iterations/neb0_image07_iter13_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 21:04:00
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.224 0.487- 5 1.63 6 1.65
2 0.560 0.459 0.388- 6 1.66 8 1.70
3 0.330 0.361 0.673- 7 1.65 5 1.66
4 0.354 0.608 0.553- 7 1.71 8 1.85
5 0.333 0.226 0.577- 9 1.48 10 1.49 1 1.63 3 1.66
6 0.604 0.307 0.441- 11 1.49 12 1.49 1 1.65 2 1.66
7 0.288 0.519 0.683- 14 1.55 13 1.56 3 1.65 4 1.71
8 0.499 0.609 0.439- 17 1.49 16 1.61 2 1.70 4 1.85
9 0.334 0.110 0.669- 5 1.48
10 0.216 0.226 0.484- 5 1.49
11 0.665 0.234 0.327- 6 1.49
12 0.698 0.321 0.556- 6 1.49
13 0.133 0.518 0.693- 7 1.56
14 0.344 0.559 0.822- 7 1.55
15 0.336 0.820 0.421- 18 0.68
16 0.526 0.686 0.300- 8 1.61
17 0.597 0.676 0.530- 8 1.49
18 0.325 0.810 0.487- 15 0.68
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)
0.469505370 0.224179670 0.486899890
0.559687400 0.458555670 0.388365240
0.330169930 0.360531620 0.673233640
0.353611440 0.608016730 0.552621260
0.332835970 0.225546340 0.576591380
0.603838720 0.307294470 0.440534590
0.288452320 0.519379670 0.683302170
0.499353860 0.608852330 0.438940330
0.334363270 0.110481440 0.669489250
0.215842720 0.225850700 0.484169680
0.664682170 0.234006340 0.326542450
0.697942430 0.321446840 0.555515240
0.133202280 0.517719470 0.693429020
0.343955340 0.558768140 0.822167550
0.335808830 0.819977660 0.421176610
0.525737830 0.685762040 0.300448210
0.596524590 0.675927020 0.530405350
0.324571670 0.810221820 0.487226160
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)
0.46950537 0.22417967 0.48689989
0.55968740 0.45855567 0.38836524
0.33016993 0.36053162 0.67323364
0.35361144 0.60801673 0.55262126
0.33283597 0.22554634 0.57659138
0.60383872 0.30729447 0.44053459
0.28845232 0.51937967 0.68330217
0.49935386 0.60885233 0.43894033
0.33436327 0.11048144 0.66948925
0.21584272 0.22585070 0.48416968
0.66468217 0.23400634 0.32654245
0.69794243 0.32144684 0.55551524
0.13320228 0.51771947 0.69342902
0.34395534 0.55876814 0.82216755
0.33580883 0.81997766 0.42117661
0.52573783 0.68576204 0.30044821
0.59652459 0.67592702 0.53040535
0.32457167 0.81022182 0.48722616
position of ions in cartesian coordinates (Angst):
4.69505370 2.24179670 4.86899890
5.59687400 4.58555670 3.88365240
3.30169930 3.60531620 6.73233640
3.53611440 6.08016730 5.52621260
3.32835970 2.25546340 5.76591380
6.03838720 3.07294470 4.40534590
2.88452320 5.19379670 6.83302170
4.99353860 6.08852330 4.38940330
3.34363270 1.10481440 6.69489250
2.15842720 2.25850700 4.84169680
6.64682170 2.34006340 3.26542450
6.97942430 3.21446840 5.55515240
1.33202280 5.17719470 6.93429020
3.43955340 5.58768140 8.22167550
3.35808830 8.19977660 4.21176610
5.25737830 6.85762040 3.00448210
5.96524590 6.75927020 5.30405350
3.24571670 8.10221820 4.87226160
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4066 (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) : 0.3654391E+03 (-0.1422329E+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 = 991.70705369
-Hartree energ DENC = -2796.98882015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.43653207
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00069368
eigenvalues EBANDS = -261.44116951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.43910778 eV
energy without entropy = 365.43841409 energy(sigma->0) = 365.43887655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3630214E+03 (-0.3508546E+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 = 991.70705369
-Hartree energ DENC = -2796.98882015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.43653207
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00158693
eigenvalues EBANDS = -624.46341916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.41775138 eV
energy without entropy = 2.41616445 energy(sigma->0) = 2.41722240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.9789566E+02 (-0.9751425E+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 = 991.70705369
