iterations/neb0_image07_iter117_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:56:15
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 0.470 0.226 0.491- 6 1.64 5 1.64
2 0.568 0.465 0.407- 6 1.63 8 1.64
3 0.322 0.353 0.678- 7 1.64 5 1.65
4 0.368 0.578 0.538- 7 1.64 8 1.65
5 0.331 0.222 0.579- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.603 0.311 0.447- 11 1.47 12 1.48 2 1.63 1 1.64
7 0.298 0.515 0.672- 13 1.48 14 1.48 4 1.64 3 1.64
8 0.504 0.609 0.450- 16 1.49 17 1.50 2 1.64 4 1.65
9 0.329 0.099 0.662- 5 1.49
10 0.214 0.226 0.485- 5 1.49
11 0.657 0.246 0.326- 6 1.47
12 0.700 0.315 0.560- 6 1.48
13 0.152 0.542 0.664- 7 1.48
14 0.357 0.573 0.795- 7 1.48
15 0.349 0.833 0.436- 18 0.76
16 0.478 0.679 0.321- 8 1.49
17 0.598 0.691 0.533- 8 1.50
18 0.312 0.788 0.485- 15 0.76
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)
0.470141360 0.225703650 0.491343640
0.568145490 0.465077810 0.407117130
0.322470310 0.352714610 0.678480750
0.367938230 0.578355830 0.538070520
0.330749120 0.222181450 0.578548470
0.603477230 0.310634080 0.447300950
0.297645310 0.515158090 0.672471910
0.503816970 0.609133540 0.450233200
0.328509760 0.099041500 0.662430910
0.214458890 0.225963820 0.484961990
0.656891600 0.246468010 0.325824340
0.700089550 0.315497980 0.559739520
0.152210720 0.541905450 0.664223460
0.357426710 0.573492440 0.795105810
0.348568010 0.833280100 0.436300620
0.477954070 0.679041570 0.320976100
0.597888180 0.690620120 0.533209080
0.311704610 0.788247880 0.484719560
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)
0.47014136 0.22570365 0.49134364
0.56814549 0.46507781 0.40711713
0.32247031 0.35271461 0.67848075
0.36793823 0.57835583 0.53807052
0.33074912 0.22218145 0.57854847
0.60347723 0.31063408 0.44730095
0.29764531 0.51515809 0.67247191
0.50381697 0.60913354 0.45023320
0.32850976 0.09904150 0.66243091
0.21445889 0.22596382 0.48496199
0.65689160 0.24646801 0.32582434
0.70008955 0.31549798 0.55973952
0.15221072 0.54190545 0.66422346
0.35742671 0.57349244 0.79510581
0.34856801 0.83328010 0.43630062
0.47795407 0.67904157 0.32097610
0.59788818 0.69062012 0.53320908
0.31170461 0.78824788 0.48471956
position of ions in cartesian coordinates (Angst):
4.70141360 2.25703650 4.91343640
5.68145490 4.65077810 4.07117130
3.22470310 3.52714610 6.78480750
3.67938230 5.78355830 5.38070520
3.30749120 2.22181450 5.78548470
6.03477230 3.10634080 4.47300950
2.97645310 5.15158090 6.72471910
5.03816970 6.09133540 4.50233200
3.28509760 0.99041500 6.62430910
2.14458890 2.25963820 4.84961990
6.56891600 2.46468010 3.25824340
7.00089550 3.15497980 5.59739520
1.52210720 5.41905450 6.64223460
3.57426710 5.73492440 7.95105810
3.48568010 8.33280100 4.36300620
4.77954070 6.79041570 3.20976100
5.97888180 6.90620120 5.33209080
3.11704610 7.88247880 4.84719560
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1345
Maximum index for augmentation-charges 4057 (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) : 0.3771108E+03 (-0.1428247E+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 = 1111.94469438
-Hartree energ DENC = -2901.79719070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.32185908
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00453279
eigenvalues EBANDS = -266.07885230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.11079567 eV
energy without entropy = 377.11532846 energy(sigma->0) = 377.11230660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3729866E+03 (-0.3594481E+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 = 1111.94469438
-Hartree energ DENC = -2901.79719070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.32185908
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00529332
eigenvalues EBANDS = -639.07530051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.12417356 eV
energy without entropy = 4.11888024 energy(sigma->0) = 4.12240912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1004516E+03 (-0.1001199E+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 = 1111.94469438
-Hartree energ DENC = -2901.79719070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.32185908
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01543139
