iterations/neb0_image06_iter207_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:09:08
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 0.475 0.226 0.485- 6 1.65 5 1.65
2 0.573 0.476 0.473- 6 1.63 8 1.63
3 0.300 0.353 0.651- 7 1.64 5 1.64
4 0.329 0.577 0.505- 7 1.66 8 1.71
5 0.331 0.216 0.565- 10 1.50 9 1.50 3 1.64 1 1.65
6 0.609 0.318 0.459- 11 1.49 12 1.49 2 1.63 1 1.65
7 0.285 0.516 0.653- 14 1.48 13 1.50 3 1.64 4 1.66
8 0.487 0.613 0.448- 16 1.49 17 1.51 2 1.63 4 1.71
9 0.336 0.104 0.664- 5 1.50
10 0.224 0.198 0.462- 5 1.50
11 0.654 0.294 0.319- 6 1.49
12 0.713 0.293 0.563- 6 1.49
13 0.145 0.548 0.695- 7 1.50
14 0.382 0.578 0.746- 7 1.48
15 0.389 0.810 0.531-
16 0.468 0.654 0.306- 8 1.49
17 0.587 0.713 0.502- 8 1.51
18 0.321 0.785 0.503-
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)
0.475327080 0.225662320 0.485296540
0.572505180 0.476494130 0.472586730
0.300030500 0.353154850 0.650846230
0.329440690 0.576856720 0.505210390
0.331386130 0.216429250 0.565205100
0.609226930 0.318078420 0.458763900
0.285417950 0.516129680 0.652811730
0.486612790 0.613274880 0.447971290
0.335523280 0.103831330 0.664304160
0.224398480 0.197833270 0.462243490
0.654170680 0.293582910 0.319292810
0.713203100 0.292894230 0.562516540
0.145221230 0.547871860 0.695107160
0.382234570 0.577579160 0.746436180
0.389378750 0.810496030 0.531357540
0.468080730 0.654484400 0.305929400
0.586585460 0.712809360 0.502338430
0.321342400 0.785055100 0.502840480
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)
0.47532708 0.22566232 0.48529654
0.57250518 0.47649413 0.47258673
0.30003050 0.35315485 0.65084623
0.32944069 0.57685672 0.50521039
0.33138613 0.21642925 0.56520510
0.60922693 0.31807842 0.45876390
0.28541795 0.51612968 0.65281173
0.48661279 0.61327488 0.44797129
0.33552328 0.10383133 0.66430416
0.22439848 0.19783327 0.46224349
0.65417068 0.29358291 0.31929281
0.71320310 0.29289423 0.56251654
0.14522123 0.54787186 0.69510716
0.38223457 0.57757916 0.74643618
0.38937875 0.81049603 0.53135754
0.46808073 0.65448440 0.30592940
0.58658546 0.71280936 0.50233843
0.32134240 0.78505510 0.50284048
position of ions in cartesian coordinates (Angst):
4.75327080 2.25662320 4.85296540
5.72505180 4.76494130 4.72586730
3.00030500 3.53154850 6.50846230
3.29440690 5.76856720 5.05210390
3.31386130 2.16429250 5.65205100
6.09226930 3.18078420 4.58763900
2.85417950 5.16129680 6.52811730
4.86612790 6.13274880 4.47971290
3.35523280 1.03831330 6.64304160
2.24398480 1.97833270 4.62243490
6.54170680 2.93582910 3.19292810
7.13203100 2.92894230 5.62516540
1.45221230 5.47871860 6.95107160
3.82234570 5.77579160 7.46436180
3.89378750 8.10496030 5.31357540
4.68080730 6.54484400 3.05929400
5.86585460 7.12809360 5.02338430
3.21342400 7.85055100 5.02840480
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4062 (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 : 640
total energy-change (2. order) : 0.3699680E+03 (-0.1434173E+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 = 1145.77321435
-Hartree energ DENC = -2938.69070177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.35488416
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00411008
eigenvalues EBANDS = -270.19005840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.96804625 eV
energy without entropy = 369.97215633 energy(sigma->0) = 369.96941627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3656217E+03 (-0.3535821E+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 = 1145.77321435
-Hartree energ DENC = -2938.69070177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.35488416
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00256274
eigenvalues EBANDS = -635.81842114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.34635633 eV
energy without entropy = 4.34379358 energy(sigma->0) = 4.34550208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9986323E+02 (-0.9951821E+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 = 1145.77321435
-Hartree energ DENC = -2938.69070177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.35488416
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01819529
eigenvalues EBANDS = -735.69728596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.51687594 eV