-Hartree energ DENC = -2796.98882015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.43653207
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01289858
eigenvalues EBANDS = -722.37039549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.47791331 eV
energy without entropy = -95.49081189 energy(sigma->0) = -95.48221283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4063359E+01 (-0.4048866E+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 = 991.70705369
-Hartree energ DENC = -2796.98882015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.43653207
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01344255
eigenvalues EBANDS = -726.43429857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.54127241 eV
energy without entropy = -99.55471496 energy(sigma->0) = -99.54575326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8091640E-01 (-0.8088100E-01)
number of electron 50.0000071 magnetization
augmentation part 2.6789892 magnetization
Broyden mixing:
rms(total) = 0.21795E+01 rms(broyden)= 0.21785E+01
rms(prec ) = 0.27014E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.70705369
-Hartree energ DENC = -2796.98882015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.43653207
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01334240
eigenvalues EBANDS = -726.51511482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.62218881 eV
energy without entropy = -99.63553122 energy(sigma->0) = -99.62663628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8594320E+01 (-0.3128222E+01)
number of electron 50.0000056 magnetization
augmentation part 2.0810130 magnetization
Broyden mixing:
rms(total) = 0.11375E+01 rms(broyden)= 0.11371E+01
rms(prec ) = 0.12728E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1286
1.1286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.70705369
-Hartree energ DENC = -2896.88312655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.14307861
PAW double counting = 2987.43020275 -2925.69792572
entropy T*S EENTRO = 0.01170156
eigenvalues EBANDS = -623.37400430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02786876 eV
energy without entropy = -91.03957032 energy(sigma->0) = -91.03176928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8306488E+00 (-0.1661541E+00)
number of electron 50.0000055 magnetization
augmentation part 2.0051105 magnetization
Broyden mixing:
rms(total) = 0.48397E+00 rms(broyden)= 0.48391E+00
rms(prec ) = 0.59194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2473
1.0880 1.4066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.70705369
-Hartree energ DENC = -2918.25976453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.98120964
PAW double counting = 4392.86850622 -4331.15667654
entropy T*S EENTRO = 0.01216748
eigenvalues EBANDS = -602.98486711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19721995 eV
energy without entropy = -90.20938743 energy(sigma->0) = -90.20127578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3793033E+00 (-0.7252714E-01)
number of electron 50.0000057 magnetization
augmentation part 2.0296777 magnetization
Broyden mixing:
rms(total) = 0.16819E+00 rms(broyden)= 0.16816E+00
rms(prec ) = 0.22930E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4277
2.1015 1.0907 1.0907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.70705369
-Hartree energ DENC = -2933.46997440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.25789984
PAW double counting = 5043.62029053 -4981.88862714
entropy T*S EENTRO = 0.01221110
eigenvalues EBANDS = -588.69192149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.81791667 eV
energy without entropy = -89.83012777 energy(sigma->0) = -89.82198703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8343556E-01 (-0.1419481E-01)
number of electron 50.0000057 magnetization
