iterations/neb0_image07_iter250_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 08:10:31
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 0.477 0.219 0.500- 6 1.64 5 1.64
2 0.588 0.455 0.429- 8 1.64 6 1.64
3 0.313 0.352 0.669- 5 1.64 7 1.64
4 0.350 0.560 0.501- 8 1.64 7 1.65
5 0.336 0.213 0.584- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.614 0.295 0.455- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.291 0.513 0.648- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.496 0.591 0.431- 16 1.49 17 1.50 2 1.64 4 1.64
9 0.342 0.102 0.682- 5 1.48
10 0.225 0.194 0.486- 5 1.49
11 0.661 0.233 0.328- 6 1.49
12 0.717 0.284 0.562- 6 1.49
13 0.147 0.545 0.646- 7 1.48
14 0.365 0.581 0.757- 7 1.49
15 0.339 0.928 0.502- 18 0.75
16 0.470 0.636 0.292- 8 1.49
17 0.567 0.695 0.512- 8 1.50
18 0.311 0.877 0.549- 15 0.75
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)
0.476872330 0.218953340 0.499938020
0.588286680 0.455180950 0.428559180
0.313268290 0.351545440 0.668942680
0.350469790 0.559534510 0.500618150
0.335629330 0.212955320 0.583829940
0.614390880 0.295068730 0.454845600
0.291080070 0.513029820 0.647579950
0.496267030 0.590666040 0.431257360
0.342193770 0.101925510 0.681989020
0.225486440 0.193780110 0.485675350
0.660575800 0.233490340 0.327684160
0.717182730 0.284192950 0.562262630
0.146773900 0.545336810 0.645974520
0.364847440 0.580826320 0.757227850
0.338700480 0.928320780 0.502025080
0.469836490 0.635547810 0.291956060
0.567329280 0.695450680 0.511647720
0.310895120 0.876712370 0.549044450
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)
0.47687233 0.21895334 0.49993802
0.58828668 0.45518095 0.42855918
0.31326829 0.35154544 0.66894268
0.35046979 0.55953451 0.50061815
0.33562933 0.21295532 0.58382994
0.61439088 0.29506873 0.45484560
0.29108007 0.51302982 0.64757995
0.49626703 0.59066604 0.43125736
0.34219377 0.10192551 0.68198902
0.22548644 0.19378011 0.48567535
0.66057580 0.23349034 0.32768416
0.71718273 0.28419295 0.56226263
0.14677390 0.54533681 0.64597452
0.36484744 0.58082632 0.75722785
0.33870048 0.92832078 0.50202508
0.46983649 0.63554781 0.29195606
0.56732928 0.69545068 0.51164772
0.31089512 0.87671237 0.54904445
position of ions in cartesian coordinates (Angst):
4.76872330 2.18953340 4.99938020
5.88286680 4.55180950 4.28559180
3.13268290 3.51545440 6.68942680
3.50469790 5.59534510 5.00618150
3.35629330 2.12955320 5.83829940
6.14390880 2.95068730 4.54845600
2.91080070 5.13029820 6.47579950
4.96267030 5.90666040 4.31257360
3.42193770 1.01925510 6.81989020
2.25486440 1.93780110 4.85675350
6.60575800 2.33490340 3.27684160
7.17182730 2.84192950 5.62262630
1.46773900 5.45336810 6.45974520
3.64847440 5.80826320 7.57227850
3.38700480 9.28320780 5.02025080
4.69836490 6.35547810 2.91956060
5.67329280 6.95450680 5.11647720
3.10895120 8.76712370 5.49044450
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1344
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3718400E+03 (-0.1432569E+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 = 1097.48330496
-Hartree energ DENC = -2888.20484057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16477310
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00141950
eigenvalues EBANDS = -270.32942739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.84004759 eV
energy without entropy = 371.83862809 energy(sigma->0) = 371.83957442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3679554E+03 (-0.3561700E+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 = 1097.48330496
-Hartree energ DENC = -2888.20484057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16477310
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00867893
eigenvalues EBANDS = -638.29208463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.88464979 eV
energy without entropy = 3.87597085 energy(sigma->0) = 3.88175681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1004522E+03 (-0.1001201E+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 = 1097.48330496
-Hartree energ DENC = -2888.20484057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16477310
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01424846
