iterations/neb0_image09_iter89_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 00:37:41
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.213 0.495- 5 1.64 6 1.64
2 0.561 0.452 0.401- 6 1.64 8 1.64
3 0.328 0.354 0.676- 7 1.64 5 1.65
4 0.368 0.584 0.539- 7 1.64 8 1.65
5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.297 0.516 0.670- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.340 0.102 0.681- 5 1.48
10 0.218 0.210 0.495- 5 1.49
11 0.659 0.233 0.325- 6 1.48
12 0.702 0.306 0.557- 6 1.49
13 0.150 0.538 0.656- 7 1.49
14 0.351 0.576 0.794- 7 1.49
15 0.323 0.879 0.414- 18 0.75
16 0.476 0.679 0.330- 8 1.48
17 0.612 0.664 0.535- 8 1.49
18 0.306 0.852 0.482- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472236560 0.213441890 0.494919300
0.560523510 0.452027350 0.401033710
0.328228740 0.354460710 0.676133180
0.368344750 0.584413390 0.538849220
0.335757890 0.216285260 0.586248130
0.603122210 0.299499590 0.444945270
0.296781090 0.515786330 0.669521630
0.507041410 0.599332870 0.450813080
0.339664270 0.101835600 0.680770850
0.218226780 0.209513680 0.494811040
0.659131020 0.232570060 0.325011340
0.701870460 0.305665210 0.556599760
0.150285490 0.538079800 0.656177730
0.351372100 0.575728840 0.794240200
0.323363770 0.879250670 0.413996870
0.475961710 0.678945460 0.329721830
0.611721890 0.663630870 0.535347370
0.306452490 0.852050380 0.481917450
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)
0.47223656 0.21344189 0.49491930
0.56052351 0.45202735 0.40103371
0.32822874 0.35446071 0.67613318
0.36834475 0.58441339 0.53884922
0.33575789 0.21628526 0.58624813
0.60312221 0.29949959 0.44494527
0.29678109 0.51578633 0.66952163
0.50704141 0.59933287 0.45081308
0.33966427 0.10183560 0.68077085
0.21822678 0.20951368 0.49481104
0.65913102 0.23257006 0.32501134
0.70187046 0.30566521 0.55659976
0.15028549 0.53807980 0.65617773
0.35137210 0.57572884 0.79424020
0.32336377 0.87925067 0.41399687
0.47596171 0.67894546 0.32972183
0.61172189 0.66363087 0.53534737
0.30645249 0.85205038 0.48191745
position of ions in cartesian coordinates (Angst):
4.72236560 2.13441890 4.94919300
5.60523510 4.52027350 4.01033710
3.28228740 3.54460710 6.76133180
3.68344750 5.84413390 5.38849220
3.35757890 2.16285260 5.86248130
6.03122210 2.99499590 4.44945270
2.96781090 5.15786330 6.69521630
5.07041410 5.99332870 4.50813080
3.39664270 1.01835600 6.80770850
2.18226780 2.09513680 4.94811040
6.59131020 2.32570060 3.25011340
7.01870460 3.05665210 5.56599760
1.50285490 5.38079800 6.56177730
3.51372100 5.75728840 7.94240200
3.23363770 8.79250670 4.13996870
4.75961710 6.78945460 3.29721830
6.11721890 6.63630870 5.35347370
3.06452490 8.52050380 4.81917450
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1343
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3744705E+03 (-0.1427999E+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 = 1075.92718661
-Hartree energ DENC = -2867.59055368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07408854
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01781929
eigenvalues EBANDS = -266.68290625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.47045250 eV
energy without entropy = 374.45263321 energy(sigma->0) = 374.46451274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3719730E+03 (-0.3596231E+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 = 1075.92718661
-Hartree energ DENC = -2867.59055368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07408854
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00509869
eigenvalues EBANDS = -638.64318952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.49744863 eV
energy without entropy = 2.49234994 energy(sigma->0) = 2.49574907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9917618E+02 (-0.9883677E+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 = 1075.92718661
-Hartree energ DENC = -2867.59055368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07408854
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01449332
