iterations/neb0_image02_iter253_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 08:18:54
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 0.458 0.265 0.490- 6 1.63 5 1.64
2 0.532 0.492 0.366- 6 1.64 8 1.65
3 0.312 0.356 0.700- 5 1.64 7 1.65
4 0.258 0.609 0.607- 18 0.96 7 1.65
5 0.327 0.240 0.585- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.584 0.349 0.428- 11 1.49 12 1.49 1 1.63 2 1.64
7 0.244 0.502 0.732- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.562 0.654 0.356- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.345 0.110 0.654- 5 1.48
10 0.206 0.239 0.498- 5 1.49
11 0.642 0.268 0.318- 6 1.49
12 0.682 0.377 0.536- 6 1.49
13 0.097 0.486 0.749- 7 1.48
14 0.311 0.554 0.854- 7 1.49
15 0.437 0.721 0.311- 8 1.49
16 0.674 0.681 0.262- 8 1.49
17 0.601 0.708 0.491- 8 1.50
18 0.340 0.658 0.595- 4 0.96
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)
0.457981080 0.265472280 0.489917520
0.531955930 0.492451560 0.365921130
0.311560980 0.355605090 0.700239090
0.258279120 0.609014580 0.606586690
0.326724350 0.239925030 0.584551610
0.583627760 0.349407660 0.427813410
0.243588240 0.502422820 0.732295570
0.561706960 0.654267080 0.356493600
0.344992110 0.110104840 0.654134920
0.205547590 0.239181080 0.497825990
0.641728150 0.268320310 0.317793040
0.682185900 0.377297260 0.536063110
0.097096910 0.486403960 0.748669690
0.310990460 0.554371210 0.854409570
0.436686160 0.721019100 0.310637230
0.673835440 0.681260230 0.261867440
0.601182350 0.708056720 0.490986140
0.340416830 0.657937320 0.594852140
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)
0.45798108 0.26547228 0.48991752
0.53195593 0.49245156 0.36592113
0.31156098 0.35560509 0.70023909
0.25827912 0.60901458 0.60658669
0.32672435 0.23992503 0.58455161
0.58362776 0.34940766 0.42781341
0.24358824 0.50242282 0.73229557
0.56170696 0.65426708 0.35649360
0.34499211 0.11010484 0.65413492
0.20554759 0.23918108 0.49782599
0.64172815 0.26832031 0.31779304
0.68218590 0.37729726 0.53606311
0.09709691 0.48640396 0.74866969
0.31099046 0.55437121 0.85440957
0.43668616 0.72101910 0.31063723
0.67383544 0.68126023 0.26186744
0.60118235 0.70805672 0.49098614
0.34041683 0.65793732 0.59485214
position of ions in cartesian coordinates (Angst):
4.57981080 2.65472280 4.89917520
5.31955930 4.92451560 3.65921130
3.11560980 3.55605090 7.00239090
2.58279120 6.09014580 6.06586690
3.26724350 2.39925030 5.84551610
5.83627760 3.49407660 4.27813410
2.43588240 5.02422820 7.32295570
5.61706960 6.54267080 3.56493600
3.44992110 1.10104840 6.54134920
2.05547590 2.39181080 4.97825990
6.41728150 2.68320310 3.17793040
6.82185900 3.77297260 5.36063110
0.97096910 4.86403960 7.48669690
3.10990460 5.54371210 8.54409570
4.36686160 7.21019100 3.10637230
6.73835440 6.81260230 2.61867440
6.01182350 7.08056720 4.90986140
3.40416830 6.57937320 5.94852140
--------------------------------------------------------------------------------------------------------
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 1346
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3662845E+03 (-0.1429873E+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 = 836.02576535
-Hartree energ DENC = -2630.28069709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82204424
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00435486
eigenvalues EBANDS = -272.00306139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.28451424 eV
energy without entropy = 366.28886909 energy(sigma->0) = 366.28596586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3655413E+03 (-0.3549246E+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 = 836.02576535
-Hartree energ DENC = -2630.28069709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82204424
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00254499
eigenvalues EBANDS = -637.55128615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.74318932 eV
energy without entropy = 0.74064433 energy(sigma->0) = 0.74234099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.9633821E+02 (-0.9600993E+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 = 836.02576535
-Hartree energ DENC = -2630.28069709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82204424