eigenvalues EBANDS = -738.74986994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.56756600 eV
energy without entropy = -96.58181446 energy(sigma->0) = -96.57231548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4608729E+01 (-0.4597012E+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 = 1097.48330496
-Hartree energ DENC = -2888.20484057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16477310
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01580168
eigenvalues EBANDS = -743.36015232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.17629516 eV
energy without entropy = -101.19209684 energy(sigma->0) = -101.18156238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9151123E-01 (-0.9145935E-01)
number of electron 50.0000191 magnetization
augmentation part 2.7002319 magnetization
Broyden mixing:
rms(total) = 0.22733E+01 rms(broyden)= 0.22724E+01
rms(prec ) = 0.27754E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.48330496
-Hartree energ DENC = -2888.20484057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16477310
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01558291
eigenvalues EBANDS = -743.45144477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26780638 eV
energy without entropy = -101.28338929 energy(sigma->0) = -101.27300068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8656541E+01 (-0.3087016E+01)
number of electron 50.0000159 magnetization
augmentation part 2.1318383 magnetization
Broyden mixing:
rms(total) = 0.11897E+01 rms(broyden)= 0.11894E+01
rms(prec ) = 0.13215E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1923
1.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.48330496
-Hartree energ DENC = -2990.12883846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.98825854
PAW double counting = 3162.21467663 -3100.60769775
entropy T*S EENTRO = 0.01641575
eigenvalues EBANDS = -638.21253635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.61126547 eV
energy without entropy = -92.62768122 energy(sigma->0) = -92.61673739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8566410E+00 (-0.1721518E+00)
number of electron 50.0000156 magnetization
augmentation part 2.0455804 magnetization
Broyden mixing:
rms(total) = 0.48036E+00 rms(broyden)= 0.48030E+00
rms(prec ) = 0.58387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.1143 1.4435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.48330496
-Hartree energ DENC = -3016.70006039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.16445772
PAW double counting = 4886.10117524 -4824.62206094
entropy T*S EENTRO = 0.01480145
eigenvalues EBANDS = -612.83139370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.75462445 eV
energy without entropy = -91.76942590 energy(sigma->0) = -91.75955827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3746547E+00 (-0.5373381E-01)
number of electron 50.0000158 magnetization
augmentation part 2.0649440 magnetization
Broyden mixing:
rms(total) = 0.16245E+00 rms(broyden)= 0.16243E+00
rms(prec ) = 0.22159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
2.1965 1.1120 1.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.48330496
-Hartree energ DENC = -3032.32630242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45943497
PAW double counting = 5662.50460399 -5601.03751362
entropy T*S EENTRO = 0.01347063
eigenvalues EBANDS = -598.11211940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.37996970 eV
energy without entropy = -91.39344033 energy(sigma->0) = -91.38445991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8238365E-01 (-0.1307621E-01)
number of electron 50.0000158 magnetization
augmentation part 2.0666351 magnetization
Broyden mixing:
rms(total) = 0.42090E-01 rms(broyden)= 0.42070E-01
rms(prec ) = 0.85170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5814
2.4436 1.0950 1.0950 1.6918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.48330496
-Hartree energ DENC = -3048.12115758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46070144
PAW double counting = 5965.86896058 -5904.45640764
entropy T*S EENTRO = 0.01326082