augmentation part 2.0224717 magnetization
Broyden mixing:
rms(total) = 0.51989E-01 rms(broyden)= 0.51962E-01
rms(prec ) = 0.92158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4420
2.3041 1.0208 1.0208 1.4220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.70705369
-Hartree energ DENC = -2949.27662009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.24115761
PAW double counting = 5265.61852198 -5203.94892093
entropy T*S EENTRO = 0.01202446
eigenvalues EBANDS = -573.72284903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.73448111 eV
energy without entropy = -89.74650557 energy(sigma->0) = -89.73848926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1013778E-01 (-0.2328267E-02)
number of electron 50.0000057 magnetization
augmentation part 2.0186762 magnetization
Broyden mixing:
rms(total) = 0.28689E-01 rms(broyden)= 0.28681E-01
rms(prec ) = 0.58332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5478
2.2941 2.2941 0.9622 1.0943 1.0943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.70705369
-Hartree energ DENC = -2955.85607497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51757489
PAW double counting = 5277.73932228 -5216.07295873
entropy T*S EENTRO = 0.01218209
eigenvalues EBANDS = -567.40659378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.72434333 eV
energy without entropy = -89.73652542 energy(sigma->0) = -89.72840403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.2213617E-02 (-0.1311148E-02)
number of electron 50.0000057 magnetization
augmentation part 2.0237230 magnetization
Broyden mixing:
rms(total) = 0.17067E-01 rms(broyden)= 0.17057E-01
rms(prec ) = 0.35869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4628
2.5129 2.1540 1.0195 1.0195 1.0356 1.0356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.70705369
-Hartree energ DENC = -2959.63549081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.57284996
PAW double counting = 5224.52546900 -5162.83447395
entropy T*S EENTRO = 0.01237634
eigenvalues EBANDS = -563.70949237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.72655695 eV
energy without entropy = -89.73893328 energy(sigma->0) = -89.73068239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1645644E-02 (-0.3199803E-03)
number of electron 50.0000057 magnetization
augmentation part 2.0198384 magnetization
Broyden mixing:
rms(total) = 0.10596E-01 rms(broyden)= 0.10592E-01
rms(prec ) = 0.25504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5313
2.5882 2.5882 0.9559 1.2329 1.2329 1.0606 1.0606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.70705369
-Hartree energ DENC = -2961.72946738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.64845546
PAW double counting = 5235.55152627 -5173.86229599
entropy T*S EENTRO = 0.01223822
eigenvalues EBANDS = -561.69086405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.72820259 eV
energy without entropy = -89.74044081 energy(sigma->0) = -89.73228200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.4690437E-02 (-0.3854790E-03)
number of electron 50.0000057 magnetization
augmentation part 2.0228620 magnetization
Broyden mixing:
rms(total) = 0.10693E-01 rms(broyden)= 0.10688E-01
rms(prec ) = 0.17446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6364
3.4941 2.4642 2.0908 0.9302 1.0778 1.0778 0.9781 0.9781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.70705369
-Hartree energ DENC = -2963.50915242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.64489052
PAW double counting = 5214.23057520 -5152.52200505
entropy T*S EENTRO = 0.01219645
eigenvalues EBANDS = -559.93160261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.73289303 eV
energy without entropy = -89.74508948 energy(sigma->0) = -89.73695851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.2267251E-02 (-0.1407182E-03)
number of electron 50.0000057 magnetization