eigenvalues EBANDS = -737.82875959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.67872681 eV
energy without entropy = -96.69322013 energy(sigma->0) = -96.68355792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4541541E+01 (-0.4532189E+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 = 1075.92718661
-Hartree energ DENC = -2867.59055368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07408854
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01877301
eigenvalues EBANDS = -742.37458071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22026823 eV
energy without entropy = -101.23904125 energy(sigma->0) = -101.22652590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9005831E-01 (-0.9001932E-01)
number of electron 49.9999999 magnetization
augmentation part 2.6975565 magnetization
Broyden mixing:
rms(total) = 0.22661E+01 rms(broyden)= 0.22652E+01
rms(prec ) = 0.27694E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92718661
-Hartree energ DENC = -2867.59055368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07408854
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01844595
eigenvalues EBANDS = -742.46431195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31032654 eV
energy without entropy = -101.32877249 energy(sigma->0) = -101.31647519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8644290E+01 (-0.3083919E+01)
number of electron 49.9999999 magnetization
augmentation part 2.1290181 magnetization
Broyden mixing:
rms(total) = 0.11888E+01 rms(broyden)= 0.11884E+01
rms(prec ) = 0.13211E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1887
1.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92718661
-Hartree energ DENC = -2969.42812987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89953725
PAW double counting = 3152.20442517 -3090.59113750
entropy T*S EENTRO = 0.01727216
eigenvalues EBANDS = -637.33034131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66603629 eV
energy without entropy = -92.68330845 energy(sigma->0) = -92.67179368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8653084E+00 (-0.1712130E+00)
number of electron 49.9999998 magnetization
augmentation part 2.0432442 magnetization
Broyden mixing:
rms(total) = 0.47958E+00 rms(broyden)= 0.47952E+00
rms(prec ) = 0.58365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
1.1132 1.4402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92718661
-Hartree energ DENC = -2995.75195767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07237534
PAW double counting = 4862.08982997 -4800.59955084
entropy T*S EENTRO = 0.01544647
eigenvalues EBANDS = -612.18920896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80072788 eV
energy without entropy = -91.81617435 energy(sigma->0) = -91.80587670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3768600E+00 (-0.5462846E-01)
number of electron 49.9999998 magnetization
augmentation part 2.0623180 magnetization
Broyden mixing:
rms(total) = 0.16261E+00 rms(broyden)= 0.16259E+00
rms(prec ) = 0.22196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.1936 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92718661
-Hartree energ DENC = -3011.41595966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37532527
PAW double counting = 5630.57203696 -5569.09223732
entropy T*S EENTRO = 0.01430581
eigenvalues EBANDS = -597.43967678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42386792 eV
energy without entropy = -91.43817373 energy(sigma->0) = -91.42863652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8213921E-01 (-0.1303966E-01)
number of electron 49.9999998 magnetization
augmentation part 2.0643757 magnetization
Broyden mixing:
rms(total) = 0.42393E-01 rms(broyden)= 0.42372E-01
rms(prec ) = 0.85841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5845
2.4469 1.0961 1.0961 1.6990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92718661
-Hartree energ DENC = -3027.20580814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37736957
PAW double counting = 5930.18221655 -5868.75518469
entropy T*S EENTRO = 0.01429099