eigenvalues EBANDS = -739.53706316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.32745101 eV
energy without entropy = -96.34288240 energy(sigma->0) = -96.33259481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4700393E+01 (-0.4688230E+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 = 1111.94469438
-Hartree energ DENC = -2901.79719070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.32185908
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01948500
eigenvalues EBANDS = -744.24150978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.02784401 eV
energy without entropy = -101.04732902 energy(sigma->0) = -101.03433901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9394549E-01 (-0.9390597E-01)
number of electron 50.0000039 magnetization
augmentation part 2.7018527 magnetization
Broyden mixing:
rms(total) = 0.22754E+01 rms(broyden)= 0.22745E+01
rms(prec ) = 0.27765E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.94469438
-Hartree energ DENC = -2901.79719070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.32185908
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01912923
eigenvalues EBANDS = -744.33509949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.12178950 eV
energy without entropy = -101.14091873 energy(sigma->0) = -101.12816591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8639629E+01 (-0.3069352E+01)
number of electron 50.0000032 magnetization
augmentation part 2.1369076 magnetization
Broyden mixing:
rms(total) = 0.11910E+01 rms(broyden)= 0.11907E+01
rms(prec ) = 0.13230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1967
1.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.94469438
-Hartree energ DENC = -3003.83109623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.11159435
PAW double counting = 3166.77460997 -3105.17184356
entropy T*S EENTRO = 0.02057627
eigenvalues EBANDS = -638.96584732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.48216095 eV
energy without entropy = -92.50273721 energy(sigma->0) = -92.48901970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8663868E+00 (-0.1679252E+00)
number of electron 50.0000032 magnetization
augmentation part 2.0485379 magnetization
Broyden mixing:
rms(total) = 0.48076E+00 rms(broyden)= 0.48069E+00
rms(prec ) = 0.58504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
1.1161 1.4409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.94469438
-Hartree energ DENC = -3030.85320326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.29649357
PAW double counting = 4905.60754240 -4844.14127351
entropy T*S EENTRO = 0.01767289
eigenvalues EBANDS = -613.12285180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.61577413 eV
energy without entropy = -91.63344702 energy(sigma->0) = -91.62166510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3792459E+00 (-0.5479756E-01)
number of electron 50.0000033 magnetization
augmentation part 2.0675308 magnetization
Broyden mixing:
rms(total) = 0.16332E+00 rms(broyden)= 0.16331E+00
rms(prec ) = 0.22302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.1917 1.1123 1.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.94469438
-Hartree energ DENC = -3046.60228159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.58566224
PAW double counting = 5676.57032112 -5615.11551928
entropy T*S EENTRO = 0.01544423
eigenvalues EBANDS = -598.27000056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23652825 eV
energy without entropy = -91.25197249 energy(sigma->0) = -91.24167633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8347542E-01 (-0.1326285E-01)
number of electron 50.0000033 magnetization
augmentation part 2.0701811 magnetization
Broyden mixing:
rms(total) = 0.42271E-01 rms(broyden)= 0.42250E-01
rms(prec ) = 0.86050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5967
2.4667 1.0999 1.0999 1.7202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.94469438
-Hartree energ DENC = -3062.48809992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58152115
PAW double counting = 5981.30717144 -5919.90552956
entropy T*S EENTRO = 0.01516380
