iterations/neb0_image05_iter197_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 05:41:03
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 0.474 0.242 0.488- 6 1.64 5 1.65
2 0.556 0.498 0.495- 6 1.64 8 1.65
3 0.283 0.363 0.641- 5 1.63 7 1.65
4 0.194 0.595 0.524- 18 0.99 7 1.66
5 0.327 0.227 0.563- 10 1.49 9 1.49 3 1.63 1 1.65
6 0.602 0.342 0.467- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.246 0.522 0.664- 13 1.49 14 1.52 3 1.65 4 1.66
8 0.561 0.653 0.442- 15 1.50 17 1.50 16 1.51 2 1.65
9 0.339 0.116 0.662- 5 1.49
10 0.225 0.194 0.460- 5 1.49
11 0.645 0.335 0.325- 6 1.49
12 0.710 0.309 0.564- 6 1.49
13 0.133 0.522 0.762- 7 1.49
14 0.370 0.597 0.710- 7 1.52
15 0.472 0.730 0.535- 8 1.50
16 0.512 0.666 0.300- 8 1.51
17 0.702 0.706 0.445- 8 1.50
18 0.261 0.656 0.485- 4 0.99
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)
0.473639610 0.242355360 0.488227750
0.555923700 0.497678070 0.495360980
0.283026390 0.362653420 0.641341160
0.193668200 0.594629610 0.523719680
0.326911350 0.226532780 0.563009720
0.601544460 0.342343360 0.466895700
0.246018190 0.521973770 0.664081870
0.561020620 0.653439270 0.441771990
0.338675280 0.116016910 0.661695850
0.225217640 0.194447500 0.459565310
0.644948660 0.334876810 0.324703700
0.709695390 0.309192000 0.564258190
0.133113550 0.521904610 0.761928140
0.369710100 0.596648230 0.709965510
0.472022180 0.730446280 0.534830550
0.512329450 0.665989850 0.299728120
0.701805480 0.705579060 0.445121550
0.260815760 0.655811090 0.484852390
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)
0.47363961 0.24235536 0.48822775
0.55592370 0.49767807 0.49536098
0.28302639 0.36265342 0.64134116
0.19366820 0.59462961 0.52371968
0.32691135 0.22653278 0.56300972
0.60154446 0.34234336 0.46689570
0.24601819 0.52197377 0.66408187
0.56102062 0.65343927 0.44177199
0.33867528 0.11601691 0.66169585
0.22521764 0.19444750 0.45956531
0.64494866 0.33487681 0.32470370
0.70969539 0.30919200 0.56425819
0.13311355 0.52190461 0.76192814
0.36971010 0.59664823 0.70996551
0.47202218 0.73044628 0.53483055
0.51232945 0.66598985 0.29972812
0.70180548 0.70557906 0.44512155
0.26081576 0.65581109 0.48485239
position of ions in cartesian coordinates (Angst):
4.73639610 2.42355360 4.88227750
5.55923700 4.97678070 4.95360980
2.83026390 3.62653420 6.41341160
1.93668200 5.94629610 5.23719680
3.26911350 2.26532780 5.63009720
6.01544460 3.42343360 4.66895700
2.46018190 5.21973770 6.64081870
5.61020620 6.53439270 4.41771990
3.38675280 1.16016910 6.61695850
2.25217640 1.94447500 4.59565310
6.44948660 3.34876810 3.24703700
7.09695390 3.09192000 5.64258190
1.33113550 5.21904610 7.61928140
3.69710100 5.96648230 7.09965510
4.72022180 7.30446280 5.34830550
5.12329450 6.65989850 2.99728120
7.01805480 7.05579060 4.45121550
2.60815760 6.55811090 4.84852390
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1339
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3673691E+03 (-0.1429039E+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 = 944.34207548
-Hartree energ DENC = -2741.00544933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87915544
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00500613
eigenvalues EBANDS = -268.56648280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.36911065 eV
energy without entropy = 367.37411678 energy(sigma->0) = 367.37077936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3641673E+03 (-0.3510626E+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 = 944.34207548
-Hartree energ DENC = -2741.00544933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87915544
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00408420
eigenvalues EBANDS = -632.74290499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.20177879 eV
energy without entropy = 3.19769459 energy(sigma->0) = 3.20041739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9867499E+02 (-0.9834481E+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 = 944.34207548
-Hartree energ DENC = -2741.00544933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87915544
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02245293
eigenvalues EBANDS = -731.43626751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.47321501 eV
