./iterations/neb0_image09_iter214_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 06:28:53
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 0.472 0.215 0.494- 6 1.64 5 1.65
2 0.570 0.452 0.403- 8 1.64 6 1.65
3 0.323 0.349 0.677- 5 1.65 7 1.65
4 0.375 0.579 0.543- 8 1.64 7 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 3 1.65 1 1.65
6 0.606 0.297 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.300 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.511 0.597 0.453- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.335 0.097 0.671- 5 1.48
10 0.218 0.212 0.487- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.705 0.300 0.556- 6 1.49
13 0.155 0.542 0.659- 7 1.49
14 0.357 0.568 0.798- 7 1.49
15 0.317 0.910 0.430- 18 0.75
16 0.474 0.674 0.331- 8 1.48
17 0.615 0.667 0.535- 8 1.49
18 0.284 0.857 0.470- 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)
0.472203750 0.215399360 0.493763680
0.569607780 0.451907390 0.402746800
0.322872690 0.349133210 0.676582870
0.375472490 0.578639650 0.543193200
0.333168420 0.215029810 0.581799130
0.605915360 0.296982650 0.444926190
0.299851220 0.512216320 0.673105890
0.511338680 0.597160650 0.452736320
0.334718370 0.096729660 0.671385250
0.218496230 0.211934850 0.486689980
0.659280480 0.229010470 0.324221580
0.705240570 0.299851870 0.556187990
0.154832580 0.542409960 0.659289970
0.357254300 0.568249450 0.798442320
0.317270380 0.910269820 0.429833300
0.474000130 0.673976660 0.331451540
0.615009070 0.666514400 0.534608980
0.283553620 0.857101780 0.470092650
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)
0.47220375 0.21539936 0.49376368
0.56960778 0.45190739 0.40274680
0.32287269 0.34913321 0.67658287
0.37547249 0.57863965 0.54319320
0.33316842 0.21502981 0.58179913
0.60591536 0.29698265 0.44492619
0.29985122 0.51221632 0.67310589
0.51133868 0.59716065 0.45273632
0.33471837 0.09672966 0.67138525
0.21849623 0.21193485 0.48668998
0.65928048 0.22901047 0.32422158
0.70524057 0.29985187 0.55618799
0.15483258 0.54240996 0.65928997
0.35725430 0.56824945 0.79844232
0.31727038 0.91026982 0.42983330
0.47400013 0.67397666 0.33145154
0.61500907 0.66651440 0.53460898
0.28355362 0.85710178 0.47009265
position of ions in cartesian coordinates (Angst):
4.72203750 2.15399360 4.93763680
5.69607780 4.51907390 4.02746800
3.22872690 3.49133210 6.76582870
3.75472490 5.78639650 5.43193200
3.33168420 2.15029810 5.81799130
6.05915360 2.96982650 4.44926190
2.99851220 5.12216320 6.73105890
5.11338680 5.97160650 4.52736320
3.34718370 0.96729660 6.71385250
2.18496230 2.11934850 4.86689980
6.59280480 2.29010470 3.24221580
7.05240570 2.99851870 5.56187990
1.54832580 5.42409960 6.59289970
3.57254300 5.68249450 7.98442320
3.17270380 9.10269820 4.29833300
4.74000130 6.73976660 3.31451540
6.15009070 6.66514400 5.34608980
2.83553620 8.57101780 4.70092650
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4064 (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) : 0.3740145E+03 (-0.1428079E+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 = 1066.38622693
-Hartree energ DENC = -2857.95576193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04370774
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01985469
eigenvalues EBANDS = -267.20435408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.01449135 eV
energy without entropy = 373.99463666 energy(sigma->0) = 374.00787312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707474E+03 (-0.3581112E+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 = 1066.38622693
-Hartree energ DENC = -2857.95576193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04370774
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00148764
eigenvalues EBANDS = -637.93334627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.26713211 eV
energy without entropy = 3.26564447 energy(sigma->0) = 3.26663623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000018E+03 (-0.9967195E+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 = 1066.38622693
-Hartree energ DENC = -2857.95576193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04370774
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01439950