eigenvalues EBANDS = -583.24312533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15305284 eV
energy without entropy = -91.16821664 energy(sigma->0) = -91.15810744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.9240609E-02 (-0.4854264E-02)
number of electron 50.0000032 magnetization
augmentation part 2.0591629 magnetization
Broyden mixing:
rms(total) = 0.31337E-01 rms(broyden)= 0.31324E-01
rms(prec ) = 0.53765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6510
2.4934 2.4934 0.9477 1.1602 1.1602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.94469438
-Hartree energ DENC = -3072.91421763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99159556
PAW double counting = 5997.54731813 -5936.16169969
entropy T*S EENTRO = 0.01533358
eigenvalues EBANDS = -573.20198775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14381223 eV
energy without entropy = -91.15914581 energy(sigma->0) = -91.14892342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4936248E-02 (-0.1492065E-02)
number of electron 50.0000032 magnetization
augmentation part 2.0671644 magnetization
Broyden mixing:
rms(total) = 0.15716E-01 rms(broyden)= 0.15706E-01
rms(prec ) = 0.30438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6650
2.8229 2.1507 1.7965 0.9303 1.1449 1.1449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.94469438
-Hartree energ DENC = -3073.87428186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87735932
PAW double counting = 5906.16020599 -5844.72419263
entropy T*S EENTRO = 0.01525491
eigenvalues EBANDS = -572.18293979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14874848 eV
energy without entropy = -91.16400338 energy(sigma->0) = -91.15383345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2766277E-02 (-0.3209618E-03)
number of electron 50.0000032 magnetization
augmentation part 2.0684059 magnetization
Broyden mixing:
rms(total) = 0.14497E-01 rms(broyden)= 0.14496E-01
rms(prec ) = 0.22357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7899
3.6129 2.6519 1.8934 0.9709 1.0861 1.1570 1.1570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.94469438
-Hartree energ DENC = -3076.69866326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96856118
PAW double counting = 5924.83425654 -5863.39429868
entropy T*S EENTRO = 0.01522492
eigenvalues EBANDS = -569.45644103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15151475 eV
energy without entropy = -91.16673967 energy(sigma->0) = -91.15658973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.4037627E-02 (-0.3501627E-03)
number of electron 50.0000032 magnetization
augmentation part 2.0632298 magnetization
Broyden mixing:
rms(total) = 0.63922E-02 rms(broyden)= 0.63837E-02
rms(prec ) = 0.10318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8253
4.3425 2.5166 2.3004 1.2148 0.9985 0.9985 1.1157 1.1157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.94469438
-Hartree energ DENC = -3078.65249695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00613964
PAW double counting = 5935.72896571 -5874.29584165
entropy T*S EENTRO = 0.01523656
eigenvalues EBANDS = -567.53740128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15555238 eV
energy without entropy = -91.17078894 energy(sigma->0) = -91.16063124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2388028E-02 (-0.4789874E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0632517 magnetization
Broyden mixing:
rms(total) = 0.55750E-02 rms(broyden)= 0.55745E-02
rms(prec ) = 0.77854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9732
5.6312 2.6267 2.6267 1.5782 0.9147 1.0974 1.0974 1.0934 1.0934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.94469438
-Hartree energ DENC = -3079.24270955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01889559
PAW double counting = 5942.39939454 -5880.96592025
entropy T*S EENTRO = 0.01524225
eigenvalues EBANDS = -566.96268856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15794041 eV
energy without entropy = -91.17318266 energy(sigma->0) = -91.16302116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2589032E-02 (-0.3886257E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0641230 magnetization
