iterations/neb0_image08_iter75_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 2024.09.29 23:58:36
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 0.218 0.489- 5 1.64 6 1.64
2 0.557 0.459 0.402- 6 1.64 8 1.64
3 0.330 0.354 0.675- 7 1.64 5 1.65
4 0.367 0.586 0.544- 7 1.64 8 1.65
5 0.334 0.221 0.578- 9 1.48 10 1.48 1 1.64 3 1.65
6 0.602 0.307 0.444- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.299 0.515 0.675- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.504 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.331 0.101 0.665- 5 1.48
10 0.218 0.225 0.485- 5 1.48
11 0.663 0.244 0.324- 6 1.48
12 0.696 0.316 0.559- 6 1.49
13 0.152 0.538 0.665- 7 1.49
14 0.356 0.573 0.800- 7 1.49
15 0.333 0.839 0.416- 18 0.75
16 0.473 0.684 0.333- 8 1.48
17 0.607 0.670 0.539- 8 1.49
18 0.317 0.817 0.486- 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)
0.471712980 0.217911280 0.488955750
0.556703140 0.458716780 0.401520360
0.330435290 0.353923970 0.675331890
0.367142010 0.585862210 0.543620620
0.334040770 0.221019940 0.578031020
0.602096760 0.307127580 0.443927470
0.298661700 0.515253390 0.674505950
0.503727440 0.604967970 0.453845780
0.330628470 0.101233410 0.664900880
0.218322300 0.225412820 0.485316930
0.663095560 0.244247520 0.324380640
0.696243310 0.316026510 0.558859180
0.151754860 0.537740400 0.665069650
0.355994810 0.572833340 0.799577830
0.333142850 0.839222330 0.415776790
0.472720810 0.683901110 0.332623910
0.606991760 0.670288310 0.539288780
0.316671290 0.816829110 0.485524540
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)
0.47171298 0.21791128 0.48895575
0.55670314 0.45871678 0.40152036
0.33043529 0.35392397 0.67533189
0.36714201 0.58586221 0.54362062
0.33404077 0.22101994 0.57803102
0.60209676 0.30712758 0.44392747
0.29866170 0.51525339 0.67450595
0.50372744 0.60496797 0.45384578
0.33062847 0.10123341 0.66490088
0.21832230 0.22541282 0.48531693
0.66309556 0.24424752 0.32438064
0.69624331 0.31602651 0.55885918
0.15175486 0.53774040 0.66506965
0.35599481 0.57283334 0.79957783
0.33314285 0.83922233 0.41577679
0.47272081 0.68390111 0.33262391
0.60699176 0.67028831 0.53928878
0.31667129 0.81682911 0.48552454
position of ions in cartesian coordinates (Angst):
4.71712980 2.17911280 4.88955750
5.56703140 4.58716780 4.01520360
3.30435290 3.53923970 6.75331890
3.67142010 5.85862210 5.43620620
3.34040770 2.21019940 5.78031020
6.02096760 3.07127580 4.43927470
2.98661700 5.15253390 6.74505950
5.03727440 6.04967970 4.53845780
3.30628470 1.01233410 6.64900880
2.18322300 2.25412820 4.85316930
6.63095560 2.44247520 3.24380640
6.96243310 3.16026510 5.58859180
1.51754860 5.37740400 6.65069650
3.55994810 5.72833340 7.99577830
3.33142850 8.39222330 4.15776790
4.72720810 6.83901110 3.32623910
6.06991760 6.70288310 5.39288780
3.16671290 8.16829110 4.85524540
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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) : 0.3767022E+03 (-0.1428456E+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 = 1105.97290222
-Hartree energ DENC = -2895.88326464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26825129
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00624152
eigenvalues EBANDS = -266.38672292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.70222546 eV
energy without entropy = 376.69598394 energy(sigma->0) = 376.70014495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3728419E+03 (-0.3592998E+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 = 1105.97290222
-Hartree energ DENC = -2895.88326464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26825129
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00479231
eigenvalues EBANDS = -639.22714241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.86035676 eV
energy without entropy = 3.85556445 energy(sigma->0) = 3.85875933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1007073E+03 (-0.1003763E+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 = 1105.97290222
-Hartree energ DENC = -2895.88326464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26825129
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01546263