eigenvalues EBANDS = -582.51695080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34172871 eV
energy without entropy = -91.35601970 energy(sigma->0) = -91.34649237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8894352E-02 (-0.4558775E-02)
number of electron 49.9999998 magnetization
augmentation part 2.0537886 magnetization
Broyden mixing:
rms(total) = 0.30255E-01 rms(broyden)= 0.30243E-01
rms(prec ) = 0.53299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6505
2.4887 2.4887 0.9522 1.1615 1.1615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92718661
-Hartree energ DENC = -3037.22886546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76926978
PAW double counting = 5942.97688139 -5881.56466312
entropy T*S EENTRO = 0.01462707
eigenvalues EBANDS = -572.86242182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33283435 eV
energy without entropy = -91.34746143 energy(sigma->0) = -91.33771005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4521257E-02 (-0.1290074E-02)
number of electron 49.9999998 magnetization
augmentation part 2.0610876 magnetization
Broyden mixing:
rms(total) = 0.14419E-01 rms(broyden)= 0.14411E-01
rms(prec ) = 0.29948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6701
2.8152 1.9699 1.9699 0.9504 1.1576 1.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92718661
-Hartree energ DENC = -3038.40834100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67087832
PAW double counting = 5860.21369741 -5798.75396238
entropy T*S EENTRO = 0.01455735
eigenvalues EBANDS = -571.63652312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33735561 eV
energy without entropy = -91.35191297 energy(sigma->0) = -91.34220806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3015739E-02 (-0.3028798E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0615471 magnetization
Broyden mixing:
rms(total) = 0.11508E-01 rms(broyden)= 0.11507E-01
rms(prec ) = 0.19578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7813
3.6137 2.5596 2.0061 0.9869 1.0065 1.1482 1.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92718661
-Hartree energ DENC = -3041.46652465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77197750
PAW double counting = 5878.57968874 -5817.11687810
entropy T*S EENTRO = 0.01450849
eigenvalues EBANDS = -568.68548115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34037135 eV
energy without entropy = -91.35487984 energy(sigma->0) = -91.34520751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3752613E-02 (-0.1542100E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0588962 magnetization
Broyden mixing:
rms(total) = 0.43575E-02 rms(broyden)= 0.43540E-02
rms(prec ) = 0.88094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8665
4.4340 2.5443 2.1764 1.4582 0.9522 1.0421 1.1622 1.1622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92718661
-Hartree energ DENC = -3043.06594216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78802427
PAW double counting = 5879.89290158 -5818.43163039
entropy T*S EENTRO = 0.01455626
eigenvalues EBANDS = -567.10437131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34412396 eV
energy without entropy = -91.35868022 energy(sigma->0) = -91.34897605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3339361E-02 (-0.5939721E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0585216 magnetization
Broyden mixing:
rms(total) = 0.34939E-02 rms(broyden)= 0.34919E-02
rms(prec ) = 0.56046E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9208
5.4817 2.6618 2.3474 1.5387 0.9196 1.0919 1.0919 1.0773 1.0773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92718661
-Hartree energ DENC = -3043.68733507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79518020
PAW double counting = 5886.23383251 -5824.77344667
entropy T*S EENTRO = 0.01458825
eigenvalues EBANDS = -566.49262034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34746332 eV