augmentation part 2.0199036 magnetization
Broyden mixing:
rms(total) = 0.55141E-02 rms(broyden)= 0.55111E-02
rms(prec ) = 0.95912E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6850
4.1535 2.6954 1.9931 1.1266 1.1266 1.0515 0.9560 1.0313 1.0313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.70705369
-Hartree energ DENC = -2965.07990135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.69260360
PAW double counting = 5226.03885775 -5164.33493999
entropy T*S EENTRO = 0.01222937
eigenvalues EBANDS = -558.40621455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.73516028 eV
energy without entropy = -89.74738965 energy(sigma->0) = -89.73923674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.2842736E-02 (-0.1714357E-03)
number of electron 50.0000057 magnetization
augmentation part 2.0206574 magnetization
Broyden mixing:
rms(total) = 0.66051E-02 rms(broyden)= 0.66007E-02
rms(prec ) = 0.90513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7450
5.0444 2.6896 2.2068 1.4030 1.0367 1.0367 0.9118 1.0560 1.0328 1.0328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.70705369
-Hartree energ DENC = -2965.33862588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67682276
PAW double counting = 5220.80952007 -5159.10401140
entropy T*S EENTRO = 0.01231920
eigenvalues EBANDS = -558.13623266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.73800302 eV
energy without entropy = -89.75032221 energy(sigma->0) = -89.74210941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 949
total energy-change (2. order) :-0.1226984E-02 (-0.4507215E-04)
number of electron 50.0000057 magnetization
augmentation part 2.0206203 magnetization
Broyden mixing:
rms(total) = 0.30310E-02 rms(broyden)= 0.30297E-02
rms(prec ) = 0.43453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7409
5.7119 2.5791 2.4024 1.6571 0.9914 0.9914 0.8958 1.0379 1.0379 0.9227
0.9227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.70705369
-Hartree energ DENC = -2965.50302064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.68021035
PAW double counting = 5223.10681387 -5161.40124036
entropy T*S EENTRO = 0.01228222
eigenvalues EBANDS = -557.97648032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.73923000 eV
energy without entropy = -89.75151222 energy(sigma->0) = -89.74332407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.5799035E-03 (-0.1853284E-04)
number of electron 50.0000057 magnetization
augmentation part 2.0206622 magnetization
Broyden mixing:
rms(total) = 0.12353E-02 rms(broyden)= 0.12331E-02
rms(prec ) = 0.23247E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8153
6.4879 2.7589 2.3852 2.0574 0.9883 0.9883 1.0404 0.8896 1.0765 1.0765
1.0170 1.0170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.70705369
-Hartree energ DENC = -2965.53329564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67926856
PAW double counting = 5223.80754495 -5162.10223894
entropy T*S EENTRO = 0.01226700
eigenvalues EBANDS = -557.94556072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.73980990 eV
energy without entropy = -89.75207690 energy(sigma->0) = -89.74389890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.7728285E-03 (-0.8073061E-05)
number of electron 50.0000057 magnetization
augmentation part 2.0208495 magnetization
Broyden mixing:
rms(total) = 0.85109E-03 rms(broyden)= 0.85045E-03
rms(prec ) = 0.13786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9024
7.0703 3.3882 2.6628 2.1464 1.6373 0.9904 0.9904 1.0452 1.0452 0.9328
0.8800 0.9710 0.9710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.70705369
-Hartree energ DENC = -2965.47293805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67335271
PAW double counting = 5222.71746763 -5161.01182589
entropy T*S EENTRO = 0.01226214
eigenvalues EBANDS = -558.00110615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74058273 eV