eigenvalues EBANDS = -583.18139982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29758605 eV
energy without entropy = -91.31084687 energy(sigma->0) = -91.30200632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) : 0.9099733E-02 (-0.4244829E-02)
number of electron 50.0000157 magnetization
augmentation part 2.0564617 magnetization
Broyden mixing:
rms(total) = 0.29422E-01 rms(broyden)= 0.29411E-01
rms(prec ) = 0.52661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6525
2.4911 2.4911 0.9560 1.1622 1.1622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.48330496
-Hartree energ DENC = -3057.96723561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84287544
PAW double counting = 5977.64774463 -5916.24847554
entropy T*S EENTRO = 0.01360965
eigenvalues EBANDS = -573.69546103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28848631 eV
energy without entropy = -91.30209596 energy(sigma->0) = -91.29302286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4502439E-02 (-0.1265243E-02)
number of electron 50.0000157 magnetization
augmentation part 2.0636126 magnetization
Broyden mixing:
rms(total) = 0.14602E-01 rms(broyden)= 0.14593E-01
rms(prec ) = 0.29980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6507
2.7860 1.9169 1.9169 0.9594 1.1624 1.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.48330496
-Hartree energ DENC = -3059.38261983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75560737
PAW double counting = 5896.31552121 -5834.86948953
entropy T*S EENTRO = 0.01370283
eigenvalues EBANDS = -572.24416696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29298875 eV
energy without entropy = -91.30669159 energy(sigma->0) = -91.29755636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3073881E-02 (-0.2807427E-03)
number of electron 50.0000157 magnetization
augmentation part 2.0629945 magnetization
Broyden mixing:
rms(total) = 0.92069E-02 rms(broyden)= 0.92061E-02
rms(prec ) = 0.18119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7900
3.6614 2.5261 2.0863 1.1483 1.1483 0.9799 0.9799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.48330496
-Hartree energ DENC = -3062.42475014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86297796
PAW double counting = 5919.92425587 -5858.47844886
entropy T*S EENTRO = 0.01360901
eigenvalues EBANDS = -569.31216262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29606263 eV
energy without entropy = -91.30967164 energy(sigma->0) = -91.30059897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3555159E-02 (-0.1321617E-03)
number of electron 50.0000157 magnetization
augmentation part 2.0617457 magnetization
Broyden mixing:
rms(total) = 0.51471E-02 rms(broyden)= 0.51453E-02
rms(prec ) = 0.95620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7741
3.7523 2.2972 2.2972 0.9426 1.2263 1.2263 1.2253 1.2253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.48330496
-Hartree energ DENC = -3063.99935415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87002485
PAW double counting = 5913.59908392 -5852.15025695
entropy T*S EENTRO = 0.01365156
eigenvalues EBANDS = -567.75122319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29961779 eV
energy without entropy = -91.31326935 energy(sigma->0) = -91.30416831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 730
total energy-change (2. order) :-0.3967606E-02 (-0.1255926E-03)
number of electron 50.0000157 magnetization
augmentation part 2.0625395 magnetization
Broyden mixing:
rms(total) = 0.55374E-02 rms(broyden)= 0.55349E-02
rms(prec ) = 0.79228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8634
5.1948 2.5239 2.4150 1.4022 1.1058 1.1058 0.8968 1.0631 1.0631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.48330496
-Hartree energ DENC = -3064.48061508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86787612
PAW double counting = 5919.12952914 -5857.68205546
entropy T*S EENTRO = 0.01387787
eigenvalues EBANDS = -567.27065414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30358540 eV
energy without entropy = -91.31746327 energy(sigma->0) = -91.30821135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.8367044E-03 (-0.3848530E-04)