energy without entropy = -95.53507123 energy(sigma->0) = -95.52294104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4777885E+01 (-0.4763170E+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 = 1145.77321435
-Hartree energ DENC = -2938.69070177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.35488416
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02556477
eigenvalues EBANDS = -740.48254068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29476118 eV
energy without entropy = -100.32032595 energy(sigma->0) = -100.30328277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9892813E-01 (-0.9887107E-01)
number of electron 49.9999915 magnetization
augmentation part 2.6908646 magnetization
Broyden mixing:
rms(total) = 0.22449E+01 rms(broyden)= 0.22440E+01
rms(prec ) = 0.27468E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.77321435
-Hartree energ DENC = -2938.69070177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.35488416
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02519902
eigenvalues EBANDS = -740.58110306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.39368932 eV
energy without entropy = -100.41888834 energy(sigma->0) = -100.40208899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8532636E+01 (-0.3057299E+01)
number of electron 49.9999926 magnetization
augmentation part 2.1240191 magnetization
Broyden mixing:
rms(total) = 0.11723E+01 rms(broyden)= 0.11719E+01
rms(prec ) = 0.13029E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1856
1.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.77321435
-Hartree energ DENC = -3040.09598028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.05048311
PAW double counting = 3125.32757988 -3063.68557795
entropy T*S EENTRO = 0.01845228
eigenvalues EBANDS = -635.88437617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.86105358 eV
energy without entropy = -91.87950587 energy(sigma->0) = -91.86720434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8055167E+00 (-0.1756691E+00)
number of electron 49.9999926 magnetization
augmentation part 2.0338062 magnetization
Broyden mixing:
rms(total) = 0.47924E+00 rms(broyden)= 0.47917E+00
rms(prec ) = 0.58414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2656
1.1283 1.4029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.77321435
-Hartree energ DENC = -3066.62584588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14198816
PAW double counting = 4790.43181901 -4728.90602213
entropy T*S EENTRO = 0.01650027
eigenvalues EBANDS = -610.52234185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05553688 eV
energy without entropy = -91.07203715 energy(sigma->0) = -91.06103697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3727009E+00 (-0.5364468E-01)
number of electron 49.9999926 magnetization
augmentation part 2.0562764 magnetization
Broyden mixing:
rms(total) = 0.16695E+00 rms(broyden)= 0.16694E+00
rms(prec ) = 0.22853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
2.1916 1.1063 1.1063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.77321435
-Hartree energ DENC = -3081.92227238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35970473
PAW double counting = 5506.63551475 -5445.10502644
entropy T*S EENTRO = 0.01514618
eigenvalues EBANDS = -596.07426837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68283600 eV
energy without entropy = -90.69798218 energy(sigma->0) = -90.68788473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9085669E-01 (-0.1297776E-01)
number of electron 49.9999926 magnetization
augmentation part 2.0570058 magnetization
Broyden mixing:
rms(total) = 0.42101E-01 rms(broyden)= 0.42080E-01
rms(prec ) = 0.86870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5402
2.4020 1.0880 1.0880 1.5828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.77321435
-Hartree energ DENC = -3098.43394070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37802502
PAW double counting = 5809.10109919 -5747.62570479
entropy T*S EENTRO = 0.01488860
eigenvalues EBANDS = -580.43471219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59197931 eV