energy without entropy = -95.49566794 energy(sigma->0) = -95.48069932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4443918E+01 (-0.4433664E+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 = 944.34207548
-Hartree energ DENC = -2741.00544933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87915544
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02984301
eigenvalues EBANDS = -735.88757527
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.91713269 eV
energy without entropy = -99.94697570 energy(sigma->0) = -99.92708036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8934057E-01 (-0.8929433E-01)
number of electron 49.9999875 magnetization
augmentation part 2.6618749 magnetization
Broyden mixing:
rms(total) = 0.22031E+01 rms(broyden)= 0.22021E+01
rms(prec ) = 0.27106E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.34207548
-Hartree energ DENC = -2741.00544933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87915544
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02962017
eigenvalues EBANDS = -735.97669300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.00647326 eV
energy without entropy = -100.03609343 energy(sigma->0) = -100.01634665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8472918E+01 (-0.3069650E+01)
number of electron 49.9999893 magnetization
augmentation part 2.1009280 magnetization
Broyden mixing:
rms(total) = 0.11608E+01 rms(broyden)= 0.11604E+01
rms(prec ) = 0.12922E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1614
1.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.34207548
-Hartree energ DENC = -2842.82239701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56195429
PAW double counting = 3084.60622854 -3022.98991496
entropy T*S EENTRO = 0.02618881
eigenvalues EBANDS = -630.89284181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.53355546 eV
energy without entropy = -91.55974428 energy(sigma->0) = -91.54228507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7769288E+00 (-0.1802117E+00)
number of electron 49.9999895 magnetization
augmentation part 2.0149137 magnetization
Broyden mixing:
rms(total) = 0.48036E+00 rms(broyden)= 0.48029E+00
rms(prec ) = 0.58567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2534
1.1362 1.3707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.34207548
-Hartree energ DENC = -2868.19115234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.58227609
PAW double counting = 4671.35943848 -4609.83961780
entropy T*S EENTRO = 0.02405759
eigenvalues EBANDS = -606.66885539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75662669 eV
energy without entropy = -90.78068428 energy(sigma->0) = -90.76464589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3677110E+00 (-0.5161370E-01)
number of electron 49.9999894 magnetization
augmentation part 2.0377417 magnetization
Broyden mixing:
rms(total) = 0.17136E+00 rms(broyden)= 0.17135E+00
rms(prec ) = 0.23226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.2155 1.0953 1.0953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.34207548
-Hartree energ DENC = -2882.98617045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.78204954
PAW double counting = 5358.81740468 -5297.29772862
entropy T*S EENTRO = 0.02069537
eigenvalues EBANDS = -592.70239294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38891574 eV
energy without entropy = -90.40961111 energy(sigma->0) = -90.39581419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8760602E-01 (-0.1429709E-01)
number of electron 49.9999894 magnetization
augmentation part 2.0403306 magnetization
Broyden mixing:
rms(total) = 0.44341E-01 rms(broyden)= 0.44318E-01
rms(prec ) = 0.86665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4771
2.3198 1.1063 1.1063 1.3763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.34207548
-Hartree energ DENC = -2899.19906106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.81627602
PAW double counting = 5676.45505869 -5614.99467688
entropy T*S EENTRO = 0.01971214
eigenvalues EBANDS = -577.37584531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30130972 eV
energy without entropy = -90.32102186 energy(sigma->0) = -90.30788044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.6683106E-02 (-0.3974196E-02)