number of electron 50.0000157 magnetization
augmentation part 2.0612414 magnetization
Broyden mixing:
rms(total) = 0.40214E-02 rms(broyden)= 0.40202E-02
rms(prec ) = 0.56489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8579
5.7924 2.7420 2.1299 1.9999 1.1383 1.1383 0.9463 0.9463 0.8730 0.8730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.48330496
-Hartree energ DENC = -3064.79429523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87863860
PAW double counting = 5923.79983314 -5862.35554922
entropy T*S EENTRO = 0.01381530
eigenvalues EBANDS = -566.96532085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30442210 eV
energy without entropy = -91.31823740 energy(sigma->0) = -91.30902720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.8441076E-03 (-0.2229741E-04)
number of electron 50.0000157 magnetization
augmentation part 2.0614257 magnetization
Broyden mixing:
rms(total) = 0.13732E-02 rms(broyden)= 0.13711E-02
rms(prec ) = 0.24986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9874
6.7889 3.1474 2.5502 1.9593 1.1706 1.1706 1.2384 0.9668 0.9488 0.9600
0.9600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.48330496
-Hartree energ DENC = -3064.72691082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87002702
PAW double counting = 5919.88692457 -5858.44117906
entropy T*S EENTRO = 0.01376271
eigenvalues EBANDS = -567.02634678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30526621 eV
energy without entropy = -91.31902893 energy(sigma->0) = -91.30985378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.9515067E-03 (-0.1456360E-04)
number of electron 50.0000157 magnetization
augmentation part 2.0617024 magnetization
Broyden mixing:
rms(total) = 0.16717E-02 rms(broyden)= 0.16708E-02
rms(prec ) = 0.22140E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9832
7.1189 3.3782 2.5884 2.0851 1.6134 1.1491 1.1491 0.9702 0.9702 0.9485
0.9485 0.8788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.48330496
-Hartree energ DENC = -3064.70259221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86788025
PAW double counting = 5918.95094814 -5857.50434471
entropy T*S EENTRO = 0.01372886
eigenvalues EBANDS = -567.05029420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30621772 eV
energy without entropy = -91.31994657 energy(sigma->0) = -91.31079400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2546489E-03 (-0.2586969E-05)
number of electron 50.0000157 magnetization
augmentation part 2.0616356 magnetization
Broyden mixing:
rms(total) = 0.83234E-03 rms(broyden)= 0.83224E-03
rms(prec ) = 0.10768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0153
7.2245 3.8678 2.5532 2.5532 1.7970 1.0288 1.0288 1.1412 1.1412 1.0559
1.0559 0.9242 0.8274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.48330496
-Hartree energ DENC = -3064.66876669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86612170
PAW double counting = 5918.21676437 -5856.77000398
entropy T*S EENTRO = 0.01376024
eigenvalues EBANDS = -567.08280417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30647237 eV
energy without entropy = -91.32023261 energy(sigma->0) = -91.31105911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1251827E-03 (-0.3466721E-05)
number of electron 50.0000157 magnetization
augmentation part 2.0615621 magnetization
Broyden mixing:
rms(total) = 0.56167E-03 rms(broyden)= 0.56078E-03
rms(prec ) = 0.72195E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9845
7.4370 4.2464 2.5376 2.5376 1.8351 1.0418 1.0418 1.1531 1.1531 1.1305
0.9530 0.9530 0.8817 0.8817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.48330496
-Hartree energ DENC = -3064.64949754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86512541
PAW double counting = 5917.89626407 -5856.44936768
entropy T*S EENTRO = 0.01377794
eigenvalues EBANDS = -567.10135590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30659755 eV
energy without entropy = -91.32037549 energy(sigma->0) = -91.31119020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2286880E-04 (-0.2293896E-06)
number of electron 50.0000157 magnetization
augmentation part 2.0615416 magnetization