Broyden mixing:
rms(total) = 0.27071E-02 rms(broyden)= 0.27063E-02
rms(prec ) = 0.38815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9911
6.3674 2.7839 2.4452 2.0308 1.1104 1.1104 0.9489 0.9489 1.0823 1.0823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.94469438
-Hartree energ DENC = -3079.40479312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01392878
PAW double counting = 5937.24190368 -5875.80883511
entropy T*S EENTRO = 0.01526267
eigenvalues EBANDS = -566.79784192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16052944 eV
energy without entropy = -91.17579211 energy(sigma->0) = -91.16561700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.8420694E-03 (-0.2609641E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0654983 magnetization
Broyden mixing:
rms(total) = 0.27448E-02 rms(broyden)= 0.27433E-02
rms(prec ) = 0.35418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0380
6.6663 3.1890 2.5590 1.9411 1.1849 1.1849 1.4680 1.1738 1.1738 0.9386
0.9386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.94469438
-Hartree energ DENC = -3079.15775243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99609636
PAW double counting = 5929.71508039 -5868.27903330
entropy T*S EENTRO = 0.01524292
eigenvalues EBANDS = -567.03085103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16137151 eV
energy without entropy = -91.17661443 energy(sigma->0) = -91.16645248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.5110184E-03 (-0.1034483E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0648751 magnetization
Broyden mixing:
rms(total) = 0.93923E-03 rms(broyden)= 0.93810E-03
rms(prec ) = 0.12659E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0416
7.0870 3.5059 2.6031 2.3828 1.7537 1.1029 1.1029 1.0929 1.0929 0.9115
0.9318 0.9318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.94469438
-Hartree energ DENC = -3079.21742266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99947053
PAW double counting = 5933.86769109 -5872.43290192
entropy T*S EENTRO = 0.01522510
eigenvalues EBANDS = -566.97379024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16188253 eV
energy without entropy = -91.17710763 energy(sigma->0) = -91.16695756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1554573E-03 (-0.1761138E-05)
number of electron 50.0000032 magnetization
augmentation part 2.0648018 magnetization
Broyden mixing:
rms(total) = 0.63439E-03 rms(broyden)= 0.63431E-03
rms(prec ) = 0.82290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0644
7.4885 4.0052 2.5411 2.4894 1.7956 1.1631 1.1631 1.1336 1.1336 1.0441
1.0441 0.9182 0.9182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.94469438
-Hartree energ DENC = -3079.18811841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99827010
PAW double counting = 5933.71332129 -5872.27843539
entropy T*S EENTRO = 0.01523195
eigenvalues EBANDS = -567.00215311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16203799 eV
energy without entropy = -91.17726994 energy(sigma->0) = -91.16711530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4933625E-04 (-0.1184575E-05)
number of electron 50.0000032 magnetization
augmentation part 2.0647168 magnetization
Broyden mixing:
rms(total) = 0.28426E-03 rms(broyden)= 0.28369E-03
rms(prec ) = 0.40078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0571
7.6744 4.2685 2.5535 2.5535 1.7036 1.7036 1.1172 1.1172 1.1413 1.1413
0.9260 0.9260 0.9866 0.9866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.94469438
-Hartree energ DENC = -3079.19092755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99867602
PAW double counting = 5933.81860739 -5872.38385886
entropy T*S EENTRO = 0.01524246
eigenvalues EBANDS = -566.99967237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16208732 eV
energy without entropy = -91.17732978 energy(sigma->0) = -91.16716814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.4156295E-04 (-0.3719544E-06)
number of electron 50.0000032 magnetization
augmentation part 2.0647216 magnetization
Broyden mixing:
rms(total) = 0.16128E-03 rms(broyden)= 0.16127E-03
rms(prec ) = 0.22559E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0717