energy without entropy = -89.75284488 energy(sigma->0) = -89.74467011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3053908E-03 (-0.2480979E-05)
number of electron 50.0000057 magnetization
augmentation part 2.0207690 magnetization
Broyden mixing:
rms(total) = 0.49061E-03 rms(broyden)= 0.49048E-03
rms(prec ) = 0.70069E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9373
7.4414 3.8830 2.4240 2.4240 1.7563 0.9836 0.9836 1.1807 0.9006 0.9543
1.0719 1.0719 1.0231 1.0231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.70705369
-Hartree energ DENC = -2965.48280776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67387192
PAW double counting = 5223.70834826 -5162.00308287
entropy T*S EENTRO = 0.01227065
eigenvalues EBANDS = -557.99169321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74088812 eV
energy without entropy = -89.75315877 energy(sigma->0) = -89.74497834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.9163783E-04 (-0.1031545E-05)
number of electron 50.0000057 magnetization
augmentation part 2.0207248 magnetization
Broyden mixing:
rms(total) = 0.20635E-03 rms(broyden)= 0.20596E-03
rms(prec ) = 0.32129E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9947
7.6634 4.4968 2.6033 2.4905 2.0036 1.6190 0.9817 0.9817 1.0447 1.0447
1.0437 1.0437 0.8893 1.0070 1.0070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.70705369
-Hartree energ DENC = -2965.47377478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67351736
PAW double counting = 5223.78606308 -5162.08081812
entropy T*S EENTRO = 0.01227348
eigenvalues EBANDS = -558.00044568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74097976 eV
energy without entropy = -89.75325324 energy(sigma->0) = -89.74507092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.3995721E-04 (-0.6066047E-06)
number of electron 50.0000057 magnetization
augmentation part 2.0206960 magnetization
Broyden mixing:
rms(total) = 0.26240E-03 rms(broyden)= 0.26231E-03
rms(prec ) = 0.33722E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9603
7.7963 4.6414 2.6231 2.5084 2.0548 1.7056 0.9812 0.9812 1.1262 1.1262
1.0230 1.0230 1.0136 1.0136 0.8735 0.8735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.70705369
-Hartree energ DENC = -2965.47361683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67369303
PAW double counting = 5223.64234597 -5161.93707660
entropy T*S EENTRO = 0.01227070
eigenvalues EBANDS = -558.00084088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74101972 eV
energy without entropy = -89.75329041 energy(sigma->0) = -89.74510995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.7263190E-05 (-0.1372814E-06)
number of electron 50.0000057 magnetization
augmentation part 2.0206960 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.70705369
-Hartree energ DENC = -2965.46963429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67349075
PAW double counting = 5223.51742193 -5161.81210766
entropy T*S EENTRO = 0.01227010
eigenvalues EBANDS = -558.00467271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74102698 eV
energy without entropy = -89.75329708 energy(sigma->0) = -89.74511701
--------------------------------------------------------------------------------------------------------
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 -79.6932 2 -79.7750 3 -79.5246 4 -79.4040 5 -93.0999
6 -93.2179 7 -93.2791 8 -93.9169 9 -39.6778 10 -39.6948
11 -39.7994 12 -39.7174 13 -39.4764 14 -39.3970 15 -40.9819
16 -39.8474 17 -39.6208 18 -41.0542
E-fermi : -5.5596 XC(G=0): -2.6222 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1166 2.00000
2 -23.6177 2.00000
3 -23.3953 2.00000
4 -22.7250 2.00000
5 -14.0777 2.00000
6 -12.9640 2.00000
7 -12.7014 2.00000
8 -10.8396 2.00000
9 -10.2932 2.00000
10 -9.8676 2.00000
11 -9.4560 2.00000
12 -9.2045 2.00000
13 -8.9490 2.00000
14 -8.8785 2.00000
15 -8.3851 2.00000