Broyden mixing:
rms(total) = 0.26473E-03 rms(broyden)= 0.26468E-03
rms(prec ) = 0.36194E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0076
7.7442 4.5888 2.7572 2.4676 1.9585 1.0529 1.0529 1.3619 1.1628 1.1628
1.0377 0.9558 0.8680 0.9713 0.9713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.48330496
-Hartree energ DENC = -3064.65729643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86569968
PAW double counting = 5918.22663995 -5856.77990650
entropy T*S EENTRO = 0.01376722
eigenvalues EBANDS = -567.09398050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30662042 eV
energy without entropy = -91.32038764 energy(sigma->0) = -91.31120949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.2554269E-04 (-0.3852193E-06)
number of electron 50.0000157 magnetization
augmentation part 2.0615165 magnetization
Broyden mixing:
rms(total) = 0.85153E-04 rms(broyden)= 0.84766E-04
rms(prec ) = 0.13165E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0268
7.9569 4.8228 2.8786 2.6568 2.0608 1.8689 1.0570 1.0570 1.1455 1.1455
1.0360 1.0360 0.9012 0.9012 0.9523 0.9523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.48330496
-Hartree energ DENC = -3064.66414110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86623958
PAW double counting = 5918.50584605 -5857.05926123
entropy T*S EENTRO = 0.01376253
eigenvalues EBANDS = -567.08754795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30664596 eV
energy without entropy = -91.32040850 energy(sigma->0) = -91.31123347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.9577335E-05 (-0.1152758E-06)
number of electron 50.0000157 magnetization
augmentation part 2.0615165 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.48330496
-Hartree energ DENC = -3064.66298835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86618829
PAW double counting = 5918.57172149 -5857.12519466
entropy T*S EENTRO = 0.01376282
eigenvalues EBANDS = -567.08860128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30665554 eV
energy without entropy = -91.32041836 energy(sigma->0) = -91.31124315
--------------------------------------------------------------------------------------------------------
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 -79.7272 2 -79.6968 3 -79.7252 4 -79.7190 5 -93.1279
6 -93.1394 7 -93.1653 8 -93.1301 9 -39.6437 10 -39.6789
11 -39.6397 12 -39.6209 13 -39.7852 14 -39.7699 15 -40.5537
16 -39.6757 17 -39.5988 18 -40.5408
E-fermi : -5.6954 XC(G=0): -2.5806 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3448 2.00000
2 -23.8068 2.00000
3 -23.7987 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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-16.772 20.581 0.043 0.024 -0.000 -0.054 -0.030 0.001
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-0.019 0.024 0.013 -10.255 0.062 -0.017 12.668 -0.083
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total augmentation occupancy for first ion, spin component: 1
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-0.000 -0.000 0.053 -0.084 0.425 0.015 -0.024 0.081
------------------------ 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 302.25881 1208.83904 -413.61662 -94.58214 -148.69484 -675.87449
Hartree 961.62454 1666.91098 436.12341 -67.13475 -94.54038 -440.25617
E(xc) -204.55971 -204.04803 -204.90770 -0.00954 -0.18431 -0.59571
Local -1839.57766 -3435.08755 -613.44703 161.23294 235.58259 1093.15130
n-local 15.07985 14.30021 15.33666 -0.23876 0.52927 1.01309
augment 7.47817 6.99846 7.98904 0.06073 0.17501 0.68403
Kinetic 747.67110 732.23654 761.88581 0.56368 7.33235 21.38368
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4918432 -2.3173011 -3.1033730 -0.1078474 0.1997000 -0.4942757
in kB -3.9923747 -3.7127273 -4.9721538 -0.1727906 0.3199548 -0.7919173
external PRESSURE = -4.2257519 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
-----------------------------------------------------------------------------------------------
-.406E+02 0.180E+03 0.539E+02 0.408E+02 -.194E+03 -.615E+02 -.235E+00 0.137E+02 0.764E+01 -.707E-05 -.353E-03 -.154E-03