7.8733 4.6972 2.7675 2.4041 2.0012 2.0012 1.1326 1.1326 1.1336 1.1336
1.0490 1.0490 0.9508 0.9508 0.7984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.94469438
-Hartree energ DENC = -3079.18787672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99859626
PAW double counting = 5934.17501007 -5872.74033425
entropy T*S EENTRO = 0.01524039
eigenvalues EBANDS = -567.00261022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16212889 eV
energy without entropy = -91.17736927 energy(sigma->0) = -91.16720902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1567205E-04 (-0.2634742E-06)
number of electron 50.0000032 magnetization
augmentation part 2.0646873 magnetization
Broyden mixing:
rms(total) = 0.14142E-03 rms(broyden)= 0.14134E-03
rms(prec ) = 0.16880E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0091
7.8716 4.7572 2.7235 2.5796 1.9002 1.9002 1.1171 1.1171 1.1383 1.1383
1.1255 1.1255 0.9467 0.9467 0.8793 0.8793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.94469438
-Hartree energ DENC = -3079.19673415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99922343
PAW double counting = 5934.47139510 -5873.03684053
entropy T*S EENTRO = 0.01523791
eigenvalues EBANDS = -566.99427191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16214456 eV
energy without entropy = -91.17738247 energy(sigma->0) = -91.16722386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3704719E-05 (-0.5701338E-07)
number of electron 50.0000032 magnetization
augmentation part 2.0646873 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.94469438
-Hartree energ DENC = -3079.19346019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99904918
PAW double counting = 5934.17912997 -5872.74453124
entropy T*S EENTRO = 0.01523738
eigenvalues EBANDS = -566.99741894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16214826 eV
energy without entropy = -91.17738565 energy(sigma->0) = -91.16722739
--------------------------------------------------------------------------------------------------------
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 -79.6982 2 -79.6613 3 -79.7033 4 -79.7717 5 -93.1496
6 -93.0667 7 -93.1713 8 -93.1708 9 -39.6883 10 -39.6255
11 -39.6674 12 -39.6608 13 -39.7341 14 -39.7430 15 -40.3862
16 -39.6350 17 -39.6702 18 -40.4764
E-fermi : -5.7258 XC(G=0): -2.5787 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3505 2.00000
2 -23.8208 2.00000
3 -23.7879 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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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.764 20.571 0.049 0.027 -0.003 -0.062 -0.034 0.004
-0.039 0.049 -10.250 0.013 -0.040 12.661 -0.018 0.054
-0.021 0.027 0.013 -10.252 0.061 -0.018 12.665 -0.082
0.003 -0.003 -0.040 0.061 -10.349 0.054 -0.082 12.794
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0.026 -0.034 -0.018 12.665 -0.082 0.024 -15.564 0.110
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total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.137 0.071 -0.008 0.055 0.029 -0.003
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0.137 0.126 2.265 -0.029 0.079 0.279 -0.019 0.055
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-0.003 -0.002 0.055 -0.084 0.415 0.016 -0.024 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 131.22193 1241.54775 -260.82710 -53.82098 -80.16921 -737.53585
Hartree 834.23568 1686.85865 558.09919 -48.66182 -53.45350 -479.28654
E(xc) -204.71190 -204.11650 -204.97042 -0.02466 -0.15115 -0.66764
Local -1543.86890 -3487.79581 -885.46993 104.38485 129.03863 1191.86083
n-local 14.25185 14.88788 15.36019 0.41513 0.60812 0.63439
augment 7.70165 6.94174 7.90668 -0.11682 0.07927 0.76479
Kinetic 751.28295 732.93747 759.20204 -3.63920 4.31078 24.35781
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3536810 -1.2057754 -3.1662951 -1.4634986 0.2629376 0.1277925
in kB -3.7710143 -1.9318661 -5.0729662 -2.3447843 0.4212726 0.2047462
external PRESSURE = -3.5919489 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 0.189E+03 0.647E+02 0.356E+02 -.205E+03 -.733E+02 -.120E+01 0.158E+02 0.869E+01 -.320E-04 -.360E-03 -.180E-04