eigenvalues EBANDS = -739.94515218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.84698269 eV
energy without entropy = -96.86244532 energy(sigma->0) = -96.85213690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4300283E+01 (-0.4290516E+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 = 1105.97290222
-Hartree energ DENC = -2895.88326464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26825129
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02040090
eigenvalues EBANDS = -744.25037330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14726554 eV
energy without entropy = -101.16766644 energy(sigma->0) = -101.15406584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8397303E-01 (-0.8393682E-01)
number of electron 49.9999967 magnetization
augmentation part 2.6991673 magnetization
Broyden mixing:
rms(total) = 0.22778E+01 rms(broyden)= 0.22769E+01
rms(prec ) = 0.27795E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.97290222
-Hartree energ DENC = -2895.88326464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26825129
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01999681
eigenvalues EBANDS = -744.33394224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23123857 eV
energy without entropy = -101.25123538 energy(sigma->0) = -101.23790418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8650679E+01 (-0.3082032E+01)
number of electron 49.9999969 magnetization
augmentation part 2.1320789 magnetization
Broyden mixing:
rms(total) = 0.11929E+01 rms(broyden)= 0.11926E+01
rms(prec ) = 0.13255E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1954
1.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.97290222
-Hartree energ DENC = -2997.96618399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.07553021
PAW double counting = 3168.99326676 -3107.38862029
entropy T*S EENTRO = 0.01907785
eigenvalues EBANDS = -638.92168307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.58055912 eV
energy without entropy = -92.59963697 energy(sigma->0) = -92.58691840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8728073E+00 (-0.1700714E+00)
number of electron 49.9999969 magnetization
augmentation part 2.0450412 magnetization
Broyden mixing:
rms(total) = 0.48136E+00 rms(broyden)= 0.48130E+00
rms(prec ) = 0.58587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
1.1134 1.4456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.97290222
-Hartree energ DENC = -3024.90140305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.26225740
PAW double counting = 4908.12841226 -4846.65531859
entropy T*S EENTRO = 0.01669539
eigenvalues EBANDS = -613.16644865
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70775183 eV
energy without entropy = -91.72444722 energy(sigma->0) = -91.71331696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3806956E+00 (-0.5547837E-01)
number of electron 49.9999969 magnetization
augmentation part 2.0645963 magnetization
Broyden mixing:
rms(total) = 0.16263E+00 rms(broyden)= 0.16262E+00
rms(prec ) = 0.22260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4713
2.1923 1.1108 1.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.97290222
-Hartree energ DENC = -3040.74051188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.56069036
PAW double counting = 5686.22971032 -5624.76864883
entropy T*S EENTRO = 0.01513209
eigenvalues EBANDS = -598.23148170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32705622 eV
energy without entropy = -91.34218831 energy(sigma->0) = -91.33210025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8382276E-01 (-0.1306194E-01)
number of electron 49.9999970 magnetization
augmentation part 2.0667438 magnetization
Broyden mixing:
rms(total) = 0.42557E-01 rms(broyden)= 0.42534E-01
rms(prec ) = 0.86766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5968
2.4679 1.0971 1.0971 1.7250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.97290222
-Hartree energ DENC = -3056.63444182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55845324
PAW double counting = 5994.13231157 -5932.72502383
entropy T*S EENTRO = 0.01505595
eigenvalues EBANDS = -583.19764198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24323346 eV
