./iterations/neb0_image02_iter178_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 04:47:29
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 0.464 0.254 0.491- 6 1.64 5 1.64
2 0.529 0.486 0.370- 6 1.64 8 1.65
3 0.319 0.361 0.692- 5 1.65 7 1.65
4 0.267 0.615 0.602- 18 0.97 7 1.65
5 0.328 0.239 0.582- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.586 0.344 0.430- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.251 0.508 0.726- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.552 0.649 0.362- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.338 0.111 0.656- 5 1.49
10 0.209 0.242 0.492- 5 1.49
11 0.647 0.266 0.319- 6 1.49
12 0.684 0.373 0.538- 6 1.49
13 0.104 0.491 0.742- 7 1.49
14 0.318 0.557 0.850- 7 1.49
15 0.424 0.714 0.319- 8 1.49
16 0.660 0.681 0.265- 8 1.49
17 0.590 0.702 0.497- 8 1.50
18 0.341 0.678 0.599- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.463899220 0.253913100 0.490692430
0.528742490 0.486164130 0.369833930
0.319054380 0.361268820 0.692256000
0.267232860 0.614711990 0.602091390
0.328313390 0.239441610 0.582043830
0.585993320 0.344485610 0.429779730
0.250806680 0.507512460 0.726228740
0.551515570 0.649185890 0.361790620
0.337939670 0.110755840 0.656341300
0.209313880 0.241680490 0.491807660
0.646743010 0.266478250 0.318717130
0.684354390 0.373336360 0.538422620
0.103763040 0.491263650 0.741973580
0.317856280 0.556807350 0.850047500
0.424157400 0.714216140 0.318743660
0.659844310 0.681072220 0.264650330
0.590051320 0.701967480 0.496553250
0.340504900 0.678256520 0.599084460
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)
0.46389922 0.25391310 0.49069243
0.52874249 0.48616413 0.36983393
0.31905438 0.36126882 0.69225600
0.26723286 0.61471199 0.60209139
0.32831339 0.23944161 0.58204383
0.58599332 0.34448561 0.42977973
0.25080668 0.50751246 0.72622874
0.55151557 0.64918589 0.36179062
0.33793967 0.11075584 0.65634130
0.20931388 0.24168049 0.49180766
0.64674301 0.26647825 0.31871713
0.68435439 0.37333636 0.53842262
0.10376304 0.49126365 0.74197358
0.31785628 0.55680735 0.85004750
0.42415740 0.71421614 0.31874366
0.65984431 0.68107222 0.26465033
0.59005132 0.70196748 0.49655325
0.34050490 0.67825652 0.59908446
position of ions in cartesian coordinates (Angst):
4.63899220 2.53913100 4.90692430
5.28742490 4.86164130 3.69833930
3.19054380 3.61268820 6.92256000
2.67232860 6.14711990 6.02091390
3.28313390 2.39441610 5.82043830
5.85993320 3.44485610 4.29779730
2.50806680 5.07512460 7.26228740
5.51515570 6.49185890 3.61790620
3.37939670 1.10755840 6.56341300
2.09313880 2.41680490 4.91807660
6.46743010 2.66478250 3.18717130
6.84354390 3.73336360 5.38422620
1.03763040 4.91263650 7.41973580
3.17856280 5.56807350 8.50047500
4.24157400 7.14216140 3.18743660
6.59844310 6.81072220 2.64650330
5.90051320 7.01967480 4.96553250
3.40504900 6.78256520 5.99084460
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 4065 (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) : 0.3666054E+03 (-0.1429343E+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 = 858.10029242
-Hartree energ DENC = -2653.05428272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81012103
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00338540
eigenvalues EBANDS = -270.97897458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.60535953 eV
energy without entropy = 366.60197414 energy(sigma->0) = 366.60423107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3648238E+03 (-0.3535078E+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 = 858.10029242
-Hartree energ DENC = -2653.05428272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81012103
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00996118
eigenvalues EBANDS = -635.80933316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.78157674 eV
energy without entropy = 1.77161556 energy(sigma->0) = 1.77825634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9761791E+02 (-0.9728468E+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 = 858.10029242
-Hartree energ DENC = -2653.05428272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81012103
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02028891