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02200727
eigenvalues EBANDS = -733.90895776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59502001 eV
energy without entropy = -95.61702728 energy(sigma->0) = -95.60235577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4659334E+01 (-0.4649353E+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 = 836.02576535
-Hartree energ DENC = -2630.28069709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82204424
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02792550
eigenvalues EBANDS = -738.57420981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25435383 eV
energy without entropy = -100.28227933 energy(sigma->0) = -100.26366233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.9347751E-01 (-0.9344790E-01)
number of electron 50.0000016 magnetization
augmentation part 2.6730078 magnetization
Broyden mixing:
rms(total) = 0.22228E+01 rms(broyden)= 0.22218E+01
rms(prec ) = 0.27348E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.02576535
-Hartree energ DENC = -2630.28069709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82204424
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02762831
eigenvalues EBANDS = -738.66739013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34783134 eV
energy without entropy = -100.37545965 energy(sigma->0) = -100.35704078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8672695E+01 (-0.3100328E+01)
number of electron 50.0000014 magnetization
augmentation part 2.1099081 magnetization
Broyden mixing:
rms(total) = 0.11727E+01 rms(broyden)= 0.11723E+01
rms(prec ) = 0.13055E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1658
1.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.02576535
-Hartree energ DENC = -2733.53371264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61074646
PAW double counting = 3105.02845334 -3043.44580370
entropy T*S EENTRO = 0.02396157
eigenvalues EBANDS = -632.01969840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67513683 eV
energy without entropy = -91.69909840 energy(sigma->0) = -91.68312402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8217895E+00 (-0.1812111E+00)
number of electron 50.0000013 magnetization
augmentation part 2.0221267 magnetization
Broyden mixing:
rms(total) = 0.48472E+00 rms(broyden)= 0.48465E+00
rms(prec ) = 0.59073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2579
1.1418 1.3740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.02576535
-Hartree energ DENC = -2759.76551626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71069131
PAW double counting = 4736.48228241 -4675.00934548
entropy T*S EENTRO = 0.02201146
eigenvalues EBANDS = -606.95438730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85334732 eV
energy without entropy = -90.87535878 energy(sigma->0) = -90.86068447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3801628E+00 (-0.5531943E-01)
number of electron 50.0000013 magnetization
augmentation part 2.0452708 magnetization
Broyden mixing:
rms(total) = 0.16962E+00 rms(broyden)= 0.16961E+00
rms(prec ) = 0.22964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
2.1990 1.1002 1.1002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.02576535
-Hartree energ DENC = -2774.55775452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94504195
PAW double counting = 5445.10677800 -5383.63443959
entropy T*S EENTRO = 0.02159762
eigenvalues EBANDS = -593.01532448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47318448 eV
energy without entropy = -90.49478210 energy(sigma->0) = -90.48038368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8465805E-01 (-0.1346128E-01)
number of electron 50.0000013 magnetization
augmentation part 2.0487579 magnetization
Broyden mixing:
rms(total) = 0.42646E-01 rms(broyden)= 0.42623E-01
rms(prec ) = 0.83876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5431
2.4134 1.1061 1.1061 1.5470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.02576535
-Hartree energ DENC = -2790.47679393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98262089
PAW double counting = 5755.31713097 -5693.90015066