-.139E+03 -.455E+02 0.156E+03 0.145E+03 0.474E+02 -.173E+03 -.537E+01 -.193E+01 0.172E+02 0.141E-03 0.789E-04 -.312E-03
0.774E+02 0.656E+02 -.198E+03 -.741E+02 -.719E+02 0.218E+03 -.328E+01 0.627E+01 -.204E+02 -.101E-03 -.529E-04 0.273E-03
0.990E+02 -.139E+03 0.201E+02 -.112E+03 0.145E+03 -.291E+02 0.125E+02 -.579E+01 0.904E+01 -.131E-03 0.205E-03 0.124E-03
0.115E+03 0.145E+03 -.115E+02 -.118E+03 -.147E+03 0.113E+02 0.276E+01 0.183E+01 0.149E+00 0.397E-04 -.258E-04 0.863E-04
-.167E+03 0.821E+02 0.370E+02 0.171E+03 -.828E+02 -.373E+02 -.339E+01 0.687E+00 0.272E+00 -.974E-04 0.420E-04 -.620E-04
0.105E+03 -.915E+02 -.135E+03 -.107E+03 0.929E+02 0.138E+03 0.189E+01 -.151E+01 -.248E+01 0.429E-04 0.170E-04 0.444E-04
-.721E+02 -.160E+03 0.601E+02 0.745E+02 0.162E+03 -.613E+02 -.227E+01 -.221E+01 0.108E+01 -.674E-04 -.572E-04 0.538E-05
0.104E+02 0.420E+02 -.278E+02 -.104E+02 -.445E+02 0.295E+02 0.578E-01 0.263E+01 -.179E+01 -.178E-04 -.640E-04 0.326E-04
0.455E+02 0.154E+02 0.273E+02 -.479E+02 -.153E+02 -.293E+02 0.245E+01 -.748E-01 0.196E+01 -.386E-04 -.119E-04 -.121E-05
-.299E+02 0.255E+02 0.405E+02 0.312E+02 -.270E+02 -.433E+02 -.116E+01 0.141E+01 0.272E+01 0.283E-04 -.412E-04 -.759E-04
-.456E+02 0.826E+01 -.294E+02 0.478E+02 -.826E+01 0.319E+02 -.208E+01 -.129E+00 -.241E+01 0.534E-04 0.106E-04 0.621E-04
0.514E+02 -.158E+02 -.108E+02 -.546E+02 0.165E+02 0.105E+02 0.317E+01 -.570E+00 0.172E+00 -.434E-04 0.215E-05 0.511E-04
-.698E+01 -.245E+02 -.488E+02 0.832E+01 0.258E+02 0.515E+02 -.128E+01 -.125E+01 -.266E+01 0.954E-05 0.355E-04 0.623E-04
0.638E+00 -.288E+02 0.224E+02 0.154E+01 0.319E+02 -.255E+02 -.238E+01 -.298E+01 0.320E+01 0.266E-04 0.321E-04 0.221E-04
0.243E+00 -.303E+02 0.451E+02 -.913E+00 0.316E+02 -.477E+02 0.497E+00 -.147E+01 0.277E+01 0.110E-04 0.521E-04 -.655E-04
-.369E+02 -.351E+02 -.185E+02 0.388E+02 0.367E+02 0.202E+02 -.196E+01 -.173E+01 -.171E+01 0.476E-05 0.474E-04 0.261E-04
0.263E+02 -.148E+02 -.571E+01 -.287E+02 0.122E+02 0.875E+01 0.249E+01 0.299E+01 -.319E+01 0.213E-04 0.210E-04 0.424E-04
-----------------------------------------------------------------------------------------------
-.144E+01 -.120E+02 -.126E+02 0.213E-13 -.835E-13 -.639E-13 0.145E+01 0.120E+02 0.126E+02 -.151E-03 -.696E-04 0.297E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70141 2.25704 4.91344 -0.124177 -0.051104 0.087682
5.68145 4.65078 4.07117 0.129013 0.049112 -0.044647
3.22470 3.52715 6.78481 0.019283 -0.041388 0.079240
3.67938 5.78356 5.38071 -0.039735 0.016260 0.008676
3.30749 2.22181 5.78548 -0.036096 -0.055692 -0.043480
6.03477 3.10634 4.47301 -0.013997 -0.039454 -0.028472
2.97645 5.15158 6.72472 0.041490 -0.067254 -0.042183
5.03817 6.09134 4.50233 0.090074 0.033291 -0.123002
3.28510 0.99041 6.62431 0.054458 0.090365 -0.040934
2.14459 2.25964 4.84962 0.076652 -0.029228 -0.016821
6.56892 2.46468 3.25824 0.135680 -0.131479 -0.094703
7.00090 3.15498 5.59740 0.091312 -0.121791 0.105488
1.52211 5.41905 6.64223 -0.098141 0.058427 -0.038599
3.57427 5.73492 7.95106 0.051953 0.038586 0.028183
3.48568 8.33280 4.36301 -0.203059 0.122813 0.123044
4.77954 6.79042 3.20976 -0.173571 -0.090076 0.193545
5.97888 6.90620 5.33209 -0.028123 -0.134311 0.000868
3.11705 7.88248 4.84720 0.026983 0.352923 -0.153887
-----------------------------------------------------------------------------------
total drift: 0.011268 -0.005269 0.005300
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.1621482625 eV
energy without entropy= -91.1773856452 energy(sigma->0) = -91.16722739
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.983 0.005 4.224
3 1.238 2.970 0.005 4.213
4 1.234 2.979 0.005 4.218
5 0.672 0.954 0.303 1.929
6 0.674 0.965 0.313 1.952
7 0.673 0.960 0.307 1.940
8 0.672 0.953 0.307 1.931
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.154 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.75 1.25 26.16
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 157.943
User time (sec): 157.075
System time (sec): 0.868
Elapsed time (sec): 158.061
Maximum memory used (kb): 885748.
Average memory used (kb): N/A
Minor page faults: 167446
Major page faults: 0
Voluntary context switches: 2886