energy without entropy = -90.60686792 energy(sigma->0) = -90.59694218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1025372E-01 (-0.3859558E-02)
number of electron 49.9999926 magnetization
augmentation part 2.0481037 magnetization
Broyden mixing:
rms(total) = 0.28780E-01 rms(broyden)= 0.28770E-01
rms(prec ) = 0.54061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6548
2.5098 2.5098 0.9567 1.1488 1.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.77321435
-Hartree energ DENC = -3107.71466488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73729376
PAW double counting = 5823.88972437 -5762.42538661
entropy T*S EENTRO = 0.01514358
eigenvalues EBANDS = -571.49220134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58172560 eV
energy without entropy = -90.59686917 energy(sigma->0) = -90.58677346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.4282081E-02 (-0.9793185E-03)
number of electron 49.9999926 magnetization
augmentation part 2.0541080 magnetization
Broyden mixing:
rms(total) = 0.14615E-01 rms(broyden)= 0.14607E-01
rms(prec ) = 0.30442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6148
2.7432 1.8237 1.8237 0.9753 1.1616 1.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.77321435
-Hartree energ DENC = -3110.14203688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69057675
PAW double counting = 5742.35890082 -5680.85135958
entropy T*S EENTRO = 0.01528931
eigenvalues EBANDS = -569.06574363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58600768 eV
energy without entropy = -90.60129699 energy(sigma->0) = -90.59110412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2690442E-02 (-0.2470520E-03)
number of electron 49.9999926 magnetization
augmentation part 2.0524818 magnetization
Broyden mixing:
rms(total) = 0.83519E-02 rms(broyden)= 0.83505E-02
rms(prec ) = 0.19047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7622
3.5667 2.5439 1.9935 1.1221 1.1221 0.9934 0.9934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.77321435
-Hartree energ DENC = -3112.94445560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79309134
PAW double counting = 5766.40065652 -5704.89477773
entropy T*S EENTRO = 0.01522131
eigenvalues EBANDS = -566.36679951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58869812 eV
energy without entropy = -90.60391943 energy(sigma->0) = -90.59377189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3973686E-02 (-0.1378681E-03)
number of electron 49.9999926 magnetization
augmentation part 2.0528738 magnetization
Broyden mixing:
rms(total) = 0.62216E-02 rms(broyden)= 0.62204E-02
rms(prec ) = 0.10882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7389
3.6349 2.3709 2.3709 0.9415 1.1310 1.1310 1.1654 1.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.77321435
-Hartree energ DENC = -3114.53387802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78802514
PAW double counting = 5753.16372524 -5691.64850696
entropy T*S EENTRO = 0.01523825
eigenvalues EBANDS = -564.78564100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59267181 eV
energy without entropy = -90.60791005 energy(sigma->0) = -90.59775122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3482568E-02 (-0.9256411E-04)
number of electron 49.9999926 magnetization
augmentation part 2.0521370 magnetization
Broyden mixing:
rms(total) = 0.37243E-02 rms(broyden)= 0.37211E-02
rms(prec ) = 0.65529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8876
5.3909 2.6802 2.2612 1.4852 0.9130 1.0940 1.0940 1.0348 1.0348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.77321435
-Hartree energ DENC = -3115.29064987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80354126
PAW double counting = 5763.03515835 -5701.52407743
entropy T*S EENTRO = 0.01533995
eigenvalues EBANDS = -564.04383218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59615438 eV
energy without entropy = -90.61149433 energy(sigma->0) = -90.60126769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.1708215E-02 (-0.2706492E-04)
number of electron 49.9999926 magnetization
augmentation part 2.0514713 magnetization
Broyden mixing:
rms(total) = 0.38306E-02 rms(broyden)= 0.38298E-02
rms(prec ) = 0.54472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9033