entropy T*S EENTRO = 0.02137991
eigenvalues EBANDS = -577.99363015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38852643 eV
energy without entropy = -90.40990633 energy(sigma->0) = -90.39565306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4393430E-02 (-0.4865580E-02)
number of electron 50.0000013 magnetization
augmentation part 2.0380183 magnetization
Broyden mixing:
rms(total) = 0.32861E-01 rms(broyden)= 0.32846E-01
rms(prec ) = 0.54190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
2.2503 2.2503 0.9202 1.1240 1.1240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.02576535
-Hartree energ DENC = -2799.28132572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36290594
PAW double counting = 5796.16913352 -5734.76746367
entropy T*S EENTRO = 0.02105464
eigenvalues EBANDS = -569.54935424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38413300 eV
energy without entropy = -90.40518764 energy(sigma->0) = -90.39115121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3852718E-02 (-0.7907984E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0413579 magnetization
Broyden mixing:
rms(total) = 0.11528E-01 rms(broyden)= 0.11525E-01
rms(prec ) = 0.30579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5420
2.6466 2.0791 1.0672 1.0672 1.1960 1.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.02576535
-Hartree energ DENC = -2799.65634942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28130724
PAW double counting = 5738.08321535 -5676.64646637
entropy T*S EENTRO = 0.02091193
eigenvalues EBANDS = -569.13152099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38798572 eV
energy without entropy = -90.40889765 energy(sigma->0) = -90.39495636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3016451E-02 (-0.6451114E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0449584 magnetization
Broyden mixing:
rms(total) = 0.13555E-01 rms(broyden)= 0.13548E-01
rms(prec ) = 0.23792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5149
2.6428 2.6428 1.1500 1.1500 0.9825 1.0180 1.0180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.02576535
-Hartree energ DENC = -2802.07839352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35603577
PAW double counting = 5739.19877871 -5677.75104031
entropy T*S EENTRO = 0.02063242
eigenvalues EBANDS = -566.79793178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39100217 eV
energy without entropy = -90.41163458 energy(sigma->0) = -90.39787964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.2576571E-02 (-0.1932482E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0427396 magnetization
Broyden mixing:
rms(total) = 0.81212E-02 rms(broyden)= 0.81189E-02
rms(prec ) = 0.14952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6348
3.3200 2.5094 2.0452 0.9352 1.0825 1.0825 1.0518 1.0518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.02576535
-Hartree energ DENC = -2803.14082410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35688456
PAW double counting = 5724.90412028 -5663.45452149
entropy T*S EENTRO = 0.02061275
eigenvalues EBANDS = -565.74076727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39357874 eV
energy without entropy = -90.41419148 energy(sigma->0) = -90.40044965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.3074496E-02 (-0.1301455E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0414465 magnetization
Broyden mixing:
rms(total) = 0.70758E-02 rms(broyden)= 0.70736E-02
rms(prec ) = 0.10271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6970
4.2301 2.4425 2.4425 1.1666 1.1666 1.0737 0.8957 0.9276 0.9276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.02576535
-Hartree energ DENC = -2804.62345535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39932241
PAW double counting = 5736.44622040 -5674.99658243
entropy T*S EENTRO = 0.02049223
eigenvalues EBANDS = -564.30356704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39665323 eV
energy without entropy = -90.41714546 energy(sigma->0) = -90.40348398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1792846E-02 (-0.3018961E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0407403 magnetization