16 -8.2994 2.00000
17 -7.9773 2.00000
18 -7.5358 2.00000
19 -7.4572 2.00000
20 -6.9773 2.00000
21 -6.7899 2.00000
22 -6.5428 2.00000
23 -6.1248 2.00048
24 -6.0896 2.00115
25 -5.7228 1.98808
26 -0.9203 -0.00000
27 0.0838 0.00000
28 0.4357 0.00000
29 0.5395 0.00000
30 0.5790 0.00000
31 1.1005 0.00000
32 1.3061 0.00000
33 1.4434 0.00000
34 1.4986 0.00000
35 1.7079 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1170 2.00000
2 -23.6182 2.00000
3 -23.3958 2.00000
4 -22.7255 2.00000
5 -14.0780 2.00000
6 -12.9642 2.00000
7 -12.7019 2.00000
8 -10.8401 2.00000
9 -10.2913 2.00000
10 -9.8683 2.00000
11 -9.4582 2.00000
12 -9.2053 2.00000
13 -8.9497 2.00000
14 -8.8785 2.00000
15 -8.3848 2.00000
16 -8.3003 2.00000
17 -7.9778 2.00000
18 -7.5367 2.00000
19 -7.4582 2.00000
20 -6.9786 2.00000
21 -6.7915 2.00000
22 -6.5441 2.00000
23 -6.1190 2.00055
24 -6.0917 2.00110
25 -5.7293 2.00296
26 -0.9150 -0.00000
27 0.2112 0.00000
28 0.4203 0.00000
29 0.5825 0.00000
30 0.6273 0.00000
31 0.9084 0.00000
32 1.1580 0.00000
33 1.3987 0.00000
34 1.5375 0.00000
35 1.7120 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1171 2.00000
2 -23.6181 2.00000
3 -23.3959 2.00000
4 -22.7255 2.00000
5 -14.0769 2.00000
6 -12.9648 2.00000
7 -12.7048 2.00000
8 -10.8345 2.00000
9 -10.2750 2.00000
10 -9.8828 2.00000
11 -9.4744 2.00000
12 -9.2215 2.00000
13 -8.9501 2.00000
14 -8.8668 2.00000
15 -8.3564 2.00000
16 -8.2996 2.00000
17 -7.9894 2.00000
18 -7.5266 2.00000
19 -7.4583 2.00000
20 -6.9783 2.00000
21 -6.7888 2.00000
22 -6.5596 2.00000
23 -6.1237 2.00049
24 -6.0940 2.00104
25 -5.7224 1.98709
26 -0.8875 -0.00000
27 0.1295 0.00000
28 0.4194 0.00000
29 0.4907 0.00000
30 0.8810 0.00000
31 1.0835 0.00000
32 1.1455 0.00000
33 1.2431 0.00000
34 1.4941 0.00000
35 1.5722 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1171 2.00000
2 -23.6182 2.00000
3 -23.3958 2.00000
4 -22.7254 2.00000
5 -14.0780 2.00000
6 -12.9642 2.00000
7 -12.7017 2.00000
8 -10.8400 2.00000
9 -10.2931 2.00000
10 -9.8680 2.00000
11 -9.4564 2.00000
12 -9.2050 2.00000
13 -8.9507 2.00000
14 -8.8786 2.00000
15 -8.3857 2.00000
16 -8.2984 2.00000
17 -7.9794 2.00000
18 -7.5361 2.00000
19 -7.4586 2.00000
20 -6.9780 2.00000
21 -6.7888 2.00000
22 -6.5441 2.00000
23 -6.1243 2.00048
24 -6.0906 2.00113
25 -5.7267 1.99715
26 -0.9189 -0.00000
27 0.2308 0.00000
28 0.3969 0.00000
29 0.5656 0.00000
30 0.6640 0.00000
31 0.7875 0.00000
32 1.2353 0.00000
33 1.3142 0.00000
34 1.5652 0.00000
35 1.6610 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1171 2.00000
2 -23.6181 2.00000
3 -23.3958 2.00000
4 -22.7255 2.00000
5 -14.0769 2.00000
6 -12.9648 2.00000
7 -12.7049 2.00000
8 -10.8344 2.00000
9 -10.2728 2.00000
10 -9.8829 2.00000
11 -9.4763 2.00000
12 -9.2219 2.00000
13 -8.9504 2.00000
14 -8.8661 2.00000
15 -8.3556 2.00000
16 -8.2999 2.00000
17 -7.9894 2.00000
18 -7.5268 2.00000
19 -7.4585 2.00000
20 -6.9783 2.00000
21 -6.7898 2.00000
22 -6.5600 2.00000
23 -6.1177 2.00057
24 -6.0951 2.00101
25 -5.7285 2.00109
26 -0.8827 -0.00000
27 0.2423 0.00000
28 0.4754 0.00000
29 0.5789 0.00000
30 0.8262 0.00000
31 0.9140 0.00000
32 1.1328 0.00000
33 1.2545 0.00000
34 1.3460 0.00000
35 1.5496 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1170 2.00000
2 -23.6181 2.00000
3 -23.3959 2.00000
4 -22.7254 2.00000
5 -14.0769 2.00000
6 -12.9646 2.00000
7 -12.7048 2.00000
8 -10.8345 2.00000
9 -10.2748 2.00000
10 -9.8827 2.00000
11 -9.4743 2.00000
12 -9.2214 2.00000
13 -8.9514 2.00000
14 -8.8664 2.00000
15 -8.3565 2.00000
16 -8.2980 2.00000
17 -7.9910 2.00000
18 -7.5265 2.00000
19 -7.4587 2.00000
20 -6.9779 2.00000
21 -6.7870 2.00000
22 -6.5597 2.00000
23 -6.1225 2.00051
24 -6.0943 2.00103
25 -5.7255 1.99448
26 -0.8903 -0.00000
27 0.2451 0.00000
28 0.4079 0.00000
29 0.5924 0.00000
30 0.8798 0.00000
31 0.9563 0.00000
32 1.0510 0.00000
33 1.3130 0.00000
34 1.3639 0.00000