eigenvalues EBANDS = -737.94803807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.73464784 eV
energy without entropy = -96.74904734 energy(sigma->0) = -96.73944767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4533080E+01 (-0.4522441E+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 = 1066.38622693
-Hartree energ DENC = -2857.95576193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04370774
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01788609
eigenvalues EBANDS = -742.48460426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26772743 eV
energy without entropy = -101.28561352 energy(sigma->0) = -101.27368946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8871761E-01 (-0.8867649E-01)
number of electron 49.9999947 magnetization
augmentation part 2.7013399 magnetization
Broyden mixing:
rms(total) = 0.22692E+01 rms(broyden)= 0.22683E+01
rms(prec ) = 0.27731E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.38622693
-Hartree energ DENC = -2857.95576193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04370774
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01753569
eigenvalues EBANDS = -742.57297147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35644504 eV
energy without entropy = -101.37398074 energy(sigma->0) = -101.36229027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8676751E+01 (-0.3099648E+01)
number of electron 49.9999954 magnetization
augmentation part 2.1318482 magnetization
Broyden mixing:
rms(total) = 0.11901E+01 rms(broyden)= 0.11898E+01
rms(prec ) = 0.13226E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1878
1.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.38622693
-Hartree energ DENC = -2959.98108839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88867486
PAW double counting = 3154.13154424 -3092.52366460
entropy T*S EENTRO = 0.01744762
eigenvalues EBANDS = -637.23398612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67969426 eV
energy without entropy = -92.69714188 energy(sigma->0) = -92.68551014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8693831E+00 (-0.1723469E+00)
number of electron 49.9999955 magnetization
augmentation part 2.0463858 magnetization
Broyden mixing:
rms(total) = 0.47938E+00 rms(broyden)= 0.47932E+00
rms(prec ) = 0.58311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
1.1127 1.4395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.38622693
-Hartree energ DENC = -2986.26436395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06824209
PAW double counting = 4865.56772669 -4804.08323558
entropy T*S EENTRO = 0.01528690
eigenvalues EBANDS = -612.13534539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81031111 eV
energy without entropy = -91.82559802 energy(sigma->0) = -91.81540675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3759059E+00 (-0.5444499E-01)
number of electron 49.9999955 magnetization
augmentation part 2.0650253 magnetization
Broyden mixing:
rms(total) = 0.16260E+00 rms(broyden)= 0.16259E+00
rms(prec ) = 0.22140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1945 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.38622693
-Hartree energ DENC = -3001.88856706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37572890
PAW double counting = 5634.15915114 -5572.68701153
entropy T*S EENTRO = 0.01397733
eigenvalues EBANDS = -597.42906209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43440520 eV
energy without entropy = -91.44838253 energy(sigma->0) = -91.43906431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8106479E-01 (-0.1314134E-01)
number of electron 49.9999955 magnetization
augmentation part 2.0672262 magnetization
Broyden mixing:
rms(total) = 0.42316E-01 rms(broyden)= 0.42295E-01
rms(prec ) = 0.85009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5785
2.4345 1.0961 1.0961 1.6872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.38622693
-Hartree energ DENC = -3017.59091815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37948014
PAW double counting = 5934.52717377 -5873.10779476
entropy T*S EENTRO = 0.01392635
eigenvalues EBANDS = -582.59658589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35334041 eV