5.9221 2.7503 2.3250 1.8351 0.9507 0.9507 1.1088 1.1088 1.0407 1.0407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.77321435
-Hartree energ DENC = -3115.59035405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80667927
PAW double counting = 5766.03972821 -5704.53019883
entropy T*S EENTRO = 0.01531828
eigenvalues EBANDS = -563.74740102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59786259 eV
energy without entropy = -90.61318087 energy(sigma->0) = -90.60296869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 703
total energy-change (2. order) :-0.1368720E-02 (-0.3665316E-04)
number of electron 49.9999926 magnetization
augmentation part 2.0518499 magnetization
Broyden mixing:
rms(total) = 0.18352E-02 rms(broyden)= 0.18327E-02
rms(prec ) = 0.27850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0045
6.8337 3.2174 2.5883 1.9626 1.2219 1.1480 1.1480 0.9622 0.9010 1.0331
1.0331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.77321435
-Hartree energ DENC = -3115.56059388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79969302
PAW double counting = 5763.46136012 -5701.95071884
entropy T*S EENTRO = 0.01527006
eigenvalues EBANDS = -563.77260733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59923131 eV
energy without entropy = -90.61450137 energy(sigma->0) = -90.60432133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.6370513E-03 (-0.9732642E-05)
number of electron 49.9999926 magnetization
augmentation part 2.0522751 magnetization
Broyden mixing:
rms(total) = 0.14102E-02 rms(broyden)= 0.14096E-02
rms(prec ) = 0.18394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0101
7.1076 3.5214 2.5553 2.1606 1.5826 1.1370 1.1370 0.9301 1.0137 1.0137
0.9809 0.9809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.77321435
-Hartree energ DENC = -3115.47709919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79435404
PAW double counting = 5762.27512471 -5700.76375343
entropy T*S EENTRO = 0.01528021
eigenvalues EBANDS = -563.85214023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59986836 eV
energy without entropy = -90.61514857 energy(sigma->0) = -90.60496177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) :-0.2600532E-03 (-0.2673421E-05)
number of electron 49.9999926 magnetization
augmentation part 2.0522400 magnetization
Broyden mixing:
rms(total) = 0.83336E-03 rms(broyden)= 0.83327E-03
rms(prec ) = 0.10823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0825
7.4621 4.2707 2.6156 2.5372 1.8054 1.0330 1.0330 1.1541 1.1541 1.0745
1.0745 0.9295 0.9295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.77321435
-Hartree energ DENC = -3115.44343931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79257929
PAW double counting = 5761.56343708 -5700.05186305
entropy T*S EENTRO = 0.01528038
eigenvalues EBANDS = -563.88448836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60012842 eV
energy without entropy = -90.61540880 energy(sigma->0) = -90.60522188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 487
total energy-change (2. order) :-0.1225825E-03 (-0.2026715E-05)
number of electron 49.9999926 magnetization
augmentation part 2.0520684 magnetization
Broyden mixing:
rms(total) = 0.21131E-03 rms(broyden)= 0.21066E-03
rms(prec ) = 0.32326E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0407
7.6121 4.3634 2.6015 2.4863 1.8558 1.0302 1.0302 1.1709 1.1709 1.1738
1.1105 1.1105 0.9267 0.9267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.77321435
-Hartree energ DENC = -3115.43850064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79285984
PAW double counting = 5762.10415864 -5700.59277089
entropy T*S EENTRO = 0.01528883
eigenvalues EBANDS = -563.88965233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60025100 eV
energy without entropy = -90.61553983 energy(sigma->0) = -90.60534728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2742253E-04 (-0.4892223E-06)
number of electron 49.9999926 magnetization
augmentation part 2.0520493 magnetization
Broyden mixing:
rms(total) = 0.24306E-03 rms(broyden)= 0.24293E-03
rms(prec ) = 0.31576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0938