number of electron 49.9999895 magnetization
augmentation part 2.0299703 magnetization
Broyden mixing:
rms(total) = 0.30690E-01 rms(broyden)= 0.30677E-01
rms(prec ) = 0.55045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5090
2.2053 2.2053 0.9134 1.1103 1.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.34207548
-Hartree energ DENC = -2907.13535622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13649122
PAW double counting = 5698.47649163 -5637.02561624
entropy T*S EENTRO = 0.02010195
eigenvalues EBANDS = -569.74396563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29462662 eV
energy without entropy = -90.31472857 energy(sigma->0) = -90.30132727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2828048E-02 (-0.6568206E-03)
number of electron 49.9999895 magnetization
augmentation part 2.0317941 magnetization
Broyden mixing:
rms(total) = 0.15732E-01 rms(broyden)= 0.15730E-01
rms(prec ) = 0.35821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5166
2.6232 2.0137 1.0572 1.0572 1.1743 1.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.34207548
-Hartree energ DENC = -2908.81827152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12895244
PAW double counting = 5657.02913625 -5595.54946299
entropy T*S EENTRO = 0.02042563
eigenvalues EBANDS = -568.08546115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29745466 eV
energy without entropy = -90.31788029 energy(sigma->0) = -90.30426321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.2487657E-02 (-0.5502406E-03)
number of electron 49.9999894 magnetization
augmentation part 2.0350895 magnetization
Broyden mixing:
rms(total) = 0.10668E-01 rms(broyden)= 0.10660E-01
rms(prec ) = 0.23330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5475
2.6648 2.6648 0.9632 1.1516 1.1516 1.1183 1.1183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.34207548
-Hartree energ DENC = -2911.40377376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20229359
PAW double counting = 5652.10208834 -5590.61085505
entropy T*S EENTRO = 0.02040096
eigenvalues EBANDS = -565.58732308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29994232 eV
energy without entropy = -90.32034328 energy(sigma->0) = -90.30674264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3314014E-02 (-0.1132079E-03)
number of electron 49.9999894 magnetization
augmentation part 2.0353066 magnetization
Broyden mixing:
rms(total) = 0.80842E-02 rms(broyden)= 0.80837E-02
rms(prec ) = 0.15143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7028
3.6762 2.5911 1.9942 0.9095 1.0855 1.0855 1.1403 1.1403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.34207548
-Hartree energ DENC = -2912.71175511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19134474
PAW double counting = 5628.36446333 -5566.86582959
entropy T*S EENTRO = 0.02072537
eigenvalues EBANDS = -564.27943175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30325634 eV
energy without entropy = -90.32398171 energy(sigma->0) = -90.31016479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.3136543E-02 (-0.1526399E-03)
number of electron 49.9999894 magnetization
augmentation part 2.0339099 magnetization
Broyden mixing:
rms(total) = 0.52681E-02 rms(broyden)= 0.52645E-02
rms(prec ) = 0.87908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8361
4.9757 2.7019 2.2781 1.1817 1.1817 0.9303 1.0794 1.0980 1.0980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.34207548
-Hartree energ DENC = -2914.17070225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22296412
PAW double counting = 5641.05778826 -5579.56027346
entropy T*S EENTRO = 0.02109417
eigenvalues EBANDS = -562.85449038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30639288 eV
energy without entropy = -90.32748704 energy(sigma->0) = -90.31342427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2985489E-02 (-0.7512034E-04)
number of electron 49.9999894 magnetization
augmentation part 2.0326966 magnetization
Broyden mixing:
rms(total) = 0.40345E-02 rms(broyden)= 0.40320E-02
rms(prec ) = 0.57372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8013
5.3677 2.7078 2.2976 1.4825 1.1141 1.1141 1.0797 1.0797 0.8850 0.8850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.34207548
