entropy = -90.36169996 energy(sigma->0) = -90.34441823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.9770614E-05 (-0.5662872E-06)
number of electron 49.9999916 magnetization
augmentation part 2.0456537 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.04586439
-Hartree energ DENC = -2935.23756933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48869472
PAW double counting = 5723.86762584 -5662.42510557
entropy T*S EENTRO = 0.02592186
eigenvalues EBANDS = -560.73637023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33578713 eV
energy without entropy = -90.36170899 energy(sigma->0) = -90.34442775
--------------------------------------------------------------------------------------------------------
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 -79.6595 2 -79.5420 3 -79.7054 4 -79.6429 5 -93.1499
6 -93.0102 7 -93.0128 8 -92.5749 9 -39.7366 10 -39.6993
11 -39.5592 12 -39.5783 13 -39.5014 14 -39.5031 15 -39.5141
16 -39.4482 17 -39.5747 18 -44.0705
E-fermi : -5.7049 XC(G=0): -2.6399 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2634 2.00000
2 -23.9747 2.00000
3 -23.6165 2.00000
4 -23.3050 2.00000
5 -14.0518 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.674 -16.754 -0.046 -0.019 0.009 0.058 0.024 -0.011
-16.754 20.558 0.059 0.024 -0.012 -0.075 -0.030 0.015
-0.046 0.059 -10.250 0.017 -0.041 12.662 -0.023 0.055
-0.019 0.024 0.017 -10.249 0.063 -0.023 12.660 -0.084
0.009 -0.012 -0.041 0.063 -10.330 0.055 -0.084 12.768
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0.024 -0.030 -0.023 12.660 -0.084 0.031 -15.557 0.113
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total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.162 0.065 -0.031 0.065 0.026 -0.013
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0.162 0.151 2.283 -0.035 0.082 0.291 -0.024 0.057
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-0.013 -0.006 0.057 -0.087 0.399 0.016 -0.024 0.073
------------------------ 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 -93.84747 1141.77705 -84.88581 -51.09417 -92.57220 -657.64053
Hartree 695.49274 1511.39900 728.33772 -35.29618 -56.63957 -471.94616
E(xc) -204.48353 -203.32359 -204.51334 -0.05431 -0.08301 -0.40665
Local -1195.31022 -3188.73444 -1239.87286 81.33170 146.35279 1116.03670
n-local 16.29510 16.25002 16.35187 -0.38831 -0.29938 0.25684
augment 8.12799 5.55373 8.16685 0.34276 0.15409 0.50887
Kinetic 763.43133 706.45519 766.34034 5.23177 2.97829 12.59697
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7609946 -3.0899892 -2.5421704 0.0732621 -0.1089874 -0.5939609
in kB -4.4236030 -4.9507107 -4.0730079 0.1173788 -0.1746172 -0.9516306
external PRESSURE = -4.4824405 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
-----------------------------------------------------------------------------------------------
-.458E+02 0.191E+03 0.600E+02 0.495E+02 -.210E+03 -.677E+02 -.376E+01 0.190E+02 0.769E+01 0.674E-03 -.980E-03 -.252E-03
-.355E+02 -.404E+02 0.135E+03 0.215E+02 0.372E+02 -.144E+03 0.140E+02 0.343E+01 0.927E+01 0.500E-04 -.113E-03 -.211E-03
0.376E+02 0.683E+02 -.161E+03 -.270E+02 -.730E+02 0.174E+03 -.106E+02 0.466E+01 -.130E+02 0.372E-03 -.524E-03 0.130E-03
0.443E+02 -.133E+03 0.282E+02 -.266E+02 0.112E+03 -.526E+02 -.177E+02 0.206E+02 0.245E+02 0.687E-03 0.401E-04 -.762E-03
0.113E+03 0.142E+03 -.734E+01 -.115E+03 -.144E+03 0.689E+01 0.237E+01 0.236E+01 0.509E+00 -.213E-03 -.155E-03 0.303E-03
-.167E+03 0.609E+02 0.347E+02 0.171E+03 -.613E+02 -.349E+02 -.366E+01 0.377E+00 0.231E+00 0.416E-03 0.346E-03 -.341E-03