energy without entropy = -91.36726676 energy(sigma->0) = -91.35798253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8217073E-02 (-0.4424354E-02)
number of electron 49.9999955 magnetization
augmentation part 2.0567037 magnetization
Broyden mixing:
rms(total) = 0.29895E-01 rms(broyden)= 0.29883E-01
rms(prec ) = 0.52701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6409
2.4729 2.4729 0.9461 1.1563 1.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.38622693
-Hartree energ DENC = -3027.41841159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76556688
PAW double counting = 5946.37000445 -5884.96573984
entropy T*S EENTRO = 0.01425572
eigenvalues EBANDS = -573.13217709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34512334 eV
energy without entropy = -91.35937906 energy(sigma->0) = -91.34987525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4384220E-02 (-0.1179591E-02)
number of electron 49.9999955 magnetization
augmentation part 2.0634146 magnetization
Broyden mixing:
rms(total) = 0.13163E-01 rms(broyden)= 0.13155E-01
rms(prec ) = 0.29095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6619
2.8082 1.9477 1.9477 0.9490 1.1592 1.1592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.38622693
-Hartree energ DENC = -3028.63896384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67776771
PAW double counting = 5869.00000421 -5807.55065113
entropy T*S EENTRO = 0.01420197
eigenvalues EBANDS = -571.87324462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34950756 eV
energy without entropy = -91.36370954 energy(sigma->0) = -91.35424155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3272257E-02 (-0.2953015E-03)
number of electron 49.9999955 magnetization
augmentation part 2.0643206 magnetization
Broyden mixing:
rms(total) = 0.11414E-01 rms(broyden)= 0.11413E-01
rms(prec ) = 0.19418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7577
3.4910 2.5346 2.0159 1.1472 1.1472 0.9839 0.9839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.38622693
-Hartree energ DENC = -3031.60798901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77226454
PAW double counting = 5883.71685322 -5822.26266064
entropy T*S EENTRO = 0.01415338
eigenvalues EBANDS = -569.00677944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35277982 eV
energy without entropy = -91.36693320 energy(sigma->0) = -91.35749761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 719
total energy-change (2. order) :-0.3479205E-02 (-0.1401895E-03)
number of electron 49.9999955 magnetization
augmentation part 2.0618979 magnetization
Broyden mixing:
rms(total) = 0.40775E-02 rms(broyden)= 0.40743E-02
rms(prec ) = 0.86889E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8394
4.3875 2.5524 2.1568 1.2964 0.9492 1.0487 1.1621 1.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.38622693
-Hartree energ DENC = -3033.16997691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78780764
PAW double counting = 5884.84577308 -5823.39288040
entropy T*S EENTRO = 0.01420515
eigenvalues EBANDS = -567.46256571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35625902 eV
energy without entropy = -91.37046417 energy(sigma->0) = -91.36099407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3022842E-02 (-0.5477000E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0612302 magnetization
Broyden mixing:
rms(total) = 0.37178E-02 rms(broyden)= 0.37159E-02
rms(prec ) = 0.59317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9091
5.4351 2.6766 2.2748 1.5140 0.9271 1.1073 1.1073 1.0700 1.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.38622693
-Hartree energ DENC = -3033.80644069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79586309
PAW double counting = 5890.82047154 -5829.36884327
entropy T*S EENTRO = 0.01424073
eigenvalues EBANDS = -566.83595139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35928186 eV
energy without entropy = -91.37352260 energy(sigma->0) = -91.36402878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1712894E-02 (-0.1477277E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0609726 magnetization