energy without entropy = -91.36205158 energy(sigma->0) = -91.35232608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1508935E-02 (-0.1520215E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0579887 magnetization
Broyden mixing:
rms(total) = 0.36289E-02 rms(broyden)= 0.36285E-02
rms(prec ) = 0.49766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9819
6.1707 2.7769 2.3825 1.9232 1.2203 1.2203 0.9479 0.9479 1.1147 1.1147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92718661
-Hartree energ DENC = -3043.90385388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80042805
PAW double counting = 5887.59190615 -5826.13330300
entropy T*S EENTRO = 0.01456716
eigenvalues EBANDS = -566.28105454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34897226 eV
energy without entropy = -91.36353942 energy(sigma->0) = -91.35382798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1295492E-02 (-0.3571906E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0592875 magnetization
Broyden mixing:
rms(total) = 0.20117E-02 rms(broyden)= 0.20092E-02
rms(prec ) = 0.27683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0017
6.8878 3.1958 2.5231 1.9966 1.1516 1.1516 1.1555 0.9593 0.9593 1.0193
1.0193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92718661
-Hartree energ DENC = -3043.72337209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78472380
PAW double counting = 5879.63246643 -5818.17074814
entropy T*S EENTRO = 0.01453588
eigenvalues EBANDS = -566.45021144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35026775 eV
energy without entropy = -91.36480363 energy(sigma->0) = -91.35511304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2792991E-03 (-0.5072665E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0593081 magnetization
Broyden mixing:
rms(total) = 0.13535E-02 rms(broyden)= 0.13532E-02
rms(prec ) = 0.17630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9898
7.0122 3.3191 2.5654 2.2472 1.5162 1.0893 1.0893 1.0999 1.0999 0.9191
0.9602 0.9602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92718661
-Hartree energ DENC = -3043.73504205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78503465
PAW double counting = 5880.99543367 -5819.53430419
entropy T*S EENTRO = 0.01455505
eigenvalues EBANDS = -566.43856198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35054705 eV
energy without entropy = -91.36510211 energy(sigma->0) = -91.35539874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.2784564E-03 (-0.5201346E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0592245 magnetization
Broyden mixing:
rms(total) = 0.11231E-02 rms(broyden)= 0.11226E-02
rms(prec ) = 0.13968E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0315
7.3250 4.0872 2.5647 2.4485 1.8438 1.1481 1.1481 1.0636 1.0636 0.9209
0.9209 0.9374 0.9374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92718661
-Hartree energ DENC = -3043.69436304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78315645
PAW double counting = 5880.96262845 -5819.50133133
entropy T*S EENTRO = 0.01456200
eigenvalues EBANDS = -566.47781584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35082551 eV
energy without entropy = -91.36538751 energy(sigma->0) = -91.35567951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7038482E-04 (-0.8894728E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0590372 magnetization
Broyden mixing:
rms(total) = 0.51903E-03 rms(broyden)= 0.51887E-03
rms(prec ) = 0.67638E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0320
7.6244 4.3165 2.7312 2.4102 1.9172 1.0401 1.0401 1.1661 1.1661 1.0601
1.0601 0.9489 0.9835 0.9835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92718661
-Hartree energ DENC = -3043.70973705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78451582
PAW double counting = 5881.95754180 -5820.49674096
entropy T*S EENTRO = 0.01455885
eigenvalues EBANDS = -566.46337216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35089589 eV
energy without entropy = -91.36545474 energy(sigma->0) = -91.35574884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.3686750E-04 (-0.1148878E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0589210 magnetization