7.8934 4.7671 2.7362 2.7362 2.2838 1.7802 1.0446 1.0446 1.1487 1.1487
1.0701 1.0701 0.8945 0.8945 0.8950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.77321435
-Hartree energ DENC = -3115.44541621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79335474
PAW double counting = 5762.36245067 -5700.85114151
entropy T*S EENTRO = 0.01528658
eigenvalues EBANDS = -563.88317824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60027842 eV
energy without entropy = -90.61556500 energy(sigma->0) = -90.60537395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1888779E-04 (-0.2777982E-06)
number of electron 49.9999926 magnetization
augmentation part 2.0520448 magnetization
Broyden mixing:
rms(total) = 0.20722E-03 rms(broyden)= 0.20720E-03
rms(prec ) = 0.25720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0491
7.9552 4.8653 2.9247 2.6945 2.0838 1.8571 1.1341 1.1341 1.0184 1.0184
0.9181 0.9181 1.1103 1.1103 1.0212 1.0212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.77321435
-Hartree energ DENC = -3115.44852687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79354883
PAW double counting = 5762.28291969 -5700.77165919
entropy T*S EENTRO = 0.01528509
eigenvalues EBANDS = -563.88023039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60029731 eV
energy without entropy = -90.61558240 energy(sigma->0) = -90.60539234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1504103E-05 (-0.4822080E-07)
number of electron 49.9999926 magnetization
augmentation part 2.0520448 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.77321435
-Hartree energ DENC = -3115.44707938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79341287
PAW double counting = 5762.16726441 -5700.65596295
entropy T*S EENTRO = 0.01528447
eigenvalues EBANDS = -563.88158377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60029881 eV
energy without entropy = -90.61558329 energy(sigma->0) = -90.60539364
--------------------------------------------------------------------------------------------------------
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 -79.6537 2 -79.6558 3 -79.6906 4 -79.5178 5 -93.1525
6 -93.1136 7 -93.1154 8 -93.3075 9 -39.6079 10 -39.5863
11 -39.6855 12 -39.6790 13 -39.7778 14 -39.6237 15 -40.5665
16 -39.6831 17 -39.6386 18 -40.6651
E-fermi : -5.6781 XC(G=0): -2.5688 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2665 2.00000
2 -23.7612 2.00000
3 -23.6461 2.00000
4 -23.1194 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
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-16.755 20.559 0.048 0.033 -0.005 -0.061 -0.042 0.006
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-0.026 0.033 0.009 -10.236 0.051 -0.012 12.643 -0.069
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total augmentation occupancy for first ion, spin component: 1
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0.136 0.125 2.271 -0.025 0.090 0.283 -0.014 0.062
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-0.007 -0.003 0.062 -0.070 0.419 0.018 -0.019 0.079
------------------------ 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 388.34908 1308.89698 -551.47500 -68.47315 -79.69572 -590.75134
Hartree 1033.75932 1741.24402 340.44101 -51.07330 -57.08377 -394.19689
E(xc) -204.15752 -203.71067 -204.86241 -0.07441 0.03777 -0.42533
Local -1995.02129 -3609.27488 -382.70777 118.35943 137.15930 970.19419
n-local 15.27663 14.00602 14.85860 1.29587 -1.23643 0.15266
augment 7.27654 7.03393 8.05322 -0.12010 0.11741 0.50806
Kinetic 740.19945 734.58769 764.86572 -1.94701 1.44821 15.27826
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7847307 0.3161470 -3.2935705 -2.0326732 0.7467666 0.7596141
in kB -10.8703417 0.5065236 -5.2768840 -3.2567030 1.1964525 1.2170364
external PRESSURE = -5.2135674 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
-----------------------------------------------------------------------------------------------
-.469E+02 0.190E+03 0.790E+02 0.485E+02 -.206E+03 -.897E+02 -.157E+01 0.156E+02 0.108E+02 0.532E-04 -.433E-03 -.136E-03
-.181E+03 -.633E+02 0.289E+02 0.192E+03 0.681E+02 -.206E+02 -.105E+02 -.497E+01 -.847E+01 0.148E-04 0.327E-03 0.609E-04