Broyden mixing:
rms(total) = 0.53390E-02 rms(broyden)= 0.53383E-02
rms(prec ) = 0.75722E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7907
5.1983 2.6689 2.3822 1.5065 1.0546 1.0546 1.0905 1.0905 0.9304 0.9304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.02576535
-Hartree energ DENC = -2805.11073923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41035581
PAW double counting = 5737.52650975 -5676.07880195
entropy T*S EENTRO = 0.02041514
eigenvalues EBANDS = -563.82710214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39844608 eV
energy without entropy = -90.41886122 energy(sigma->0) = -90.40525113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1397897E-02 (-0.9947042E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0430301 magnetization
Broyden mixing:
rms(total) = 0.37864E-02 rms(broyden)= 0.37807E-02
rms(prec ) = 0.51840E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8367
5.9372 2.7957 2.5380 1.7881 1.0272 1.0272 1.1369 1.1369 0.9574 0.9574
0.9015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.02576535
-Hartree energ DENC = -2804.96350863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39045802
PAW double counting = 5730.12261508 -5668.67038017
entropy T*S EENTRO = 0.02040190
eigenvalues EBANDS = -563.96034672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39984398 eV
energy without entropy = -90.42024588 energy(sigma->0) = -90.40664461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.5961033E-03 (-0.1256394E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0427891 magnetization
Broyden mixing:
rms(total) = 0.26690E-02 rms(broyden)= 0.26688E-02
rms(prec ) = 0.33511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8137
6.1428 2.8796 2.3587 2.0900 1.0567 1.0567 1.1731 1.1731 0.9890 0.9890
0.9281 0.9281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.02576535
-Hartree energ DENC = -2805.03538450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39161167
PAW double counting = 5732.48271918 -5671.03192284
entropy T*S EENTRO = 0.02042912
eigenvalues EBANDS = -563.88880925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40044008 eV
energy without entropy = -90.42086920 energy(sigma->0) = -90.40724979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2876850E-03 (-0.9917958E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0424891 magnetization
Broyden mixing:
rms(total) = 0.79560E-03 rms(broyden)= 0.79345E-03
rms(prec ) = 0.11930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9400
7.0922 3.4883 2.4757 2.3039 1.5413 1.0744 1.0744 1.1760 1.1760 1.0109
1.0109 0.8981 0.8981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.02576535
-Hartree energ DENC = -2805.00622327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38915378
PAW double counting = 5733.69970693 -5672.24883077
entropy T*S EENTRO = 0.02041540
eigenvalues EBANDS = -563.91586637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40072776 eV
energy without entropy = -90.42114316 energy(sigma->0) = -90.40753290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 572
total energy-change (2. order) :-0.1920086E-03 (-0.2999065E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0421830 magnetization
Broyden mixing:
rms(total) = 0.53521E-03 rms(broyden)= 0.53446E-03
rms(prec ) = 0.72478E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9132
7.2259 3.9204 2.6013 2.2437 1.6662 1.0668 1.0668 1.0956 1.0956 1.0908
1.0908 0.9481 0.8522 0.8203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.02576535
-Hartree energ DENC = -2805.03397063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39104417
PAW double counting = 5735.87902955 -5674.42864297
entropy T*S EENTRO = 0.02039676
eigenvalues EBANDS = -563.88969319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40091977 eV
energy without entropy = -90.42131653 energy(sigma->0) = -90.40771869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3146789E-04 (-0.2753570E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0421780 magnetization
Broyden mixing:
rms(total) = 0.48314E-03 rms(broyden)= 0.48310E-03
rms(prec ) = 0.62394E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9586