35 1.4456 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1170 2.00000
2 -23.6182 2.00000
3 -23.3958 2.00000
4 -22.7254 2.00000
5 -14.0780 2.00000
6 -12.9642 2.00000
7 -12.7020 2.00000
8 -10.8400 2.00000
9 -10.2909 2.00000
10 -9.8683 2.00000
11 -9.4582 2.00000
12 -9.2053 2.00000
13 -8.9509 2.00000
14 -8.8779 2.00000
15 -8.3849 2.00000
16 -8.2987 2.00000
17 -7.9793 2.00000
18 -7.5366 2.00000
19 -7.4588 2.00000
20 -6.9782 2.00000
21 -6.7898 2.00000
22 -6.5442 2.00000
23 -6.1179 2.00057
24 -6.0917 2.00110
25 -5.7328 2.01016
26 -0.9193 -0.00000
27 0.2737 0.00000
28 0.4707 0.00000
29 0.5585 0.00000
30 0.7803 0.00000
31 0.9489 0.00000
32 1.1002 0.00000
33 1.2925 0.00000
34 1.4374 0.00000
35 1.4492 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1166 2.00000
2 -23.6178 2.00000
3 -23.3954 2.00000
4 -22.7251 2.00000
5 -14.0768 2.00000
6 -12.9645 2.00000
7 -12.7047 2.00000
8 -10.8341 2.00000
9 -10.2723 2.00000
10 -9.8825 2.00000
11 -9.4759 2.00000
12 -9.2215 2.00000
13 -8.9513 2.00000
14 -8.8653 2.00000
15 -8.3555 2.00000
16 -8.2980 2.00000
17 -7.9906 2.00000
18 -7.5262 2.00000
19 -7.4583 2.00000
20 -6.9776 2.00000
21 -6.7876 2.00000
22 -6.5592 2.00000
23 -6.1160 2.00060
24 -6.0946 2.00102
25 -5.7308 2.00616
26 -0.8897 -0.00000
27 0.3281 0.00000
28 0.5095 0.00000
29 0.5413 0.00000
30 0.9014 0.00000
31 1.0594 0.00000
32 1.1119 0.00000
33 1.2057 0.00000
34 1.3457 0.00000
35 1.5824 0.00000
--------------------------------------------------------------------------------------------------------
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
13.681 -16.763 -0.039 -0.022 0.002 0.049 0.027 -0.003
-16.763 20.569 0.050 0.028 -0.003 -0.063 -0.035 0.004
-0.039 0.050 -10.246 0.012 -0.037 12.656 -0.016 0.049
-0.022 0.028 0.012 -10.253 0.064 -0.016 12.665 -0.085
0.002 -0.003 -0.037 0.064 -10.348 0.049 -0.085 12.792
0.049 -0.063 12.656 -0.016 0.049 -15.552 0.022 -0.066
0.027 -0.035 -0.016 12.665 -0.085 0.022 -15.565 0.114
-0.003 0.004 0.049 -0.085 12.792 -0.066 0.114 -15.735
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.139 0.075 -0.012 0.056 0.030 -0.004
0.577 0.141 0.128 0.070 -0.007 0.026 0.014 -0.002
0.139 0.128 2.264 -0.026 0.072 0.277 -0.017 0.051
0.075 0.070 -0.026 2.301 -0.127 -0.017 0.291 -0.087
-0.012 -0.007 0.072 -0.127 2.467 0.051 -0.087 0.415
0.056 0.026 0.277 -0.017 0.051 0.038 -0.005 0.014
0.030 0.014 -0.017 0.291 -0.087 -0.005 0.043 -0.024
-0.004 -0.002 0.051 -0.087 0.415 0.014 -0.024 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 9.11757 1178.39923 -195.81183 -93.70753 -54.61587 -708.61690
Hartree 736.20426 1637.68155 591.58291 -60.61912 -42.40626 -465.54311
E(xc) -203.15538 -202.54255 -203.18927 -0.15079 -0.12972 -0.67884
Local -1325.30721 -3376.79924 -977.22369 150.34812 95.46299 1152.61806
n-local 12.53762 12.39918 14.31556 0.65624 1.10482 -0.23783
augment 7.57868 7.00663 7.39703 0.16223 -0.13689 0.93116
Kinetic 745.93945 731.73871 745.76404 2.53651 0.66389 26.85420
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.5519425 -4.5834312 -9.6321976 -0.7743412 -0.0570456 5.3267345
in kB -15.3039057 -7.3434695 -15.4324887 -1.2406319 -0.0913971 8.5343733
external PRESSURE = -12.6932880 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
-----------------------------------------------------------------------------------------------
-.321E+02 0.183E+03 0.628E+02 0.331E+02 -.199E+03 -.717E+02 -.670E+00 0.160E+02 0.879E+01 -.188E-03 -.105E-05 0.162E-03
-.102E+03 -.471E+02 0.161E+03 0.106E+03 0.499E+02 -.182E+03 -.402E+01 -.203E+01 0.209E+02 0.354E-03 0.122E-03 -.704E-03
0.545E+02 0.570E+02 -.176E+03 -.469E+02 -.626E+02 0.193E+03 -.750E+01 0.513E+01 -.175E+02 -.225E-03 -.758E-04 -.174E-04
0.779E+02 -.147E+03 0.856E+01 -.852E+02 0.163E+03 -.147E+02 0.861E+01 -.177E+02 0.524E+01 -.455E-04 0.353E-03 0.274E-03
0.118E+03 0.137E+03 -.160E+02 -.120E+03 -.139E+03 0.164E+02 0.209E+01 0.257E+01 0.964E-01 -.681E-03 -.370E-03 0.273E-03