-.177E+03 -.599E+02 0.974E+02 0.190E+03 0.643E+02 -.103E+03 -.131E+02 -.441E+01 0.560E+01 0.151E-03 0.123E-03 -.184E-03
0.941E+02 0.477E+02 -.198E+03 -.937E+02 -.522E+02 0.219E+03 -.428E+00 0.457E+01 -.208E+02 -.208E-03 0.545E-04 0.103E-03
0.130E+03 -.132E+03 0.800E+02 -.147E+03 0.134E+03 -.947E+02 0.170E+02 -.292E+01 0.149E+02 -.108E-03 0.190E-03 -.917E-04
0.105E+03 0.145E+03 -.231E+02 -.108E+03 -.148E+03 0.235E+02 0.252E+01 0.245E+01 -.345E+00 0.972E-04 -.159E-03 -.779E-04
-.167E+03 0.847E+02 0.403E+02 0.170E+03 -.863E+02 -.406E+02 -.295E+01 0.175E+01 0.257E+00 -.166E-03 0.200E-03 -.647E-04
0.103E+03 -.105E+03 -.126E+03 -.104E+03 0.107E+03 0.128E+03 0.124E+01 -.204E+01 -.205E+01 0.128E-04 0.193E-03 -.140E-04
-.591E+02 -.157E+03 0.839E+02 0.596E+02 0.160E+03 -.847E+02 -.314E+00 -.277E+01 0.785E+00 0.362E-04 -.166E-03 -.798E-05
0.685E+01 0.389E+02 -.347E+02 -.670E+01 -.413E+02 0.369E+02 -.143E+00 0.242E+01 -.213E+01 -.738E-05 -.590E-04 0.984E-05
0.434E+02 0.199E+02 0.275E+02 -.458E+02 -.203E+02 -.297E+02 0.235E+01 0.416E+00 0.210E+01 -.254E-05 -.136E-04 0.189E-05
-.275E+02 0.248E+02 0.418E+02 0.285E+02 -.261E+02 -.445E+02 -.989E+00 0.132E+01 0.274E+01 0.495E-05 -.156E-04 -.437E-04
-.443E+02 0.118E+02 -.278E+02 0.465E+02 -.120E+02 0.301E+02 -.218E+01 0.215E+00 -.227E+01 0.143E-04 0.131E-04 0.169E-04
0.501E+02 -.179E+02 -.114E+02 -.534E+02 0.187E+02 0.114E+02 0.317E+01 -.712E+00 0.561E-01 0.880E-05 0.388E-05 0.323E-04
-.104E+02 -.285E+02 -.466E+02 0.120E+02 0.300E+02 0.490E+02 -.159E+01 -.144E+01 -.237E+01 -.267E-05 0.447E-04 0.395E-04
0.419E-01 -.691E+01 0.168E+02 0.182E+01 0.103E+02 -.200E+02 -.187E+01 -.344E+01 0.316E+01 0.258E-04 -.309E-04 0.358E-04
0.228E+01 -.252E+02 0.489E+02 -.283E+01 0.262E+02 -.519E+02 0.577E+00 -.965E+00 0.299E+01 0.166E-04 0.260E-04 -.272E-04
-.294E+02 -.403E+02 -.150E+02 0.308E+02 0.423E+02 0.165E+02 -.147E+01 -.218E+01 -.166E+01 -.357E-04 0.271E-04 -.156E-04
0.164E+02 0.102E+02 -.138E+02 -.183E+02 -.136E+02 0.170E+02 0.187E+01 0.346E+01 -.316E+01 0.552E-04 0.260E-04 -.378E-05
-----------------------------------------------------------------------------------------------
-.351E+01 -.948E+01 -.546E+01 -.568E-13 0.906E-13 0.107E-13 0.349E+01 0.948E+01 0.545E+01 -.114E-03 0.104E-03 -.445E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.76872 2.18953 4.99938 -0.116380 -0.110964 0.054674
5.88287 4.55181 4.28559 0.048241 -0.040178 -0.021305
3.13268 3.51545 6.68943 -0.094520 0.088571 0.041239
3.50470 5.59535 5.00618 -0.114177 0.013128 0.189955
3.35629 2.12955 5.83830 0.111711 -0.087189 0.035668
6.14391 2.95069 4.54846 0.130526 0.167665 -0.079163
2.91080 5.13030 6.47580 0.076831 -0.026611 -0.167962
4.96267 5.90666 4.31257 0.138515 0.163644 -0.005628
3.42194 1.01926 6.81989 0.012587 0.056216 0.023660
2.25486 1.93780 4.85675 -0.021040 -0.000467 -0.012262
6.60576 2.33490 3.27684 0.001846 -0.007491 0.014278
7.17183 2.84193 5.62263 -0.042884 -0.049173 -0.006882
1.46774 5.45337 6.45975 -0.120157 0.007768 0.059959
3.64847 5.80826 7.57228 -0.001302 0.079629 0.038250
3.38700 9.28321 5.02025 -0.009282 -0.096846 -0.029200
4.69836 6.35548 2.91956 0.028243 -0.016045 0.027135
5.67329 6.95451 5.11648 -0.035221 -0.138659 -0.109500
3.10895 8.76712 5.49044 0.006464 -0.002999 -0.052915
-----------------------------------------------------------------------------------
total drift: -0.018388 -0.004570 -0.004128
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3066555381 eV
energy without entropy= -91.3204183617 energy(sigma->0) = -91.31124315
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.981 0.005 4.220
2 1.233 2.981 0.004 4.219
3 1.238 2.972 0.005 4.215
4 1.240 2.965 0.006 4.210
5 0.674 0.957 0.307 1.938
6 0.671 0.955 0.310 1.936
7 0.675 0.960 0.303 1.938
8 0.672 0.956 0.307 1.936
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.151
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.25 26.15
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 159.155
User time (sec): 158.299
System time (sec): 0.856
Elapsed time (sec): 159.308
Maximum memory used (kb): 895292.
Average memory used (kb): N/A
Minor page faults: 175087
Major page faults: 0
Voluntary context switches: 2422