eigenvalues EBANDS = -733.43756819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.83633056 eV
energy without entropy = -95.85661947 energy(sigma->0) = -95.84309353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4380022E+01 (-0.4370224E+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 = 858.10029242
-Hartree energ DENC = -2653.05428272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81012103
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02729115
eigenvalues EBANDS = -737.82459255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21635268 eV
energy without entropy = -100.24364383 energy(sigma->0) = -100.22544973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8435019E-01 (-0.8432337E-01)
number of electron 50.0000067 magnetization
augmentation part 2.6724892 magnetization
Broyden mixing:
rms(total) = 0.22191E+01 rms(broyden)= 0.22181E+01
rms(prec ) = 0.27306E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.10029242
-Hartree energ DENC = -2653.05428272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81012103
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02688884
eigenvalues EBANDS = -737.90854043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30070286 eV
energy without entropy = -100.32759171 energy(sigma->0) = -100.30966581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8632399E+01 (-0.3107404E+01)
number of electron 50.0000062 magnetization
augmentation part 2.1088983 magnetization
Broyden mixing:
rms(total) = 0.11694E+01 rms(broyden)= 0.11690E+01
rms(prec ) = 0.13022E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1640
1.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.10029242
-Hartree energ DENC = -2756.16768264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57672966
PAW double counting = 3100.51527795 -3038.92939767
entropy T*S EENTRO = 0.02321977
eigenvalues EBANDS = -631.42189481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66830414 eV
energy without entropy = -91.69152390 energy(sigma->0) = -91.67604406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8096407E+00 (-0.1835231E+00)
number of electron 50.0000060 magnetization
augmentation part 2.0211230 magnetization
Broyden mixing:
rms(total) = 0.48421E+00 rms(broyden)= 0.48414E+00
rms(prec ) = 0.59064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2561
1.1450 1.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.10029242
-Hartree energ DENC = -2782.25181816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65677139
PAW double counting = 4720.35061583 -4658.87213283
entropy T*S EENTRO = 0.02203377
eigenvalues EBANDS = -606.49957702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85866341 eV
energy without entropy = -90.88069718 energy(sigma->0) = -90.86600800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3797389E+00 (-0.5517302E-01)
number of electron 50.0000060 magnetization
augmentation part 2.0448991 magnetization
Broyden mixing:
rms(total) = 0.17003E+00 rms(broyden)= 0.17002E+00
rms(prec ) = 0.23114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
2.2030 1.0985 1.0985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.10029242
-Hartree energ DENC = -2796.99348187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.87870167
PAW double counting = 5421.40242419 -5359.92301669
entropy T*S EENTRO = 0.02151319
eigenvalues EBANDS = -592.60050860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47892449 eV
energy without entropy = -90.50043767 energy(sigma->0) = -90.48609555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8705793E-01 (-0.1372425E-01)
number of electron 50.0000060 magnetization
augmentation part 2.0481408 magnetization
Broyden mixing:
rms(total) = 0.43020E-01 rms(broyden)= 0.42997E-01
rms(prec ) = 0.85412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5315
2.3925 1.1044 1.1044 1.5247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.10029242
-Hartree energ DENC = -2813.11304996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92136364
PAW double counting = 5734.14399494 -5672.72094121
entropy T*S EENTRO = 0.02124853
eigenvalues EBANDS = -577.37992611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39186655 eV