0.114E+03 0.697E+02 -.174E+03 -.118E+03 -.755E+02 0.190E+03 0.334E+01 0.560E+01 -.160E+02 -.197E-03 -.133E-04 0.613E-03
0.150E+03 -.120E+03 0.925E+02 -.168E+03 0.124E+03 -.111E+03 0.181E+02 -.471E+01 0.183E+02 0.471E-03 0.189E-03 0.258E-03
0.102E+03 0.154E+03 -.110E+02 -.104E+03 -.156E+03 0.108E+02 0.236E+01 0.224E+01 0.196E+00 0.402E-04 0.276E-03 0.276E-03
-.173E+03 0.794E+02 0.524E+02 0.175E+03 -.793E+02 -.533E+02 -.286E+01 -.660E-01 0.913E+00 -.150E-03 -.225E-04 0.321E-04
0.100E+03 -.900E+02 -.144E+03 -.992E+02 0.921E+02 0.147E+03 -.900E+00 -.210E+01 -.254E+01 -.373E-05 -.612E-03 0.572E-03
-.550E+02 -.156E+03 0.825E+02 0.594E+02 0.157E+03 -.861E+02 -.474E+01 -.156E+01 0.360E+01 0.415E-03 0.107E-03 -.103E-03
0.759E+01 0.398E+02 -.319E+02 -.748E+01 -.420E+02 0.338E+02 -.776E-01 0.233E+01 -.207E+01 -.961E-05 -.380E-04 0.423E-04
0.413E+02 0.209E+02 0.303E+02 -.434E+02 -.213E+02 -.324E+02 0.223E+01 0.379E+00 0.216E+01 -.106E-04 -.220E-04 0.274E-05
-.280E+02 0.147E+02 0.467E+02 0.290E+02 -.153E+02 -.497E+02 -.943E+00 0.496E+00 0.301E+01 0.183E-04 -.231E-04 -.582E-04
-.446E+02 0.153E+02 -.261E+02 0.467E+02 -.160E+02 0.282E+02 -.221E+01 0.487E+00 -.222E+01 0.229E-04 -.208E-06 0.323E-04
0.462E+02 -.166E+02 -.239E+02 -.489E+02 0.173E+02 0.245E+02 0.292E+01 -.634E+00 -.953E+00 0.179E-05 -.262E-04 0.829E-04
-.164E+02 -.255E+02 -.489E+02 0.186E+02 0.268E+02 0.513E+02 -.209E+01 -.135E+01 -.200E+01 -.162E-05 0.317E-05 0.658E-04
-.129E+02 -.334E+02 -.110E+02 0.161E+02 0.353E+02 0.125E+02 -.400E+01 -.162E+01 -.180E+01 0.214E-04 0.610E-04 0.918E-05
-.142E+01 -.233E+02 0.506E+02 0.909E+00 0.240E+02 -.536E+02 0.361E+00 -.928E+00 0.301E+01 0.331E-04 0.555E-04 -.386E-04
-.354E+02 -.385E+02 -.808E+01 0.369E+02 0.404E+02 0.943E+01 -.214E+01 -.191E+01 -.965E+00 -.425E-04 0.256E-04 -.209E-04
0.305E+02 -.269E+02 0.964E+01 -.340E+02 0.260E+02 -.110E+02 0.420E+01 0.155E+01 0.167E+01 0.508E-04 0.994E-04 0.178E-04
-----------------------------------------------------------------------------------------------
-.157E+01 -.880E+01 -.667E+01 -.711E-13 0.153E-12 0.000E+00 0.155E+01 0.879E+01 0.666E+01 0.729E-03 -.451E-04 0.171E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75327 2.25662 4.85297 0.039175 -0.020441 0.140562
5.72505 4.76494 4.72587 0.117770 -0.094528 -0.183467
3.00030 3.53155 6.50846 -0.005858 -0.185904 0.117810
3.29441 5.76857 5.05210 0.852101 -0.012252 -0.271347
3.31386 2.16429 5.65205 -0.024188 -0.096616 -0.003625
6.09227 3.18078 4.58764 -0.210874 -0.018450 0.006002
2.85418 5.16130 6.52812 0.142128 0.032330 -0.020148
4.86613 6.13275 4.47971 -0.427332 -0.234565 -0.060777
3.35523 1.03831 6.64304 0.031467 0.154422 -0.201750
2.24398 1.97833 4.62243 0.102188 -0.032320 0.106737
6.54171 2.93583 3.19293 0.087145 -0.144323 0.027586
7.13203 2.92894 5.62517 -0.025781 -0.165409 -0.097918
1.45221 5.47872 6.95107 0.156135 0.055700 -0.335957
3.82235 5.77579 7.46436 0.077145 -0.090388 0.356628
3.89379 8.10496 5.31358 -0.789102 0.363818 -0.293260
4.68081 6.54484 3.05929 -0.144818 -0.232915 0.012488
5.86585 7.12809 5.02338 -0.722513 -0.004153 0.384754
3.21342 7.85055 5.02840 0.745213 0.725997 0.315681
-----------------------------------------------------------------------------------
total drift: -0.020247 -0.011085 -0.011022
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.6002988124 eV
energy without entropy= -90.6155832850 energy(sigma->0) = -90.60539364
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.970 0.005 4.210
2 1.234 2.989 0.005 4.227
3 1.235 2.979 0.005 4.219
4 1.245 2.936 0.006 4.187
5 0.670 0.945 0.302 1.918
6 0.673 0.956 0.309 1.938
7 0.673 0.960 0.304 1.938
8 0.669 0.925 0.283 1.877
9 0.150 0.001 0.000 0.151
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.154 0.001 0.000 0.155
15 0.155 0.001 0.000 0.156
16 0.151 0.001 0.000 0.152
17 0.149 0.001 0.000 0.149
18 0.150 0.001 0.000 0.152
--------------------------------------------------
tot 9.15 15.67 1.22 26.04
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.125
User time (sec): 157.381
System time (sec): 0.744
Elapsed time (sec): 158.283
Maximum memory used (kb): 892636.
Average memory used (kb): N/A
Minor page faults: 149625
Major page faults: 0
Voluntary context switches: 2686