energy without entropy = -91.25828941 energy(sigma->0) = -91.24825211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9431058E-02 (-0.4811634E-02)
number of electron 49.9999970 magnetization
augmentation part 2.0557990 magnetization
Broyden mixing:
rms(total) = 0.31118E-01 rms(broyden)= 0.31105E-01
rms(prec ) = 0.54053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6555
2.5056 2.5056 0.9483 1.1590 1.1590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.97290222
-Hartree energ DENC = -3067.06356705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96525547
PAW double counting = 6009.17279422 -5947.78099591
entropy T*S EENTRO = 0.01543043
eigenvalues EBANDS = -573.15077297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23380240 eV
energy without entropy = -91.24923284 energy(sigma->0) = -91.23894588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4807766E-02 (-0.1488667E-02)
number of electron 49.9999970 magnetization
augmentation part 2.0637812 magnetization
Broyden mixing:
rms(total) = 0.16136E-01 rms(broyden)= 0.16127E-01
rms(prec ) = 0.30866E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6821
2.8333 2.0113 2.0113 0.9399 1.1483 1.1483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.97290222
-Hartree energ DENC = -3068.15171311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85259186
PAW double counting = 5916.85821684 -5855.41599387
entropy T*S EENTRO = 0.01534576
eigenvalues EBANDS = -572.00511104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23861017 eV
energy without entropy = -91.25395592 energy(sigma->0) = -91.24372542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2896551E-02 (-0.3255626E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0645342 magnetization
Broyden mixing:
rms(total) = 0.13179E-01 rms(broyden)= 0.13178E-01
rms(prec ) = 0.20990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8026
3.7110 2.6039 1.9768 0.9727 1.0517 1.1509 1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.97290222
-Hartree energ DENC = -3071.15521910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95340517
PAW double counting = 5939.59035362 -5878.14516254
entropy T*S EENTRO = 0.01528897
eigenvalues EBANDS = -569.10822625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24150672 eV
energy without entropy = -91.25679569 energy(sigma->0) = -91.24660304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.3874931E-02 (-0.2301945E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0606984 magnetization
Broyden mixing:
rms(total) = 0.48314E-02 rms(broyden)= 0.48249E-02
rms(prec ) = 0.90486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8599
4.4555 2.5473 2.1900 1.4152 0.9761 0.9971 1.1490 1.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.97290222
-Hartree energ DENC = -3072.89431851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97894866
PAW double counting = 5944.91452215 -5883.47366025
entropy T*S EENTRO = 0.01535528
eigenvalues EBANDS = -567.39428239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24538165 eV
energy without entropy = -91.26073693 energy(sigma->0) = -91.25050008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3102642E-02 (-0.5200641E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0605713 magnetization
Broyden mixing:
rms(total) = 0.37469E-02 rms(broyden)= 0.37457E-02
rms(prec ) = 0.58755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9800
5.7377 2.7218 2.4499 1.6443 0.9152 1.0827 1.0827 1.0928 1.0928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.97290222
-Hartree energ DENC = -3073.48142365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98694010
PAW double counting = 5951.03643920 -5889.59602997
entropy T*S EENTRO = 0.01537188
eigenvalues EBANDS = -566.81783526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24848429 eV
energy without entropy = -91.26385617 energy(sigma->0) = -91.25360825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2103965E-02 (-0.1816728E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0603014 magnetization
Broyden mixing:
rms(total) = 0.35837E-02 rms(broyden)= 0.35835E-02
rms(prec ) = 0.47888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0168