7.4779 4.1583 2.4502 2.4502 1.6714 1.6714 1.0840 1.0840 1.2392 1.2392
1.0909 1.0909 0.9372 0.8672 0.8672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.02576535
-Hartree energ DENC = -2805.02551027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39056690
PAW double counting = 5735.56154874 -5674.11101417
entropy T*S EENTRO = 0.02040940
eigenvalues EBANDS = -563.89786839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40095124 eV
energy without entropy = -90.42136064 energy(sigma->0) = -90.40775438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.5083543E-04 (-0.1115710E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0422610 magnetization
Broyden mixing:
rms(total) = 0.39161E-03 rms(broyden)= 0.39137E-03
rms(prec ) = 0.50599E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9514
7.6434 4.4733 2.7726 2.7726 2.0764 1.5677 1.0738 1.0738 1.0764 1.0764
1.0888 1.0888 0.9075 0.8621 0.8346 0.8346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.02576535
-Hartree energ DENC = -2805.00419793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38976293
PAW double counting = 5734.20461887 -5672.75382465
entropy T*S EENTRO = 0.02042625
eigenvalues EBANDS = -563.91870410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40100208 eV
energy without entropy = -90.42142833 energy(sigma->0) = -90.40781083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5590375E-05 (-0.2904736E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0422610 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.02576535
-Hartree energ DENC = -2805.00663150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38999227
PAW double counting = 5734.25589211 -5672.80509711
entropy T*S EENTRO = 0.02041413
eigenvalues EBANDS = -563.91649409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40100767 eV
energy without entropy = -90.42142179 energy(sigma->0) = -90.40781238
--------------------------------------------------------------------------------------------------------
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 -79.7354 2 -79.7127 3 -79.6191 4 -79.6398 5 -93.1042
6 -93.1351 7 -92.9525 8 -92.8624 9 -39.6619 10 -39.6266
11 -39.6673 12 -39.6634 13 -39.5707 14 -39.6133 15 -39.8403
16 -39.7988 17 -39.8311 18 -44.0662
E-fermi : -5.8191 XC(G=0): -2.6748 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2231 2.00000
2 -24.0370 2.00000
3 -23.6831 2.00000
4 -23.3606 2.00000
5 -14.1294 2.00000
6 -13.3578 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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-16.775 20.584 0.037 0.020 -0.003 -0.047 -0.025 0.003
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-0.016 0.020 0.026 -10.271 0.070 -0.035 12.690 -0.093
0.002 -0.003 -0.048 0.070 -10.341 0.064 -0.093 12.784
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0.020 -0.025 -0.035 12.690 -0.093 0.047 -15.597 0.125
-0.002 0.003 0.064 -0.093 12.784 -0.086 0.125 -15.724
total augmentation occupancy for first ion, spin component: 1
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-0.003 -0.001 0.065 -0.096 0.398 0.019 -0.027 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 -2.06376 838.87006 -0.78260 12.09831 -168.95958 -604.35451
Hartree 738.59163 1292.71609 773.70969 -25.68316 -97.70713 -427.25376
E(xc) -204.18840 -203.59188 -204.37178 0.18252 -0.19130 -0.33954
Local -1312.70038 -2689.04774 -1365.00183 25.87806 257.83098 1016.08169
n-local 16.89164 16.57064 16.12374 0.23662 -0.21260 -0.29275
augment 7.01147 6.67167 8.04600 -0.72019 0.42702 0.61329
Kinetic 746.11029 727.52690 761.71067 -11.90644 8.70919 15.36685
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8144617 -2.7512022 -3.0330460 0.0857252 -0.1034238 -0.1787409
in kB -4.5092667 -4.4079138 -4.8594775 0.1373469 -0.1657032 -0.2863747
external PRESSURE = -4.5922193 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
-----------------------------------------------------------------------------------------------
-.359E+02 0.153E+03 0.533E+02 0.367E+02 -.165E+03 -.597E+02 -.835E+00 0.119E+02 0.640E+01 0.136E-04 -.945E-04 0.716E-03