Broyden mixing:
rms(total) = 0.23960E-03 rms(broyden)= 0.23885E-03
rms(prec ) = 0.32899E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0315
7.7808 4.6161 2.6714 2.6714 1.8054 1.8054 1.0080 1.0080 1.1190 1.1190
1.0551 1.0551 0.9267 0.9267 0.9038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92718661
-Hartree energ DENC = -3043.71830453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78518215
PAW double counting = 5882.13655263 -5820.67586811
entropy T*S EENTRO = 0.01455294
eigenvalues EBANDS = -566.45538564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35093276 eV
energy without entropy = -91.36548570 energy(sigma->0) = -91.35578374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1829239E-04 (-0.3162343E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0589391 magnetization
Broyden mixing:
rms(total) = 0.25862E-03 rms(broyden)= 0.25858E-03
rms(prec ) = 0.32429E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0318
7.8963 4.8129 2.7209 2.7209 2.1272 1.8491 1.0329 1.0329 1.1777 1.1777
1.0798 1.0798 0.9378 0.9378 0.9624 0.9624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92718661
-Hartree energ DENC = -3043.71023109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78470895
PAW double counting = 5882.15601831 -5820.69529112
entropy T*S EENTRO = 0.01455304
eigenvalues EBANDS = -566.46304695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35095105 eV
energy without entropy = -91.36550409 energy(sigma->0) = -91.35580206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.5058184E-05 (-0.8720133E-07)
number of electron 49.9999998 magnetization
augmentation part 2.0589391 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92718661
-Hartree energ DENC = -3043.71254774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78486097
PAW double counting = 5882.22397239 -5820.76324690
entropy T*S EENTRO = 0.01455467
eigenvalues EBANDS = -566.46088731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35095611 eV
energy without entropy = -91.36551078 energy(sigma->0) = -91.35580767
--------------------------------------------------------------------------------------------------------
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 -79.6867 2 -79.7200 3 -79.7190 4 -79.7344 5 -93.1481
6 -93.1360 7 -93.1433 8 -93.1646 9 -39.6908 10 -39.6630
11 -39.6887 12 -39.6377 13 -39.6841 14 -39.6768 15 -40.3928
16 -39.7131 17 -39.6810 18 -40.4021
E-fermi : -5.7284 XC(G=0): -2.5962 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3170 2.00000
2 -23.7942 2.00000
3 -23.7883 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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0.003 -0.004 -0.037 0.066 -10.342 0.049 -0.088 12.784
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total augmentation occupancy for first ion, spin component: 1
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-0.004 -0.002 0.050 -0.089 0.408 0.014 -0.025 0.076
------------------------ 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 78.64708 1250.74088 -253.46289 -76.18268 -64.61447 -727.18032
Hartree 788.23031 1700.18036 555.29874 -56.72633 -41.90143 -470.86449
E(xc) -204.58982 -204.00205 -204.66989 -0.04638 -0.09475 -0.63788
Local -1447.67636 -3511.10673 -886.77343 132.11535 102.64810 1173.32758
n-local 15.20516 14.43782 14.95319 -0.05660 0.06128 0.74371
augment 7.61911 6.96217 7.87235 0.04398 0.08774 0.78648
Kinetic 751.91012 732.55935 756.10696 0.74827 3.71250 23.68911
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1213556 -2.6951584 -3.1419136 -0.1043968 -0.1010391 -0.1358063
in kB -5.0009651 -4.3181216 -5.0339027 -0.1672622 -0.1618825 -0.2175857
external PRESSURE = -4.7843298 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
-----------------------------------------------------------------------------------------------
-.358E+02 0.188E+03 0.581E+02 0.370E+02 -.205E+03 -.663E+02 -.117E+01 0.173E+02 0.820E+01 -.578E-04 0.253E-03 0.301E-03