-Hartree energ DENC = -2914.70998583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23390537
PAW double counting = 5644.66172459 -5583.16747752
entropy T*S EENTRO = 0.02115478
eigenvalues EBANDS = -562.32592643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30937837 eV
energy without entropy = -90.33053314 energy(sigma->0) = -90.31642996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1193702E-02 (-0.4011259E-04)
number of electron 49.9999894 magnetization
augmentation part 2.0339480 magnetization
Broyden mixing:
rms(total) = 0.31795E-02 rms(broyden)= 0.31777E-02
rms(prec ) = 0.44176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9109
6.4317 3.0932 2.5045 1.8181 1.0197 1.0197 0.9132 1.0148 1.0148 1.0950
1.0950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.34207548
-Hartree energ DENC = -2914.62992164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22176226
PAW double counting = 5640.68146276 -5579.18297609
entropy T*S EENTRO = 0.02123067
eigenvalues EBANDS = -562.39935670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31057207 eV
energy without entropy = -90.33180274 energy(sigma->0) = -90.31764896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 781
total energy-change (2. order) :-0.6865812E-03 (-0.1967970E-04)
number of electron 49.9999894 magnetization
augmentation part 2.0344485 magnetization
Broyden mixing:
rms(total) = 0.18201E-02 rms(broyden)= 0.18188E-02
rms(prec ) = 0.24549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8217
6.5572 3.0583 2.4790 1.9960 1.0246 1.0246 1.0703 1.0703 0.9621 0.9602
0.9602 0.6972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.34207548
-Hartree energ DENC = -2914.64884730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21925213
PAW double counting = 5641.42190868 -5579.92271325
entropy T*S EENTRO = 0.02135842
eigenvalues EBANDS = -562.37944400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31125865 eV
energy without entropy = -90.33261707 energy(sigma->0) = -90.31837812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1786822E-03 (-0.6101888E-05)
number of electron 49.9999894 magnetization
augmentation part 2.0342169 magnetization
Broyden mixing:
rms(total) = 0.14719E-02 rms(broyden)= 0.14714E-02
rms(prec ) = 0.19298E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8863
6.8792 3.4828 2.5718 2.2518 1.4178 1.1117 1.1117 1.0729 1.0729 0.8925
0.8925 0.8818 0.8818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.34207548
-Hartree energ DENC = -2914.62772041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21804801
PAW double counting = 5641.30490205 -5579.80576382
entropy T*S EENTRO = 0.02135428
eigenvalues EBANDS = -562.39948412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31143733 eV
energy without entropy = -90.33279162 energy(sigma->0) = -90.31855543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 591
total energy-change (2. order) :-0.2246315E-03 (-0.3675362E-05)
number of electron 49.9999894 magnetization
augmentation part 2.0339059 magnetization
Broyden mixing:
rms(total) = 0.80853E-03 rms(broyden)= 0.80804E-03
rms(prec ) = 0.10734E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9049
7.3772 3.8985 2.6988 2.3223 1.6519 1.0533 1.0533 0.9375 0.9837 0.9837
0.9914 0.9914 0.8628 0.8628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.34207548
-Hartree energ DENC = -2914.64524212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21919290
PAW double counting = 5642.54389647 -5581.04526304
entropy T*S EENTRO = 0.02134768
eigenvalues EBANDS = -562.38282053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31166196 eV
energy without entropy = -90.33300965 energy(sigma->0) = -90.31877786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5927616E-04 (-0.6611283E-06)
number of electron 49.9999894 magnetization
augmentation part 2.0338129 magnetization
Broyden mixing:
rms(total) = 0.48240E-03 rms(broyden)= 0.48228E-03
rms(prec ) = 0.64393E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9144
7.4539 4.2295 2.7594 2.4257 1.7862 1.1006 1.1006 0.8870 0.8870 1.1277
1.1277 1.0470 1.0470 0.9500 0.7874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.34207548