6.3789 2.8019 2.4323 2.0174 1.1887 1.1887 0.9519 0.9519 1.1278 1.1278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.97290222
-Hartree energ DENC = -3073.70692633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98990462
PAW double counting = 5951.60697078 -5890.16831614
entropy T*S EENTRO = 0.01535537
eigenvalues EBANDS = -566.59562996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25058826 eV
energy without entropy = -91.26594362 energy(sigma->0) = -91.25570671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1080081E-02 (-0.3593873E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0618440 magnetization
Broyden mixing:
rms(total) = 0.22169E-02 rms(broyden)= 0.22145E-02
rms(prec ) = 0.29287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0067
6.8538 3.1564 2.5279 2.0019 1.1865 0.9368 0.9368 1.1470 1.1470 1.0901
1.0901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.97290222
-Hartree energ DENC = -3073.45099030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97131767
PAW double counting = 5941.97988703 -5880.53751161
entropy T*S EENTRO = 0.01532518
eigenvalues EBANDS = -566.83774972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25166834 eV
energy without entropy = -91.26699352 energy(sigma->0) = -91.25677673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2665052E-03 (-0.4087867E-05)
number of electron 49.9999970 magnetization
augmentation part 2.0616427 magnetization
Broyden mixing:
rms(total) = 0.13925E-02 rms(broyden)= 0.13923E-02
rms(prec ) = 0.17911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0672
7.1964 3.5985 2.6312 2.2853 1.7663 1.2207 1.2207 1.1187 1.1187 0.9242
0.9242 0.8021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.97290222
-Hartree energ DENC = -3073.49062742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97352606
PAW double counting = 5943.94110819 -5882.49968231
entropy T*S EENTRO = 0.01534409
eigenvalues EBANDS = -566.79965687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25193484 eV
energy without entropy = -91.26727893 energy(sigma->0) = -91.25704954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2676084E-03 (-0.6261769E-05)
number of electron 49.9999970 magnetization
augmentation part 2.0612748 magnetization
Broyden mixing:
rms(total) = 0.99506E-03 rms(broyden)= 0.99444E-03
rms(prec ) = 0.12663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0325
7.3780 4.1274 2.5132 2.5132 1.8340 1.1381 1.1381 1.0560 1.0560 0.9292
0.9292 0.9053 0.9053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.97290222
-Hartree energ DENC = -3073.47931184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97363002
PAW double counting = 5944.84666844 -5883.40555848
entropy T*S EENTRO = 0.01535369
eigenvalues EBANDS = -566.81103769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25220245 eV
energy without entropy = -91.26755614 energy(sigma->0) = -91.25732035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2969856E-04 (-0.7272589E-06)
number of electron 49.9999970 magnetization
augmentation part 2.0612962 magnetization
Broyden mixing:
rms(total) = 0.44727E-03 rms(broyden)= 0.44713E-03
rms(prec ) = 0.56808E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0181
7.5798 4.2472 2.6732 2.3999 1.8996 1.1287 1.1287 1.1343 1.1343 1.0567
1.0567 0.9356 0.9395 0.9395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.97290222
-Hartree energ DENC = -3073.46350754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97287140
PAW double counting = 5944.55935895 -5883.11817550
entropy T*S EENTRO = 0.01534204
eigenvalues EBANDS = -566.82617492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25223215 eV
energy without entropy = -91.26757419 energy(sigma->0) = -91.25734616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.3758315E-04 (-0.1561428E-05)
number of electron 49.9999970 magnetization
augmentation part 2.0612909 magnetization
Broyden mixing:
rms(total) = 0.52521E-03 rms(broyden)= 0.52480E-03
rms(prec ) = 0.66303E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0228
7.7866 4.6043 2.6622 2.6622 1.8136 1.8136 0.9458 0.9458 1.1284 1.1284