energy without entropy = -90.41311509 energy(sigma->0) = -90.39894940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5461949E-02 (-0.4981012E-02)
number of electron 50.0000060 magnetization
augmentation part 2.0371791 magnetization
Broyden mixing:
rms(total) = 0.33061E-01 rms(broyden)= 0.33046E-01
rms(prec ) = 0.54992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5315
2.2492 2.2492 0.9183 1.1204 1.1204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.10029242
-Hartree energ DENC = -2822.00123217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29799397
PAW double counting = 5771.17115482 -5709.76303549
entropy T*S EENTRO = 0.02090937
eigenvalues EBANDS = -568.84763872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38640461 eV
energy without entropy = -90.40731398 energy(sigma->0) = -90.39337440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3491168E-02 (-0.7599695E-03)
number of electron 50.0000060 magnetization
augmentation part 2.0399660 magnetization
Broyden mixing:
rms(total) = 0.12765E-01 rms(broyden)= 0.12763E-01
rms(prec ) = 0.32042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5444
2.6646 1.9967 1.0748 1.0969 1.2166 1.2166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.10029242
-Hartree energ DENC = -2822.54687889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22661206
PAW double counting = 5716.32521320 -5654.88301608
entropy T*S EENTRO = 0.02095827
eigenvalues EBANDS = -568.26822795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38989577 eV
energy without entropy = -90.41085405 energy(sigma->0) = -90.39688186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3150058E-02 (-0.7315027E-03)
number of electron 50.0000060 magnetization
augmentation part 2.0441598 magnetization
Broyden mixing:
rms(total) = 0.13723E-01 rms(broyden)= 0.13713E-01
rms(prec ) = 0.24156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5144
2.6323 2.6323 0.9680 1.1376 1.1376 1.0465 1.0465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.10029242
-Hartree energ DENC = -2825.04555818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30118359
PAW double counting = 5716.04669563 -5654.59167713
entropy T*S EENTRO = 0.02076623
eigenvalues EBANDS = -565.85989959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39304583 eV
energy without entropy = -90.41381206 energy(sigma->0) = -90.39996791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2542106E-02 (-0.1977962E-03)
number of electron 50.0000060 magnetization
augmentation part 2.0422264 magnetization
Broyden mixing:
rms(total) = 0.81840E-02 rms(broyden)= 0.81819E-02
rms(prec ) = 0.15327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6398
3.3274 2.5361 2.0373 0.9296 1.0838 1.0838 1.0601 1.0601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.10029242
-Hartree energ DENC = -2826.02969987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29503349
PAW double counting = 5698.85057074 -5637.39367900
entropy T*S EENTRO = 0.02072182
eigenvalues EBANDS = -564.87397872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39558794 eV
energy without entropy = -90.41630975 energy(sigma->0) = -90.40249521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3164416E-02 (-0.1391372E-03)
number of electron 50.0000060 magnetization
augmentation part 2.0408544 magnetization
Broyden mixing:
rms(total) = 0.69181E-02 rms(broyden)= 0.69155E-02
rms(prec ) = 0.10286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6945
4.2669 2.4344 2.4344 1.1485 1.1485 1.0548 0.8836 0.9398 0.9398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.10029242
-Hartree energ DENC = -2827.55490188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33631922
PAW double counting = 5709.85185580 -5648.39531023
entropy T*S EENTRO = 0.02061641
eigenvalues EBANDS = -563.39277528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39875235 eV
energy without entropy = -90.41936876 energy(sigma->0) = -90.40562449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1904423E-02 (-0.3398836E-04)
number of electron 50.0000060 magnetization
augmentation part 2.0399987 magnetization
Broyden mixing:
rms(total) = 0.52831E-02 rms(broyden)= 0.52822E-02
rms(prec ) = 0.75936E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7735
5.1064 2.6669 2.3821 1.4407 1.0509 1.0509 1.0725 1.0725 0.9459 0.9459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.10029242
-Hartree energ DENC = -2828.06219299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34914116
PAW double counting = 5712.88145446 -5651.42705463
entropy T*S EENTRO = 0.02057229
eigenvalues EBANDS = -562.89802068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40065678 eV
energy without entropy = -90.42122906 energy(sigma->0) = -90.40751421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1485002E-02 (-0.1029754E-03)
number of electron 50.0000060 magnetization
augmentation part 2.0423674 magnetization
Broyden mixing:
rms(total) = 0.39481E-02 rms(broyden)= 0.39425E-02
rms(prec ) = 0.54298E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8323
5.8507 2.8104 2.5949 1.7536 1.0108 1.0108 1.1288 1.1288 1.0454 0.9593
0.8621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.10029242
-Hartree energ DENC = -2827.91752454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32911449
PAW double counting = 5705.58214746 -5644.12262311
entropy T*S EENTRO = 0.02058516
eigenvalues EBANDS = -563.02928485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40214178 eV
energy without entropy = -90.42272694 energy(sigma->0) = -90.40900350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.7198611E-03 (-0.1447842E-04)
number of electron 50.0000060 magnetization
augmentation part 2.0421157 magnetization
Broyden mixing:
rms(total) = 0.27898E-02 rms(broyden)= 0.27896E-02
rms(prec ) = 0.35037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8229
6.1815 2.8987 2.2548 2.2548 1.0333 1.0333 1.1621 1.1621 1.0166 1.0166
0.9307 0.9307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.10029242
-Hartree energ DENC = -2828.01199493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33092639
PAW double counting = 5708.24435222 -5646.78621107
entropy T*S EENTRO = 0.02059429
eigenvalues EBANDS = -562.93597216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40286164 eV
energy without entropy = -90.42345593 energy(sigma->0) = -90.40972640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2944165E-03 (-0.9478789E-05)
number of electron 50.0000060 magnetization
augmentation part 2.0418564 magnetization
Broyden mixing:
rms(total) = 0.92895E-03 rms(broyden)= 0.92736E-03
rms(prec ) = 0.13249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9364
7.0455 3.4951 2.4733 2.2869 1.5209 1.0518 1.0518 1.1870 1.1870 1.0410
1.0410 0.8959 0.8959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.10029242
-Hartree energ DENC = -2827.96382410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32744098
PAW double counting = 5708.95614905 -5647.49771101
entropy T*S EENTRO = 0.02057381
eigenvalues EBANDS = -562.98122839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40315606 eV
energy without entropy = -90.42372986 energy(sigma->0) = -90.41001399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1843856E-03 (-0.4091238E-05)
number of electron 50.0000060 magnetization
augmentation part 2.0413990 magnetization
Broyden mixing:
rms(total) = 0.74945E-03 rms(broyden)= 0.74854E-03
rms(prec ) = 0.96745E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9077
7.2265 3.8889 2.5995 2.2237 1.5793 1.0527 1.0527 1.1199 1.1199 1.1044
1.1044 0.9555 0.8712 0.8085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.10029242
-Hartree energ DENC = -2828.01047223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33043685
PAW double counting = 5711.43187318 -5649.97418223
entropy T*S EENTRO = 0.02055450
eigenvalues EBANDS = -562.93699412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40334044 eV
energy without entropy = -90.42389494 energy(sigma->0) = -90.41019194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2986751E-04 (-0.3311703E-06)
number of electron 50.0000060 magnetization
augmentation part 2.0414413 magnetization
Broyden mixing:
rms(total) = 0.55821E-03 rms(broyden)= 0.55816E-03
rms(prec ) = 0.71283E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9465