Broyden mixing:
rms(total) = 0.32258E-02 rms(broyden)= 0.32255E-02
rms(prec ) = 0.45896E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0137
6.3735 2.8887 2.3912 2.0167 1.1787 1.1787 0.9546 0.9546 1.1001 1.1001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.38622693
-Hartree energ DENC = -3033.98776206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79773029
PAW double counting = 5891.24708892 -5829.79676310
entropy T*S EENTRO = 0.01422168
eigenvalues EBANDS = -566.65688861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36099476 eV
energy without entropy = -91.37521644 energy(sigma->0) = -91.36573532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1341132E-02 (-0.3370329E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0622585 magnetization
Broyden mixing:
rms(total) = 0.20247E-02 rms(broyden)= 0.20225E-02
rms(prec ) = 0.27630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0314
6.8885 3.2525 2.5540 1.9794 1.1610 1.1610 1.2564 0.9488 0.9488 1.0975
1.0975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.38622693
-Hartree energ DENC = -3033.84910816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78370627
PAW double counting = 5884.94756315 -5823.49449278
entropy T*S EENTRO = 0.01420047
eigenvalues EBANDS = -566.78558297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36233589 eV
energy without entropy = -91.37653637 energy(sigma->0) = -91.36706938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3502271E-03 (-0.8035911E-05)
number of electron 49.9999955 magnetization
augmentation part 2.0620405 magnetization
Broyden mixing:
rms(total) = 0.11628E-02 rms(broyden)= 0.11621E-02
rms(prec ) = 0.15437E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0245
7.0438 3.5351 2.6436 2.2239 1.7410 1.1215 1.1215 1.1155 1.1155 0.9221
0.9221 0.7881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.38622693
-Hartree energ DENC = -3033.88553468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78593534
PAW double counting = 5886.64151615 -5825.18927915
entropy T*S EENTRO = 0.01422487
eigenvalues EBANDS = -566.75092677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36268612 eV
energy without entropy = -91.37691099 energy(sigma->0) = -91.36742774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2276867E-03 (-0.3791747E-05)
number of electron 49.9999955 magnetization
augmentation part 2.0619646 magnetization
Broyden mixing:
rms(total) = 0.10750E-02 rms(broyden)= 0.10749E-02
rms(prec ) = 0.13346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0384
7.2993 4.1431 2.6681 2.4194 1.8623 1.1643 1.1643 1.0803 1.0803 0.9171
0.9016 0.8997 0.8997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.38622693
-Hartree energ DENC = -3033.84480047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78413111
PAW double counting = 5885.89378023 -5824.44125417
entropy T*S EENTRO = 0.01422459
eigenvalues EBANDS = -566.79037324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36291380 eV
energy without entropy = -91.37713840 energy(sigma->0) = -91.36765534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5361763E-04 (-0.8417423E-06)
number of electron 49.9999955 magnetization
augmentation part 2.0618315 magnetization
Broyden mixing:
rms(total) = 0.47623E-03 rms(broyden)= 0.47607E-03
rms(prec ) = 0.61729E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0357
7.5535 4.2973 2.7621 2.3837 1.8001 1.0251 1.0251 1.1802 1.1802 1.1564
1.1564 0.9649 1.0074 1.0074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.38622693
-Hartree energ DENC = -3033.84841417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78460001
PAW double counting = 5886.59755939 -5825.14530056
entropy T*S EENTRO = 0.01421960
eigenvalues EBANDS = -566.78700983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36296742 eV
energy without entropy = -91.37718702 energy(sigma->0) = -91.36770729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.3621882E-04 (-0.1607380E-05)
number of electron 49.9999955 magnetization
augmentation part 2.0619079 magnetization
Broyden mixing:
rms(total) = 0.49280E-03 rms(broyden)= 0.49224E-03
rms(prec ) = 0.63207E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0103