-Hartree energ DENC = -2914.64450130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21951258
PAW double counting = 5642.70072975 -5581.20244900
entropy T*S EENTRO = 0.02136028
eigenvalues EBANDS = -562.38360023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31172124 eV
energy without entropy = -90.33308152 energy(sigma->0) = -90.31884134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.3693512E-04 (-0.1171316E-05)
number of electron 49.9999894 magnetization
augmentation part 2.0338546 magnetization
Broyden mixing:
rms(total) = 0.32264E-03 rms(broyden)= 0.32212E-03
rms(prec ) = 0.42907E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8945
7.7288 4.5080 2.7146 2.5118 1.8516 1.1062 1.1062 0.9148 0.9148 1.2239
1.1162 1.1162 0.9735 0.9735 0.7760 0.7760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.34207548
-Hartree energ DENC = -2914.63231191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21911943
PAW double counting = 5642.27288986 -5580.77480175
entropy T*S EENTRO = 0.02138179
eigenvalues EBANDS = -562.39526227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31175818 eV
energy without entropy = -90.33313997 energy(sigma->0) = -90.31888544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.7101727E-05 (-0.2012409E-06)
number of electron 49.9999894 magnetization
augmentation part 2.0338546 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.34207548
-Hartree energ DENC = -2914.63247187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21915840
PAW double counting = 5642.23252016 -5580.73452093
entropy T*S EENTRO = 0.02139089
eigenvalues EBANDS = -562.39506861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31176528 eV
energy without entropy = -90.33315616 energy(sigma->0) = -90.31889557
--------------------------------------------------------------------------------------------------------
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 -79.7162 2 -79.7515 3 -79.5843 4 -79.5256 5 -93.1143
6 -93.1726 7 -92.9570 8 -92.9561 9 -39.6656 10 -39.6543
11 -39.7078 12 -39.7233 13 -39.4886 14 -39.4299 15 -40.0043
16 -39.8225 17 -39.8024 18 -43.6621
E-fermi : -5.7588 XC(G=0): -2.6359 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1738 2.00000
2 -23.9308 2.00000
3 -23.6385 2.00000
4 -23.3119 2.00000
5 -14.0604 2.00000
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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
13.684 -16.767 -0.040 -0.024 0.005 0.051 0.031 -0.007
-16.767 20.575 0.051 0.031 -0.007 -0.065 -0.039 0.009
-0.040 0.051 -10.264 0.010 -0.051 12.681 -0.013 0.068
-0.024 0.031 0.010 -10.245 0.046 -0.013 12.656 -0.062
0.005 -0.007 -0.051 0.046 -10.355 0.068 -0.062 12.803
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0.031 -0.039 -0.013 12.656 -0.062 0.017 -15.553 0.083
-0.007 0.009 0.068 -0.062 12.803 -0.092 0.083 -15.751
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.143 0.083 -0.019 0.058 0.034 -0.008
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0.143 0.132 2.286 -0.024 0.105 0.292 -0.014 0.071
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-0.008 -0.004 0.071 -0.063 0.416 0.020 -0.018 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 543.55568 1060.45886 -659.67450 -37.65889 -100.14230 -432.02774
Hartree 1231.30599 1467.51314 215.81375 -41.88516 -56.92731 -299.54982
E(xc) -203.88621 -203.18968 -204.25745 0.09819 -0.11425 -0.33033
Local -2356.32958 -3078.07991 -150.54805 86.20585 149.76196 717.83425
n-local 16.54011 16.07039 16.95980 0.74213 -1.50964 -0.27652
augment 7.34879 6.37135 7.92224 -0.55668 0.59643 0.62698
Kinetic 749.44463 719.73390 762.54493 -7.51797 8.62087 13.73113
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4875322 -3.5888955 -3.7062306 -0.5725254 0.2857525 0.0079555
in kB -7.1898223 -5.7500470 -5.9380386 -0.9172872 0.4578262 0.0127461
external PRESSURE = -6.2926360 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
-----------------------------------------------------------------------------------------------
-.520E+02 0.180E+03 0.801E+02 0.543E+02 -.197E+03 -.900E+02 -.238E+01 0.165E+02 0.100E+02 -.198E-03 -.230E-02 -.896E-03
-.828E+02 -.712E+02 -.176E+02 0.733E+02 0.708E+02 0.340E+02 0.949E+01 0.602E+00 -.164E+02 0.419E-03 -.401E-03 -.555E-03