-.118E+03 -.410E+02 0.168E+03 0.120E+03 0.420E+02 -.186E+03 -.206E+01 -.989E+00 0.188E+02 0.163E-03 0.189E-03 -.452E-03
0.718E+02 0.544E+02 -.190E+03 -.670E+02 -.593E+02 0.209E+03 -.473E+01 0.481E+01 -.189E+02 -.766E-04 0.156E-04 0.426E-03
0.951E+02 -.156E+03 0.212E+02 -.108E+03 0.167E+03 -.301E+02 0.130E+02 -.105E+02 0.880E+01 0.492E-04 0.953E-04 0.101E-03
0.113E+03 0.140E+03 -.252E+02 -.116E+03 -.142E+03 0.252E+02 0.245E+01 0.238E+01 0.711E-01 -.491E-03 0.304E-03 0.616E-03
-.168E+03 0.768E+02 0.406E+02 0.171E+03 -.779E+02 -.405E+02 -.339E+01 0.105E+01 -.810E-01 0.311E-03 0.795E-03 -.319E-03
0.111E+03 -.886E+02 -.130E+03 -.113E+03 0.902E+02 0.132E+03 0.165E+01 -.167E+01 -.207E+01 0.104E-03 -.334E-03 0.101E-03
-.798E+02 -.152E+03 0.579E+02 0.817E+02 0.155E+03 -.585E+02 -.195E+01 -.300E+01 0.687E+00 0.123E-03 -.419E-03 -.165E-03
0.829E+01 0.402E+02 -.325E+02 -.820E+01 -.427E+02 0.345E+02 -.894E-01 0.247E+01 -.205E+01 -.476E-04 -.156E-04 0.452E-04
0.458E+02 0.167E+02 0.251E+02 -.483E+02 -.168E+02 -.270E+02 0.248E+01 0.155E+00 0.194E+01 -.397E-04 0.771E-05 0.426E-04
-.300E+02 0.253E+02 0.394E+02 0.312E+02 -.268E+02 -.421E+02 -.122E+01 0.145E+01 0.261E+01 0.383E-04 0.192E-04 -.598E-04
-.458E+02 0.736E+01 -.282E+02 0.479E+02 -.723E+01 0.306E+02 -.208E+01 -.117E+00 -.235E+01 0.420E-04 0.464E-04 0.240E-04
0.514E+02 -.145E+02 -.865E+01 -.546E+02 0.149E+02 0.836E+01 0.313E+01 -.478E+00 0.288E+00 -.795E-05 -.244E-04 0.493E-04
-.512E+01 -.248E+02 -.485E+02 0.629E+01 0.261E+02 0.511E+02 -.117E+01 -.128E+01 -.267E+01 0.146E-05 -.170E-05 0.305E-04
0.514E+01 -.128E+02 0.286E+02 -.403E+01 0.146E+02 -.332E+02 -.113E+01 -.181E+01 0.458E+01 0.253E-04 -.110E-04 0.437E-04
0.858E+00 -.321E+02 0.428E+02 -.154E+01 0.339E+02 -.454E+02 0.685E+00 -.174E+01 0.265E+01 0.278E-04 0.507E-05 -.279E-04
-.399E+02 -.318E+02 -.192E+02 0.421E+02 0.332E+02 0.210E+02 -.221E+01 -.136E+01 -.178E+01 -.131E-04 -.112E-04 -.819E-05
0.163E+02 -.370E+01 -.127E+02 -.174E+02 0.188E+01 0.173E+02 0.115E+01 0.185E+01 -.456E+01 0.407E-04 0.198E-04 -.752E-05
-----------------------------------------------------------------------------------------------
-.342E+01 -.846E+01 -.141E+02 0.142E-13 0.155E-13 -.568E-13 0.341E+01 0.843E+01 0.141E+02 0.192E-03 0.934E-03 0.741E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72237 2.13442 4.94919 0.027475 0.026717 -0.024599
5.60524 4.52027 4.01034 -0.007046 0.028858 0.020918
3.28229 3.54461 6.76133 0.002736 -0.089084 -0.057978
3.68345 5.84413 5.38849 0.162301 0.032033 -0.139380
3.35758 2.16285 5.86248 -0.021106 0.038645 0.042443
6.03122 2.99500 4.44945 -0.001617 -0.051212 0.010454
2.96781 5.15786 6.69522 -0.063566 -0.019538 0.100718
5.07041 5.99333 4.50813 -0.070226 -0.044010 0.055426
3.39664 1.01836 6.80771 0.000012 0.003265 -0.001883
2.18227 2.09514 4.94811 0.009417 -0.001842 0.017098
6.59131 2.32570 3.25011 -0.010531 -0.021270 -0.000895
7.01870 3.05665 5.56600 -0.001073 0.022197 -0.015189
1.50285 5.38080 6.56178 0.011144 0.002030 -0.000641
3.51372 5.75729 7.94240 -0.005663 0.002191 0.000158
3.23364 8.79251 4.13997 -0.011638 0.054623 0.002036
4.75962 6.78945 3.29722 0.008273 -0.014740 -0.004214
6.11722 6.63631 5.35347 -0.006971 -0.000773 -0.002724
3.06452 8.52050 4.81917 -0.021921 0.031910 -0.001749
-----------------------------------------------------------------------------------
total drift: -0.011944 -0.030758 -0.006271
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3509561102 eV
energy without entropy= -91.3655107780 energy(sigma->0) = -91.35580767
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.005 4.215
2 1.236 2.973 0.005 4.214
3 1.237 2.969 0.005 4.211
4 1.236 2.973 0.005 4.214
5 0.672 0.954 0.303 1.930
6 0.672 0.956 0.306 1.934
7 0.673 0.958 0.307 1.938
8 0.673 0.954 0.303 1.929
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.042
User time (sec): 156.202
System time (sec): 0.840
Elapsed time (sec): 157.199
Maximum memory used (kb): 889756.
Average memory used (kb): N/A
Minor page faults: 173264
Major page faults: 0
Voluntary context switches: 2095