7.5244 4.0439 2.5255 2.1500 2.1500 1.0679 1.0679 1.2539 1.2539 1.2134
1.2134 1.0544 0.9314 0.8733 0.8733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.10029242
-Hartree energ DENC = -2827.99613371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32956544
PAW double counting = 5710.81819866 -5649.36031010
entropy T*S EENTRO = 0.02056750
eigenvalues EBANDS = -562.95070172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40337031 eV
energy without entropy = -90.42393781 energy(sigma->0) = -90.41022614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.5496645E-04 (-0.1079749E-05)
number of electron 50.0000060 magnetization
augmentation part 2.0415087 magnetization
Broyden mixing:
rms(total) = 0.35759E-03 rms(broyden)= 0.35738E-03
rms(prec ) = 0.46063E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9495
7.6665 4.3971 2.7372 2.7372 2.1861 1.5273 1.0588 1.0588 1.0483 1.0483
1.0878 1.0878 0.9044 0.9044 0.9005 0.8412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.10029242
-Hartree energ DENC = -2827.98100008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32923607
PAW double counting = 5709.70206662 -5648.24407331
entropy T*S EENTRO = 0.02058059
eigenvalues EBANDS = -562.96567879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40342528 eV
energy without entropy = -90.42400587 energy(sigma->0) = -90.41028547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.8477134E-05 (-0.3670961E-06)
number of electron 50.0000060 magnetization
augmentation part 2.0415087 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.10029242
-Hartree energ DENC = -2827.97597778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32898020
PAW double counting = 5709.49723414 -5648.03915344
entropy T*S EENTRO = 0.02057160
eigenvalues EBANDS = -562.97053210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40343375 eV
energy without entropy = -90.42400535 energy(sigma->0) = -90.41029095
--------------------------------------------------------------------------------------------------------
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 -79.6887 2 -79.6988 3 -79.6100 4 -79.6476 5 -93.1183
6 -93.1139 7 -92.9580 8 -92.8440 9 -39.6640 10 -39.6409
11 -39.6260 12 -39.6327 13 -39.5243 14 -39.6010 15 -39.7833
16 -39.7903 17 -39.8426 18 -43.9929
E-fermi : -5.7959 XC(G=0): -2.6677 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1979 2.00000
2 -24.0091 2.00000
3 -23.6616 2.00000
4 -23.3265 2.00000
5 -14.0788 2.00000
6 -13.3646 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.681 -16.763 -0.037 -0.014 0.006 0.047 0.018 -0.008
-16.763 20.570 0.047 0.018 -0.008 -0.060 -0.023 0.010
-0.037 0.047 -10.250 0.024 -0.045 12.661 -0.032 0.059
-0.014 0.018 0.024 -10.259 0.068 -0.032 12.674 -0.090
0.006 -0.008 -0.045 0.068 -10.333 0.059 -0.090 12.773
0.047 -0.060 12.661 -0.032 0.059 -15.559 0.043 -0.080
0.018 -0.023 -0.032 12.674 -0.090 0.043 -15.576 0.121
-0.008 0.010 0.059 -0.090 12.773 -0.080 0.121 -15.709
total augmentation occupancy for first ion, spin component: 1
3.020 0.578 0.129 0.050 -0.020 0.052 0.020 -0.008
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0.129 0.120 2.279 -0.046 0.089 0.284 -0.032 0.061
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-0.008 -0.004 0.061 -0.093 0.398 0.017 -0.026 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 -30.22979 920.72389 -32.39589 -8.46885 -148.37504 -597.12279
Hartree 723.13680 1349.51244 755.33825 -40.14733 -86.61680 -429.73318
E(xc) -204.15809 -203.42378 -204.32559 0.18029 -0.14349 -0.29518
Local -1273.31516 -2822.19501 -1316.32617 61.24785 228.19684 1014.35476
n-local 16.68152 16.66842 16.02290 0.23765 -0.46010 -0.28617
augment 7.27999 6.36175 8.12763 -0.78227 0.34609 0.44682
Kinetic 749.71013 721.56761 762.87472 -12.23330 6.93419 12.39401
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3615625 -3.2516253 -3.1510998 0.0340476 -0.1183085 -0.2417378
in kB -5.3858192 -5.2096803 -5.0486207 0.0545502 -0.1895512 -0.3873067
external PRESSURE = -5.2147067 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
-----------------------------------------------------------------------------------------------