1.0942 1.0942 0.9324 0.9324 0.7984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.97290222
-Hartree energ DENC = -3073.46654150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97324610
PAW double counting = 5944.91170985 -5883.47062254
entropy T*S EENTRO = 0.01533532
eigenvalues EBANDS = -566.82345038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25226973 eV
energy without entropy = -91.26760505 energy(sigma->0) = -91.25738150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1963451E-04 (-0.2985524E-06)
number of electron 49.9999970 magnetization
augmentation part 2.0612889 magnetization
Broyden mixing:
rms(total) = 0.42192E-03 rms(broyden)= 0.42190E-03
rms(prec ) = 0.53376E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0162
7.9409 4.8356 2.9022 2.4993 2.0357 2.0357 1.0046 1.0046 1.1378 1.1378
1.0674 1.0674 0.9387 0.9387 0.8562 0.8562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.97290222
-Hartree energ DENC = -3073.46760403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97328218
PAW double counting = 5945.38164232 -5883.94063815
entropy T*S EENTRO = 0.01533830
eigenvalues EBANDS = -566.82236340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25228937 eV
energy without entropy = -91.26762767 energy(sigma->0) = -91.25740213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.5599990E-05 (-0.2946430E-06)
number of electron 49.9999970 magnetization
augmentation part 2.0612889 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.97290222
-Hartree energ DENC = -3073.47619731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97379167
PAW double counting = 5945.79256461 -5884.35168277
entropy T*S EENTRO = 0.01534314
eigenvalues EBANDS = -566.81416772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25229497 eV
energy without entropy = -91.26763810 energy(sigma->0) = -91.25740934
--------------------------------------------------------------------------------------------------------
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 -79.6845 2 -79.6969 3 -79.7120 4 -79.7384 5 -93.1155
6 -93.1077 7 -93.1475 8 -93.1415 9 -39.7100 10 -39.6667
11 -39.7098 12 -39.6438 13 -39.6778 14 -39.6816 15 -40.3567
16 -39.7166 17 -39.6966 18 -40.3801
E-fermi : -5.7464 XC(G=0): -2.5803 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3476 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.679 -16.760 -0.043 -0.021 0.004 0.055 0.027 -0.005
-16.760 20.565 0.055 0.027 -0.005 -0.070 -0.034 0.006
-0.043 0.055 -10.249 0.012 -0.038 12.660 -0.016 0.051
-0.021 0.027 0.012 -10.252 0.063 -0.016 12.663 -0.084
0.004 -0.005 -0.038 0.063 -10.343 0.051 -0.084 12.785
0.055 -0.070 12.660 -0.016 0.051 -15.557 0.021 -0.068
0.027 -0.034 -0.016 12.663 -0.084 0.021 -15.562 0.113
-0.005 0.006 0.051 -0.084 12.785 -0.068 0.113 -15.726
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.153 0.074 -0.014 0.062 0.030 -0.006
0.575 0.141 0.141 0.069 -0.012 0.028 0.014 -0.003
0.153 0.141 2.271 -0.027 0.075 0.282 -0.017 0.052
0.074 0.069 -0.027 2.295 -0.121 -0.017 0.289 -0.085
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-0.006 -0.003 0.052 -0.085 0.411 0.015 -0.024 0.077
------------------------ 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 71.65542 1256.51510 -222.19975 -73.18911 -52.46407 -724.54611
Hartree 785.43380 1706.99376 581.03691 -56.25709 -37.61909 -470.80690
E(xc) -204.78708 -204.17806 -204.85862 -0.07712 -0.06556 -0.62368
Local -1438.01411 -3524.50379 -943.11764 128.91577 87.49808 1171.37822
n-local 15.23425 14.71737 15.27073 0.09589 0.08652 0.48748
augment 7.62950 6.96838 7.81898 0.01090 0.03923 0.77676
Kinetic 753.05539 734.59402 755.72721 -0.03537 2.17369 23.10781
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2597856 -1.3601554 -2.7891269 -0.5361227 -0.3511959 -0.2264140
in kB -3.6205772 -2.1792101 -4.4686758 -0.8589636 -0.5626782 -0.3627554
external PRESSURE = -3.4228210 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
-----------------------------------------------------------------------------------------------
-.367E+02 0.194E+03 0.652E+02 0.382E+02 -.212E+03 -.739E+02 -.147E+01 0.177E+02 0.872E+01 0.574E-04 0.716E-05 0.100E-03