7.7716 4.5922 2.6258 2.6258 1.8279 1.5344 0.9785 0.9785 1.1577 1.1577
1.1314 1.1314 0.9377 0.9377 0.7655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.38622693
-Hartree energ DENC = -3033.84297264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78432192
PAW double counting = 5886.68146505 -5825.22917018
entropy T*S EENTRO = 0.01421249
eigenvalues EBANDS = -566.79223840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36300364 eV
energy without entropy = -91.37721613 energy(sigma->0) = -91.36774114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9972562E-05 (-0.3009219E-06)
number of electron 49.9999955 magnetization
augmentation part 2.0619079 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.38622693
-Hartree energ DENC = -3033.84877292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78469785
PAW double counting = 5886.98921827 -5825.53708706
entropy T*S EENTRO = 0.01421554
eigenvalues EBANDS = -566.78666343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36301361 eV
energy without entropy = -91.37722916 energy(sigma->0) = -91.36775213
--------------------------------------------------------------------------------------------------------
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 -79.7038 2 -79.6966 3 -79.7391 4 -79.7490 5 -93.1538
6 -93.1372 7 -93.1870 8 -93.1381 9 -39.6876 10 -39.6635
11 -39.6808 12 -39.6341 13 -39.7154 14 -39.7150 15 -40.4446
16 -39.6617 17 -39.6562 18 -40.4470
E-fermi : -5.7152 XC(G=0): -2.5991 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3191 2.00000
2 -23.7963 2.00000
3 -23.7934 2.00000
4 -23.2483 2.00000
5 -14.2993 2.00000
6 -13.1071 2.00000
7 -13.0193 2.00000
8 -11.0744 2.00000
9 -10.2714 2.00000
10 -9.6521 2.00000
11 -9.3836 2.00000
12 -9.1827 2.00000
13 -9.1438 2.00000
14 -9.0516 2.00000
15 -8.8014 2.00000
16 -8.5095 2.00000
17 -8.1290 2.00000
18 -7.6764 2.00000
19 -7.6292 2.00000
20 -7.1779 2.00000
21 -6.9803 2.00000
22 -6.8619 2.00000
23 -6.2172 2.00222
24 -6.1759 2.00533
25 -5.8780 1.98712
26 0.1748 0.00000
27 0.3956 0.00000
28 0.5191 0.00000
29 0.5740 0.00000
30 0.7446 0.00000
31 1.2959 0.00000
32 1.4054 0.00000
33 1.4972 0.00000
34 1.5830 0.00000
35 1.7803 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3195 2.00000
2 -23.7968 2.00000
3 -23.7938 2.00000
4 -23.2488 2.00000
5 -14.2996 2.00000
6 -13.1076 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
13.683 -16.766 -0.039 -0.019 0.002 0.049 0.024 -0.002
-16.766 20.573 0.050 0.024 -0.002 -0.063 -0.030 0.003
-0.039 0.050 -10.249 0.013 -0.037 12.661 -0.017 0.050
-0.019 0.024 0.013 -10.255 0.064 -0.017 12.668 -0.086
0.002 -0.002 -0.037 0.064 -10.350 0.050 -0.086 12.795
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0.024 -0.030 -0.017 12.668 -0.086 0.023 -15.569 0.116
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total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.136 0.063 -0.006 0.055 0.026 -0.003
0.576 0.140 0.126 0.061 -0.006 0.025 0.012 -0.001
0.136 0.126 2.260 -0.029 0.074 0.276 -0.018 0.051
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-0.003 -0.001 0.051 -0.087 0.415 0.014 -0.025 0.078
------------------------ 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 118.14364 1225.55522 -277.31474 -36.01447 -38.45716 -736.17841
Hartree 817.66227 1675.73673 540.45509 -32.66047 -24.64933 -475.08146
E(xc) -204.54483 -203.95712 -204.77560 0.04942 -0.09813 -0.67132
Local -1514.81272 -3459.13771 -852.00034 70.89340 59.39511 1185.34439
n-local 14.85289 14.08349 15.18728 -0.36977 0.43011 1.02934
augment 7.63286 6.96947 7.94729 -0.00268 0.04449 0.80215
Kinetic 750.42123 730.35218 759.84009 -1.91645 3.28610 24.58645
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1116079 -2.8646824 -3.1278772 -0.0210170 -0.0488030 -0.1688504
in kB -4.9853476 -4.5897292 -5.0114139 -0.0336730 -0.0781911 -0.2705283
external PRESSURE = -4.8621636 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
-----------------------------------------------------------------------------------------------
-.345E+02 0.183E+03 0.579E+02 0.352E+02 -.199E+03 -.656E+02 -.807E+00 0.159E+02 0.769E+01 -.961E-05 0.106E-02 0.636E-03