-.430E+02 0.168E+03 0.501E+02 0.455E+02 -.183E+03 -.560E+02 -.253E+01 0.152E+02 0.590E+01 0.346E-04 -.325E-04 0.474E-03
-.150E+02 -.405E+02 0.128E+03 -.800E+00 0.359E+02 -.138E+03 0.158E+02 0.456E+01 0.104E+02 0.678E-03 0.314E-03 0.145E-04
0.162E+02 0.655E+02 -.159E+03 -.473E+01 -.698E+02 0.175E+03 -.115E+02 0.428E+01 -.152E+02 0.348E-04 -.565E-03 0.285E-03
0.104E+03 -.143E+03 0.517E+02 -.132E+03 0.138E+03 -.749E+02 0.283E+02 0.503E+01 0.232E+02 -.678E-03 0.591E-03 -.213E-03
0.100E+03 0.142E+03 -.244E+01 -.103E+03 -.145E+03 0.219E+01 0.264E+01 0.241E+01 0.289E+00 -.118E-02 -.227E-03 0.116E-02
-.159E+03 0.601E+02 0.320E+02 0.162E+03 -.609E+02 -.320E+02 -.377E+01 0.730E+00 0.141E-02 0.133E-02 0.343E-03 -.225E-03
0.869E+02 -.463E+02 -.141E+03 -.886E+02 0.482E+02 0.144E+03 0.171E+01 -.194E+01 -.228E+01 -.253E-04 0.366E-03 -.504E-03
-.448E+02 -.142E+03 0.475E+02 0.455E+02 0.146E+03 -.477E+02 -.680E+00 -.320E+01 0.170E+00 0.461E-04 0.526E-03 0.210E-04
0.542E+01 0.446E+02 -.233E+02 -.522E+01 -.473E+02 0.249E+02 -.206E+00 0.274E+01 -.159E+01 -.963E-04 -.953E-04 0.936E-04
0.440E+02 0.162E+02 0.266E+02 -.464E+02 -.161E+02 -.285E+02 0.249E+01 -.423E-01 0.190E+01 -.987E-04 -.530E-04 0.103E-03
-.302E+02 0.276E+02 0.355E+02 0.315E+02 -.293E+02 -.378E+02 -.129E+01 0.168E+01 0.239E+01 0.903E-04 -.596E-04 -.427E-04
-.441E+02 -.219E+00 -.273E+02 0.462E+02 0.806E+00 0.295E+02 -.206E+01 -.586E+00 -.228E+01 0.932E-04 -.508E-05 0.421E-04
0.488E+02 -.376E+00 -.181E+02 -.519E+02 0.154E-02 0.185E+02 0.315E+01 0.319E+00 -.329E+00 -.617E-04 0.831E-05 0.130E-06
-.947E+01 -.188E+02 -.452E+02 0.108E+02 0.198E+02 0.478E+02 -.140E+01 -.102E+01 -.262E+01 0.425E-05 0.601E-04 0.462E-04
0.240E+02 -.289E+02 0.222E+02 -.267E+02 0.302E+02 -.231E+02 0.267E+01 -.135E+01 0.909E+00 0.214E-04 0.799E-04 0.180E-04
-.304E+02 -.197E+02 0.283E+02 0.327E+02 0.204E+02 -.304E+02 -.227E+01 -.671E+00 0.204E+01 -.616E-05 0.740E-04 -.149E-04
-.214E+02 -.285E+02 -.248E+02 0.222E+02 0.296E+02 0.276E+02 -.829E+00 -.108E+01 -.271E+01 -.220E-04 0.712E-04 0.239E-04
-.569E+02 -.775E+02 0.178E-01 0.631E+02 0.830E+02 -.409E+00 -.615E+01 -.555E+01 0.463E+00 -.512E-03 -.316E-03 0.370E-04
-----------------------------------------------------------------------------------------------
-.241E+02 -.215E+02 -.206E+02 -.711E-14 0.000E+00 0.711E-14 0.241E+02 0.215E+02 0.206E+02 -.351E-03 0.108E-02 0.132E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63899 2.53913 4.90692 -0.054530 -0.016691 -0.007128
5.28742 4.86164 3.69834 0.010382 0.022183 -0.025096
3.19054 3.61269 6.92256 -0.036092 -0.032754 -0.081162
2.67233 6.14712 6.02091 0.024034 0.179125 -0.130477
3.28313 2.39442 5.82044 0.035470 0.065571 0.043023
5.85993 3.44486 4.29780 0.022583 -0.056839 0.013326
2.50807 5.07512 7.26229 -0.048155 -0.056403 0.120460
5.51516 6.49186 3.61791 -0.056393 0.000444 -0.009055
3.37940 1.10756 6.56341 -0.000236 0.042122 -0.016065
2.09314 2.41680 4.91808 0.043937 0.012972 0.037951
6.46743 2.66478 3.18717 0.000003 0.019132 0.021059
6.84354 3.73336 5.38423 -0.017121 0.002130 -0.028201
1.03763 4.91264 7.41974 0.047411 -0.054373 0.022328
3.17856 5.56807 8.50048 -0.028127 0.000195 -0.043815
4.24157 7.14216 3.18744 0.044553 -0.057210 0.013150
6.59844 6.81072 2.64650 0.024505 0.024875 -0.018155
5.90051 7.01967 4.96553 -0.019696 0.009315 0.015709
3.40505 6.78257 5.99084 0.007472 -0.103793 0.072149
-----------------------------------------------------------------------------------
total drift: 0.027178 -0.020164 0.009656
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4034337534 eV
energy without entropy= -90.4240053499 energy(sigma->0) = -90.41029095
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.979 0.005 4.218
2 1.234 2.973 0.005 4.212
3 1.237 2.969 0.005 4.211
4 1.243 2.951 0.010 4.204
5 0.670 0.954 0.305 1.929
6 0.670 0.958 0.309 1.937
7 0.674 0.960 0.300 1.935
8 0.687 0.979 0.203 1.869
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 158.997
User time (sec): 157.721
System time (sec): 1.276
Elapsed time (sec): 159.167
Maximum memory used (kb): 891092.
Average memory used (kb): N/A
Minor page faults: 148540
Major page faults: 0
Voluntary context switches: 3526