0.101E+03 -.576E+02 -.147E+03 -.103E+03 0.596E+02 0.150E+03 0.174E+01 -.183E+01 -.244E+01 0.261E-03 -.619E-04 -.320E-03
-.467E+02 -.144E+03 0.547E+02 0.476E+02 0.148E+03 -.552E+02 -.106E+01 -.432E+01 0.500E+00 0.244E-04 -.206E-03 0.265E-04
0.906E+01 0.432E+02 -.262E+02 -.904E+01 -.459E+02 0.280E+02 -.234E-01 0.263E+01 -.178E+01 -.879E-06 -.116E-03 -.185E-05
0.451E+02 0.154E+02 0.271E+02 -.475E+02 -.154E+02 -.291E+02 0.246E+01 -.693E-01 0.197E+01 -.737E-04 -.661E-04 -.335E-04
-.324E+02 0.244E+02 0.375E+02 0.338E+02 -.258E+02 -.400E+02 -.141E+01 0.140E+01 0.251E+01 0.621E-04 -.102E-03 0.912E-05
-.454E+02 0.235E+01 -.283E+02 0.474E+02 -.191E+01 0.306E+02 -.202E+01 -.391E+00 -.236E+01 0.595E-04 -.648E-04 -.291E-04
0.494E+02 -.592E+01 -.164E+02 -.524E+02 0.589E+01 0.166E+02 0.311E+01 -.862E-02 -.210E+00 -.146E-03 -.314E-04 0.171E-04
-.840E+01 -.174E+02 -.473E+02 0.972E+01 0.182E+02 0.501E+02 -.138E+01 -.892E+00 -.270E+01 0.703E-04 0.465E-04 0.108E-03
0.253E+02 -.306E+02 0.242E+02 -.281E+02 0.318E+02 -.247E+02 0.282E+01 -.124E+01 0.494E+00 0.894E-04 0.688E-04 0.475E-04
-.263E+02 -.218E+02 0.331E+02 0.283E+02 0.226E+02 -.356E+02 -.182E+01 -.822E+00 0.238E+01 0.737E-05 0.967E-04 0.116E-04
-.282E+02 -.292E+02 -.236E+02 0.295E+02 0.303E+02 0.263E+02 -.118E+01 -.108E+01 -.268E+01 -.550E-04 0.593E-04 -.676E-04
0.280E+02 -.103E+03 -.240E+01 -.298E+02 0.111E+03 0.232E+01 0.167E+01 -.819E+01 0.119E+00 0.134E-03 -.208E-03 -.449E-04
-----------------------------------------------------------------------------------------------
0.164E+02 -.356E+02 -.250E+02 0.103E-12 -.853E-13 0.693E-13 -.164E+02 0.356E+02 0.250E+02 0.242E-02 -.197E-02 -.141E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66780 2.37012 4.85043 -0.032973 -0.011919 -0.006076
5.26455 4.80285 3.85609 -0.024520 0.234682 -0.043992
3.25156 3.64540 6.76240 -0.059896 -0.082286 -0.026212
3.18997 6.12533 5.88184 0.001486 -0.136642 0.050836
3.29127 2.35734 5.74160 0.000324 0.113820 0.053137
5.87017 3.36953 4.34590 0.106976 -0.050826 -0.041078
2.70197 5.14465 7.12688 -0.038786 0.121907 0.046996
5.36042 6.45463 3.81882 -0.137890 -0.134061 -0.034250
3.29677 1.12302 6.56853 -0.002327 -0.032333 0.005192
2.12228 2.39046 4.81709 -0.011451 0.013333 0.022516
6.52654 2.71541 3.18749 0.016955 -0.067953 -0.033475
6.83176 3.56422 5.47017 -0.010796 0.053274 0.007260
1.20996 5.14740 7.23092 0.078417 -0.039779 0.017594
3.34315 5.56775 8.40398 -0.053571 -0.055128 0.002563
4.01941 7.05761 3.57971 0.039112 -0.044996 -0.061677
6.23988 6.84449 2.68380 0.125479 0.011731 -0.063105
5.93126 6.97455 5.08959 0.069877 0.043480 0.060316
2.98215 7.07043 5.89535 -0.066417 0.063697 0.043456
-----------------------------------------------------------------------------------
total drift: 0.017927 -0.018060 0.017818
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3357871324 eV
energy without entropy= -90.3617089916 energy(sigma->0) = -90.34442775
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.973 0.005 4.215
2 1.233 2.976 0.005 4.214
3 1.234 2.979 0.005 4.217
4 1.243 2.954 0.010 4.207
5 0.671 0.957 0.307 1.935
6 0.671 0.962 0.312 1.945
7 0.673 0.959 0.300 1.932
8 0.686 0.974 0.202 1.862
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.06
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 158.446
User time (sec): 157.106
System time (sec): 1.340
Elapsed time (sec): 158.627
Maximum memory used (kb): 887304.
Average memory used (kb): N/A
Minor page faults: 171567
Major page faults: 0
Voluntary context switches: 3263