0.871E+02 0.653E+02 -.138E+03 -.894E+02 -.683E+02 0.150E+03 0.227E+01 0.320E+01 -.116E+02 -.727E-04 -.161E-02 0.782E-03
0.165E+03 -.102E+03 0.925E+02 -.201E+03 0.929E+02 -.104E+03 0.365E+02 0.976E+01 0.111E+02 -.661E-03 -.333E-03 -.777E-03
0.854E+02 0.156E+03 -.501E+01 -.879E+02 -.159E+03 0.513E+01 0.262E+01 0.280E+01 -.192E+00 0.515E-04 0.560E-04 0.372E-03
-.162E+03 0.645E+02 0.534E+02 0.165E+03 -.646E+02 -.547E+02 -.300E+01 0.273E+00 0.124E+01 -.132E-04 -.185E-02 -.314E-03
0.445E+02 -.762E+02 -.146E+03 -.446E+02 0.792E+02 0.148E+03 0.283E+00 -.304E+01 -.206E+01 -.845E-04 -.120E-02 -.563E-03
-.462E+02 -.145E+03 0.606E+02 0.467E+02 0.148E+03 -.617E+02 -.274E+00 -.257E+01 0.100E+01 0.184E-04 0.114E-02 -.553E-03
0.425E+01 0.413E+02 -.316E+02 -.399E+01 -.436E+02 0.337E+02 -.250E+00 0.237E+01 -.211E+01 0.194E-04 -.776E-04 0.108E-03
0.369E+02 0.247E+02 0.312E+02 -.390E+02 -.254E+02 -.335E+02 0.219E+01 0.677E+00 0.221E+01 0.331E-04 -.672E-04 -.373E-04
-.258E+02 0.105E+02 0.476E+02 0.268E+02 -.108E+02 -.507E+02 -.904E+00 0.138E+00 0.303E+01 0.319E-04 -.222E-03 -.167E-03
-.426E+02 0.166E+02 -.241E+02 0.448E+02 -.174E+02 0.261E+02 -.229E+01 0.676E+00 -.207E+01 0.111E-03 -.184E-03 0.630E-04
0.352E+02 -.737E+01 -.404E+02 -.374E+02 0.744E+01 0.423E+02 0.239E+01 0.194E-01 -.207E+01 -.994E-04 -.149E-03 0.711E-04
-.216E+02 -.294E+02 -.372E+02 0.236E+02 0.306E+02 0.381E+02 -.247E+01 -.147E+01 -.889E+00 0.733E-04 0.782E-04 0.783E-04
0.490E+01 -.374E+02 -.158E+02 -.655E+01 0.390E+02 0.175E+02 0.174E+01 -.156E+01 -.196E+01 -.101E-03 0.308E-03 0.379E-04
0.394E+01 -.173E+02 0.437E+02 -.491E+01 0.175E+02 -.464E+02 0.937E+00 -.266E+00 0.286E+01 -.110E-04 0.121E-03 -.126E-03
-.361E+02 -.247E+02 0.503E+01 0.388E+02 0.257E+02 -.489E+01 -.288E+01 -.106E+01 -.502E-01 0.292E-04 0.929E-04 -.924E-04
-.370E+02 -.702E+02 0.460E+02 0.416E+02 0.747E+02 -.490E+02 -.511E+01 -.489E+01 0.322E+01 -.245E-03 -.150E-03 0.905E-04
-----------------------------------------------------------------------------------------------
-.389E+02 -.222E+02 0.470E+01 -.568E-13 -.142E-12 -.568E-13 0.389E+02 0.222E+02 -.469E+01 -.700E-03 -.674E-02 -.248E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73640 2.42355 4.88228 -0.162265 -0.016706 0.105651
5.55924 4.97678 4.95361 -0.031100 0.137622 -0.021858
2.83026 3.62653 6.41341 -0.026639 0.187491 0.070787
1.93668 5.94630 5.23720 0.544434 0.368020 -0.095958
3.26911 2.26533 5.63010 0.151772 0.065243 -0.074390
6.01544 3.42343 4.66896 0.022513 0.144546 -0.063402
2.46018 5.21974 6.64082 0.197157 -0.043331 0.056768
5.61021 6.53439 4.41772 0.207056 0.060878 -0.106618
3.38675 1.16017 6.61696 0.009436 0.003543 0.052049
2.25218 1.94448 4.59565 0.002996 -0.012688 -0.079956
6.44949 3.34877 3.24704 0.071927 -0.170794 0.009160
7.09695 3.09192 5.64258 -0.059353 -0.079656 -0.095854
1.33114 5.21905 7.61928 0.146528 0.086702 -0.124892
3.69710 5.96648 7.09966 -0.406007 -0.291474 0.035920
4.72022 7.30446 5.34831 0.089593 0.063209 -0.183978
5.12329 6.65990 2.99728 -0.031547 -0.072735 0.218890
7.01805 7.05579 4.45122 -0.185061 -0.000335 0.087798
2.60816 6.55811 4.84852 -0.541439 -0.429536 0.209882
-----------------------------------------------------------------------------------
total drift: -0.011738 0.003106 0.010267
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3117652772 eV
energy without entropy= -90.3331561637 energy(sigma->0) = -90.31889557
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.971 0.005 4.212
2 1.235 2.974 0.005 4.214
3 1.232 2.982 0.004 4.218
4 1.248 2.926 0.010 4.185
5 0.670 0.954 0.308 1.932
6 0.672 0.958 0.308 1.938
7 0.672 0.944 0.289 1.905
8 0.686 0.972 0.201 1.859
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.149 0.001 0.000 0.150
15 0.150 0.001 0.000 0.151
16 0.149 0.001 0.000 0.150
17 0.149 0.001 0.000 0.150
18 0.149 0.005 0.000 0.155
--------------------------------------------------
tot 9.16 15.69 1.13 25.98
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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): 160.260
User time (sec): 159.380
System time (sec): 0.880
Elapsed time (sec): 160.472
Maximum memory used (kb): 894452.
Average memory used (kb): N/A
Minor page faults: 145468
Major page faults: 0
Voluntary context switches: 2944