-.124E+02 -.426E+02 0.124E+03 -.367E+01 0.386E+02 -.134E+03 0.161E+02 0.408E+01 0.106E+02 0.535E-03 0.208E-03 -.727E-04
0.169E+02 0.721E+02 -.162E+03 -.681E+01 -.777E+02 0.179E+03 -.100E+02 0.563E+01 -.166E+02 0.522E-04 -.705E-03 0.707E-03
0.108E+03 -.148E+03 0.509E+02 -.141E+03 0.149E+03 -.703E+02 0.326E+02 -.460E+00 0.195E+02 -.408E-03 0.751E-03 0.681E-04
0.915E+02 0.145E+03 0.472E+00 -.942E+02 -.148E+03 -.559E+00 0.274E+01 0.265E+01 0.867E-01 -.142E-02 -.523E-04 0.182E-02
-.155E+03 0.639E+02 0.310E+02 0.159E+03 -.647E+02 -.309E+02 -.386E+01 0.786E+00 -.104E+00 0.144E-02 0.662E-03 -.389E-03
0.850E+02 -.477E+02 -.140E+03 -.867E+02 0.495E+02 0.142E+03 0.172E+01 -.178E+01 -.226E+01 0.221E-03 -.341E-03 -.250E-03
-.474E+02 -.142E+03 0.448E+02 0.481E+02 0.145E+03 -.450E+02 -.592E+00 -.304E+01 0.207E+00 -.676E-05 0.279E-03 0.296E-04
0.231E+01 0.457E+02 -.218E+02 -.189E+01 -.486E+02 0.233E+02 -.388E+00 0.279E+01 -.151E+01 -.103E-03 -.870E-04 0.138E-03
0.439E+02 0.173E+02 0.261E+02 -.465E+02 -.173E+02 -.279E+02 0.256E+01 0.182E-01 0.184E+01 -.121E-03 -.563E-04 0.132E-03
-.292E+02 0.289E+02 0.350E+02 0.305E+02 -.306E+02 -.374E+02 -.125E+01 0.175E+01 0.238E+01 0.110E-03 -.744E-04 -.650E-04
-.437E+02 0.272E+00 -.274E+02 0.458E+02 0.285E+00 0.297E+02 -.208E+01 -.577E+00 -.229E+01 0.124E-03 -.193E-05 0.721E-04
0.486E+02 -.275E+00 -.183E+02 -.518E+02 -.832E-01 0.186E+02 0.318E+01 0.329E+00 -.345E+00 -.596E-04 -.288E-04 0.169E-04
-.963E+01 -.196E+02 -.446E+02 0.111E+02 0.207E+02 0.472E+02 -.142E+01 -.110E+01 -.260E+01 0.249E-04 0.278E-04 0.424E-04
0.235E+02 -.292E+02 0.215E+02 -.261E+02 0.306E+02 -.224E+02 0.264E+01 -.139E+01 0.978E+00 -.116E-05 0.884E-04 0.567E-05
-.311E+02 -.185E+02 0.274E+02 0.334E+02 0.191E+02 -.294E+02 -.235E+01 -.567E+00 0.197E+01 0.468E-05 0.696E-04 -.264E-04
-.204E+02 -.281E+02 -.250E+02 0.212E+02 0.292E+02 0.277E+02 -.849E+00 -.110E+01 -.268E+01 -.167E-04 0.862E-04 0.555E-04
-.659E+02 -.664E+02 0.856E+01 0.733E+02 0.710E+02 -.981E+01 -.714E+01 -.446E+01 0.124E+01 -.306E-03 -.664E-04 0.844E-04
-----------------------------------------------------------------------------------------------
-.308E+02 -.155E+02 -.167E+02 -.711E-13 -.284E-13 -.142E-13 0.308E+02 0.155E+02 0.167E+02 0.848E-04 0.665E-03 0.309E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57981 2.65472 4.89918 -0.039166 -0.034415 0.002875
5.31956 4.92452 3.65921 0.010727 0.000190 -0.007288
3.11561 3.55605 7.00239 0.040729 0.055720 -0.032120
2.58279 6.09015 6.06587 -0.278478 -0.160796 0.044150
3.26724 2.39925 5.84552 -0.037356 0.025345 0.001190
5.83628 3.49408 4.27813 0.011339 0.014757 -0.000276
2.43588 5.02423 7.32296 -0.031761 0.043103 -0.035605
5.61707 6.54267 3.56494 0.059346 0.012319 0.024779
3.44992 1.10105 6.54135 0.023831 -0.036529 0.006129
2.05548 2.39181 4.97826 0.013002 -0.002272 -0.016141
6.41728 2.68320 3.17793 0.005780 -0.011298 0.010729
6.82186 3.77297 5.36063 0.033862 -0.020041 0.016403
0.97097 4.86404 7.48670 -0.032483 -0.029597 0.034620
3.10990 5.54371 8.54410 0.008136 -0.019727 0.012177
4.36686 7.21019 3.10637 0.017880 0.019903 -0.002662
6.73835 6.81260 2.61867 -0.035381 0.013083 -0.031488
6.01182 7.08057 4.90986 -0.079658 -0.032284 -0.018718
3.40417 6.57937 5.94852 0.309651 0.162538 -0.008756
-----------------------------------------------------------------------------------
total drift: 0.006703 0.001347 -0.003575
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4010076671 eV
energy without entropy= -90.4214217924 energy(sigma->0) = -90.40781238
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.985 0.004 4.222
2 1.235 2.973 0.005 4.212
3 1.238 2.969 0.005 4.212
4 1.245 2.949 0.011 4.205
5 0.670 0.957 0.309 1.937
6 0.670 0.960 0.311 1.941
7 0.675 0.961 0.298 1.935
8 0.687 0.979 0.203 1.869
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
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 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
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): 158.707
User time (sec): 157.911
System time (sec): 0.796
Elapsed time (sec): 159.230
Maximum memory used (kb): 896348.
Average memory used (kb): N/A
Minor page faults: 149570
Major page faults: 0
Voluntary context switches: 5450