-.127E+03 -.444E+02 0.163E+03 0.131E+03 0.460E+02 -.181E+03 -.426E+01 -.169E+01 0.184E+02 0.195E-03 0.506E-03 -.607E-03
0.819E+02 0.576E+02 -.189E+03 -.794E+02 -.632E+02 0.208E+03 -.259E+01 0.573E+01 -.192E+02 -.400E-04 0.963E-04 0.103E-02
0.880E+02 -.157E+03 0.152E+02 -.100E+03 0.166E+03 -.232E+02 0.120E+02 -.945E+01 0.798E+01 0.617E-04 0.147E-03 0.537E-04
0.113E+03 0.139E+03 -.174E+02 -.116E+03 -.141E+03 0.173E+02 0.268E+01 0.232E+01 0.257E-01 -.197E-02 0.773E-03 0.196E-02
-.166E+03 0.801E+02 0.405E+02 0.169E+03 -.813E+02 -.404E+02 -.330E+01 0.126E+01 -.963E-01 0.163E-02 0.212E-02 -.895E-03
0.107E+03 -.910E+02 -.131E+03 -.108E+03 0.928E+02 0.134E+03 0.169E+01 -.181E+01 -.220E+01 0.337E-03 -.652E-03 -.749E-04
-.764E+02 -.155E+03 0.583E+02 0.779E+02 0.158E+03 -.591E+02 -.150E+01 -.296E+01 0.709E+00 -.409E-04 -.755E-03 -.783E-04
0.907E+01 0.410E+02 -.308E+02 -.904E+01 -.436E+02 0.328E+02 -.373E-01 0.257E+01 -.194E+01 -.134E-03 -.803E-04 0.175E-03
0.452E+02 0.153E+02 0.269E+02 -.476E+02 -.154E+02 -.289E+02 0.243E+01 0.749E-01 0.202E+01 -.184E-03 0.311E-04 0.612E-04
-.291E+02 0.258E+02 0.397E+02 0.303E+02 -.273E+02 -.423E+02 -.115E+01 0.147E+01 0.262E+01 0.148E-03 0.543E-04 -.185E-03
-.454E+02 0.859E+01 -.282E+02 0.475E+02 -.855E+01 0.306E+02 -.210E+01 -.586E-01 -.234E+01 0.134E-03 0.139E-03 0.625E-04
0.506E+02 -.167E+02 -.872E+01 -.537E+02 0.173E+02 0.843E+01 0.310E+01 -.650E+00 0.302E+00 -.190E-04 -.322E-04 0.717E-04
-.623E+01 -.238E+02 -.486E+02 0.745E+01 0.250E+02 0.513E+02 -.123E+01 -.120E+01 -.268E+01 0.281E-04 0.515E-05 0.463E-04
0.345E+00 -.132E+02 0.204E+02 0.201E+01 0.169E+02 -.232E+02 -.230E+01 -.361E+01 0.276E+01 0.411E-04 -.464E-04 0.251E-04
0.320E+01 -.322E+02 0.428E+02 -.399E+01 0.338E+02 -.454E+02 0.824E+00 -.167E+01 0.264E+01 0.350E-04 -.289E-05 -.518E-04
-.390E+02 -.329E+02 -.184E+02 0.411E+02 0.344E+02 0.201E+02 -.218E+01 -.147E+01 -.172E+01 -.465E-04 -.378E-04 0.999E-05
0.215E+02 0.676E+01 -.446E+01 -.239E+02 -.105E+02 0.728E+01 0.231E+01 0.365E+01 -.274E+01 0.535E-04 -.362E-04 0.666E-04
-----------------------------------------------------------------------------------------------
-.360E+01 -.846E+01 -.122E+02 0.639E-13 -.746E-13 0.391E-13 0.357E+01 0.844E+01 0.122E+02 0.222E-03 0.329E-02 0.231E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72204 2.15399 4.93764 -0.079891 -0.008919 0.050014
5.69608 4.51907 4.02747 -0.010733 -0.072536 0.033598
3.22873 3.49133 6.76583 -0.012857 0.099752 0.023184
3.75472 5.78640 5.43193 -0.045397 -0.016696 0.036283
3.33168 2.15030 5.81799 0.065560 -0.032187 -0.051326
6.05915 2.96983 4.44926 0.038932 0.055709 -0.032324
2.99851 5.12216 6.73106 0.021354 -0.014036 -0.032425
5.11339 5.97161 4.52736 0.022580 0.031785 -0.034963
3.34718 0.96730 6.71385 0.000283 0.008633 0.009295
2.18496 2.11935 4.86690 0.003826 -0.006318 0.011625
6.59280 2.29010 3.24222 -0.006390 -0.002498 0.012574
7.05241 2.99852 5.56188 -0.010670 -0.020166 -0.005771
1.54833 5.42410 6.59290 0.011737 -0.012311 0.012288
3.57254 5.68249 7.98442 -0.013458 -0.026592 -0.003341
3.17270 9.10270 4.29833 0.057543 0.105317 -0.083437
4.74000 6.73977 3.31452 0.028510 0.013649 0.005097
6.15009 6.66514 5.34609 -0.007737 -0.015256 -0.021233
2.83554 8.57102 4.70093 -0.063191 -0.087330 0.070863
-----------------------------------------------------------------------------------
total drift: -0.027181 -0.015957 0.012599
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3630136139 eV
energy without entropy= -91.3772291557 energy(sigma->0) = -91.36775213
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.976 0.005 4.216
2 1.236 2.973 0.005 4.214
3 1.237 2.970 0.005 4.212
4 1.235 2.977 0.005 4.216
5 0.672 0.954 0.304 1.931
6 0.671 0.955 0.306 1.933
7 0.673 0.954 0.304 1.931
8 0.672 0.956 0.307 1.935
9 0.152 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 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 155.095
User time (sec): 154.315
System time (sec): 0.780
Elapsed time (sec): 155.603
Maximum memory used (kb): 891656.
Average memory used (kb): N/A
Minor page faults: 143980
Major page faults: 0
Voluntary context switches: 4087