-.117E+03 -.432E+02 0.170E+03 0.119E+03 0.444E+02 -.189E+03 -.122E+01 -.109E+01 0.191E+02 0.530E-04 0.188E-03 -.443E-03
0.681E+02 0.632E+02 -.194E+03 -.626E+02 -.690E+02 0.213E+03 -.549E+01 0.575E+01 -.190E+02 -.117E-04 0.486E-04 0.419E-03
0.972E+02 -.153E+03 0.130E+02 -.110E+03 0.163E+03 -.215E+02 0.132E+02 -.992E+01 0.840E+01 0.147E-03 0.503E-04 0.110E-03
0.118E+03 0.141E+03 -.164E+02 -.121E+03 -.143E+03 0.161E+02 0.272E+01 0.215E+01 0.362E+00 0.105E-03 0.306E-03 0.265E-03
-.172E+03 0.767E+02 0.397E+02 0.175E+03 -.773E+02 -.395E+02 -.322E+01 0.506E+00 -.240E+00 -.256E-03 0.391E-03 -.121E-03
0.109E+03 -.856E+02 -.138E+03 -.111E+03 0.871E+02 0.140E+03 0.156E+01 -.152E+01 -.185E+01 0.175E-03 -.370E-03 0.233E-05
-.810E+02 -.154E+03 0.564E+02 0.829E+02 0.157E+03 -.573E+02 -.183E+01 -.273E+01 0.808E+00 0.338E-04 -.445E-03 -.108E-03
0.109E+02 0.416E+02 -.294E+02 -.110E+02 -.443E+02 0.313E+02 0.759E-01 0.262E+01 -.190E+01 -.236E-04 -.232E-04 0.384E-04
0.463E+02 0.149E+02 0.269E+02 -.489E+02 -.148E+02 -.290E+02 0.248E+01 -.869E-01 0.200E+01 -.202E-04 0.591E-05 0.271E-04
-.315E+02 0.243E+02 0.392E+02 0.329E+02 -.257E+02 -.419E+02 -.133E+01 0.136E+01 0.262E+01 0.175E-04 0.425E-05 -.487E-04
-.458E+02 0.686E+01 -.295E+02 0.479E+02 -.670E+01 0.320E+02 -.199E+01 -.189E+00 -.244E+01 0.205E-04 0.267E-04 0.227E-04
0.516E+02 -.142E+02 -.105E+02 -.547E+02 0.147E+02 0.103E+02 0.313E+01 -.480E+00 0.205E+00 -.147E-04 -.329E-04 0.571E-04
-.606E+01 -.237E+02 -.489E+02 0.725E+01 0.249E+02 0.515E+02 -.121E+01 -.122E+01 -.266E+01 0.808E-05 -.455E-05 0.367E-04
0.662E+01 -.200E+02 0.299E+02 -.560E+01 0.216E+02 -.346E+02 -.109E+01 -.149E+01 0.471E+01 0.346E-04 0.209E-04 0.406E-04
0.428E+00 -.320E+02 0.434E+02 -.109E+01 0.337E+02 -.461E+02 0.678E+00 -.173E+01 0.267E+01 0.302E-04 0.790E-05 -.226E-04
-.401E+02 -.322E+02 -.197E+02 0.423E+02 0.336E+02 0.215E+02 -.217E+01 -.139E+01 -.180E+01 -.153E-04 -.940E-05 -.603E-05
0.179E+02 -.145E+02 -.127E+02 -.192E+02 0.131E+02 0.174E+02 0.115E+01 0.154E+01 -.470E+01 0.436E-04 0.371E-04 0.870E-05
-----------------------------------------------------------------------------------------------
-.392E+01 -.979E+01 -.150E+02 0.675E-13 0.142E-12 0.533E-13 0.393E+01 0.980E+01 0.150E+02 0.385E-03 0.209E-03 0.378E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71713 2.17911 4.88956 0.065140 -0.055877 -0.043058
5.56703 4.58717 4.01520 0.060784 0.106438 -0.052864
3.30435 3.53924 6.75332 0.002326 -0.052543 0.060256
3.67142 5.85862 5.43621 0.070825 0.049447 -0.109896
3.34041 2.21020 5.78031 -0.022319 0.042944 0.050776
6.02097 3.07128 4.43927 0.012296 -0.054781 0.034923
2.98662 5.15253 6.74506 -0.101324 -0.018650 0.148683
5.03727 6.04968 4.53846 0.023576 -0.083385 0.004925
3.30628 1.01233 6.64901 0.020920 -0.065929 0.050888
2.18322 2.25413 4.85317 -0.093393 -0.018065 -0.078100
6.63096 2.44248 3.24381 0.005662 -0.066146 0.007155
6.96243 3.16027 5.58859 0.067043 -0.037385 0.017512
1.51755 5.37740 6.65070 0.031137 0.000231 0.006702
3.55995 5.72833 7.99578 -0.022543 -0.042174 -0.056551
3.33143 8.39222 4.15777 -0.070997 0.167835 0.030592
4.72721 6.83901 3.32624 0.011601 -0.019553 -0.018070
6.06992 6.70288 5.39289 0.029552 -0.009375 -0.030523
3.16671 8.16829 4.85525 -0.090284 0.156969 -0.023349
-----------------------------------------------------------------------------------
total drift: 0.011475 0.013149 0.005050
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2522949665 eV
energy without entropy= -91.2676381019 energy(sigma->0) = -91.25740934
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.217
2 1.236 2.977 0.005 4.219
3 1.237 2.970 0.005 4.213
4 1.236 2.978 0.005 4.219
5 0.674 0.961 0.307 1.941
6 0.673 0.961 0.309 1.943
7 0.673 0.959 0.308 1.940
8 0.674 0.958 0.306 1.938
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 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 0.152
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.75 1.25 26.17
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 157.710
User time (sec): 156.942
System time (sec): 0.768
Elapsed time (sec): 157.887
Maximum memory used (kb): 890528.
Average memory used (kb): N/A
Minor page faults: 139243
Major page faults: 0
Voluntary context switches: 2335