-.168E+03 0.724E+02 0.332E+02 0.171E+03 -.735E+02 -.326E+02 -.335E+01 0.127E+01 -.483E+00 0.393E-03 0.989E-03 -.369E-03
0.104E+03 -.884E+02 -.125E+03 -.106E+03 0.860E+02 0.129E+03 0.157E+01 0.257E+01 -.405E+01 -.528E-05 0.630E-03 -.213E-03
-.343E+02 -.130E+03 0.587E+02 0.450E+02 0.133E+03 -.583E+02 -.105E+02 -.376E+01 0.418E+00 -.418E-04 -.453E-03 0.113E-03
0.924E+01 0.410E+02 -.308E+02 -.923E+01 -.437E+02 0.328E+02 -.472E-01 0.250E+01 -.207E+01 -.828E-04 -.970E-04 0.210E-04
0.454E+02 0.151E+02 0.262E+02 -.479E+02 -.151E+02 -.282E+02 0.247E+01 -.468E-02 0.196E+01 -.714E-04 -.419E-04 0.468E-04
-.310E+02 0.264E+02 0.367E+02 0.323E+02 -.280E+02 -.391E+02 -.131E+01 0.160E+01 0.247E+01 0.661E-04 0.615E-05 -.591E-04
-.444E+02 0.519E+01 -.293E+02 0.464E+02 -.492E+01 0.317E+02 -.198E+01 -.301E+00 -.242E+01 0.726E-04 0.598E-04 0.276E-04
0.482E+02 -.822E+01 -.143E+02 -.501E+02 0.853E+01 0.141E+02 0.279E+01 0.126E+00 -.266E+00 -.413E-04 0.354E-04 0.322E-04
-.512E+01 -.183E+02 -.474E+02 0.593E+01 0.191E+02 0.491E+02 -.100E+01 -.627E+00 -.260E+01 -.961E-05 0.853E-04 0.430E-07
0.786E+01 -.218E+02 0.340E+02 -.645E+01 0.235E+02 -.433E+02 -.944E+00 -.904E+00 0.604E+01 0.125E-04 0.721E-05 0.110E-03
-.108E+02 -.283E+02 0.386E+02 0.102E+02 0.289E+02 -.396E+02 -.657E+00 -.117E+01 0.219E+01 0.137E-04 -.468E-06 0.554E-05
-.381E+02 -.312E+02 -.196E+02 0.401E+02 0.325E+02 0.215E+02 -.203E+01 -.144E+01 -.191E+01 -.544E-04 0.239E-05 0.239E-04
0.165E+02 -.225E+02 -.135E+02 -.182E+02 0.213E+02 0.227E+02 0.111E+01 0.961E+00 -.614E+01 0.288E-04 -.770E-05 0.453E-04
-----------------------------------------------------------------------------------------------
0.154E+02 -.478E+01 -.107E+02 0.568E-13 0.149E-12 -.107E-13 -.154E+02 0.479E+01 0.107E+02 -.504E-03 0.124E-02 -.228E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69505 2.24180 4.86900 0.328122 -0.070969 -0.164551
5.59687 4.58556 3.88365 -0.787495 0.829523 0.677922
3.30170 3.60532 6.73234 0.049146 -0.415608 -0.431776
3.53611 6.08017 5.52621 1.268266 -1.205373 -0.922404
3.32836 2.25546 5.76591 -0.063845 0.505126 0.427869
6.03839 3.07294 4.40535 -0.349839 0.161566 0.075610
2.88452 5.19380 6.83302 0.171816 0.168752 -0.059331
4.99354 6.08852 4.38940 0.122783 -0.290034 0.789417
3.34363 1.10481 6.69489 -0.033090 -0.164347 -0.032239
2.15843 2.25851 4.84170 0.007692 -0.031525 0.032686
6.64682 2.34006 3.26542 -0.009002 0.078185 0.007080
6.97942 3.21447 5.55515 -0.023491 -0.030173 -0.031068
1.33202 5.17719 6.93429 0.938152 0.437786 -0.433375
3.43955 5.58768 8.22168 -0.183892 0.179046 -0.954726
3.35809 8.19978 4.21177 0.474315 0.852870 -3.292650
5.25738 6.85762 3.00448 -1.304057 -0.569122 1.239901
5.96525 6.75927 5.30405 -0.036919 -0.173816 0.045371
3.24572 8.10222 4.87226 -0.568661 -0.261886 3.026263
-----------------------------------------------------------------------------------
total drift: -0.005277 0.013548 -0.003925
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.7410269808 eV
energy without entropy= -89.7532970815 energy(sigma->0) = -89.74511701
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.218
2 1.240 2.936 0.005 4.182
3 1.238 2.965 0.005 4.208
4 1.242 2.873 0.004 4.120
5 0.673 0.954 0.303 1.930
6 0.673 0.948 0.296 1.916
7 0.664 0.895 0.270 1.828
8 0.663 0.828 0.211 1.702
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.144 0.001 0.000 0.144
14 0.145 0.001 0.000 0.145
15 0.176 0.002 0.000 0.178
16 0.136 0.000 0.000 0.137
17 0.151 0.001 0.000 0.152
18 0.172 0.002 0.000 0.174
--------------------------------------------------
tot 9.16 15.39 1.10 25.64
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.083
User time (sec): 159.299
System time (sec): 0.784
Elapsed time (sec): 160.278
Maximum memory used (kb): 895608.
Average memory used (kb): N/A
Minor page faults: 149157
Major page faults: 0
Voluntary context switches: 2730