./iterations/neb0_image04_iter44_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 22:31:26
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 0.469 0.229 0.482- 5 1.63 6 1.64
2 0.523 0.476 0.400- 6 1.64 8 1.67
3 0.333 0.372 0.661- 7 1.63 5 1.64
4 0.336 0.614 0.577- 18 0.97 7 1.65
5 0.333 0.235 0.571- 9 1.48 10 1.49 1 1.63 3 1.64
6 0.590 0.331 0.438- 11 1.47 12 1.47 2 1.64 1 1.64
7 0.278 0.520 0.700- 14 1.49 13 1.49 3 1.63 4 1.65
8 0.521 0.643 0.404- 16 1.48 17 1.49 15 1.51 2 1.67
9 0.331 0.120 0.664- 5 1.48
10 0.214 0.233 0.481- 5 1.49
11 0.655 0.264 0.326- 6 1.47
12 0.687 0.341 0.548- 6 1.47
13 0.128 0.526 0.703- 7 1.49
14 0.340 0.564 0.828- 7 1.49
15 0.394 0.725 0.402- 8 1.51
16 0.573 0.687 0.272- 8 1.48
17 0.593 0.689 0.526- 8 1.49
18 0.311 0.703 0.546- 4 0.97
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)
0.469155680 0.228981130 0.482356080
0.522780360 0.475755260 0.399741000
0.333075310 0.372069700 0.660907070
0.335504810 0.614135380 0.576902620
0.332911400 0.235396420 0.571046080
0.589536210 0.331447960 0.438134380
0.277635350 0.520231480 0.700045560
0.521406800 0.642918580 0.404105900
0.331253360 0.119840860 0.664213220
0.213981400 0.233049860 0.481349330
0.655261130 0.263530800 0.325799330
0.687041320 0.341097080 0.548305610
0.128380310 0.525912590 0.703488160
0.339911890 0.564255170 0.828056770
0.394496010 0.724890980 0.402109170
0.573159480 0.687087330 0.272192550
0.593127680 0.689036740 0.526127270
0.311467640 0.702880640 0.546177930
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)
0.46915568 0.22898113 0.48235608
0.52278036 0.47575526 0.39974100
0.33307531 0.37206970 0.66090707
0.33550481 0.61413538 0.57690262
0.33291140 0.23539642 0.57104608
0.58953621 0.33144796 0.43813438
0.27763535 0.52023148 0.70004556
0.52140680 0.64291858 0.40410590
0.33125336 0.11984086 0.66421322
0.21398140 0.23304986 0.48134933
0.65526113 0.26353080 0.32579933
0.68704132 0.34109708 0.54830561
0.12838031 0.52591259 0.70348816
0.33991189 0.56425517 0.82805677
0.39449601 0.72489098 0.40210917
0.57315948 0.68708733 0.27219255
0.59312768 0.68903674 0.52612727
0.31146764 0.70288064 0.54617793
position of ions in cartesian coordinates (Angst):
4.69155680 2.28981130 4.82356080
5.22780360 4.75755260 3.99741000
3.33075310 3.72069700 6.60907070
3.35504810 6.14135380 5.76902620
3.32911400 2.35396420 5.71046080
5.89536210 3.31447960 4.38134380
2.77635350 5.20231480 7.00045560
5.21406800 6.42918580 4.04105900
3.31253360 1.19840860 6.64213220
2.13981400 2.33049860 4.81349330
6.55261130 2.63530800 3.25799330
6.87041320 3.41097080 5.48305610
1.28380310 5.25912590 7.03488160
3.39911890 5.64255170 8.28056770
3.94496010 7.24890980 4.02109170
5.73159480 6.87087330 2.72192550
5.93127680 6.89036740 5.26127270
3.11467640 7.02880640 5.46177930
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1336
Maximum index for augmentation-charges 4064 (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 : 632
total energy-change (2. order) : 0.3721500E+03 (-0.1432263E+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 = 1072.74293765
-Hartree energ DENC = -2863.62593658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37795984
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01212943
eigenvalues EBANDS = -270.05760874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.15004072 eV
energy without entropy = 372.16217016 energy(sigma->0) = 372.15408387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3675887E+03 (-0.3556141E+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 = 1072.74293765
-Hartree energ DENC = -2863.62593658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37795984
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00507429
eigenvalues EBANDS = -637.66347033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.56138285 eV
energy without entropy = 4.55630856 energy(sigma->0) = 4.55969142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9950158E+02 (-0.9915069E+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 = 1072.74293765
-Hartree energ DENC = -2863.62593658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37795984
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03128305
eigenvalues EBANDS = -737.19125635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.94019441 eV
energy without entropy = -94.97147746 energy(sigma->0) = -94.95062209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4677305E+01 (-0.4658807E+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 = 1072.74293765
-Hartree energ DENC = -2863.62593658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37795984
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03075181
eigenvalues EBANDS = -741.86803005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.61749935 eV
energy without entropy = -99.64825116 energy(sigma->0) = -99.62774995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9230994E-01 (-0.9226979E-01)
number of electron 50.0000007 magnetization
augmentation part 2.6837204 magnetization
Broyden mixing:
rms(total) = 0.22361E+01 rms(broyden)= 0.22350E+01
rms(prec ) = 0.27448E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.74293765
-Hartree energ DENC = -2863.62593658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37795984
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03059510
eigenvalues EBANDS = -741.96018329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.70980930 eV
energy without entropy = -99.74040439 energy(sigma->0) = -99.72000766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) : 0.8572685E+01 (-0.3014236E+01)
number of electron 50.0000004 magnetization
augmentation part 2.1266050 magnetization
Broyden mixing:
rms(total) = 0.11667E+01 rms(broyden)= 0.11663E+01
rms(prec ) = 0.13031E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1812
1.1812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.74293765
-Hartree energ DENC = -2966.86176807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.03723715
PAW double counting = 3117.08714805 -3055.51307798
entropy T*S EENTRO = 0.03228535
eigenvalues EBANDS = -635.29703799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13712465 eV
energy without entropy = -91.16941000 energy(sigma->0) = -91.14788643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8639602E+00 (-0.1760626E+00)
number of electron 50.0000004 magnetization
augmentation part 2.0363585 magnetization
Broyden mixing:
rms(total) = 0.48519E+00 rms(broyden)= 0.48512E+00
rms(prec ) = 0.59466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2736
1.1250 1.4222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.74293765
-Hartree energ DENC = -2994.21192786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14510380
PAW double counting = 4764.64441049 -4703.20696706
entropy T*S EENTRO = 0.03961257
eigenvalues EBANDS = -609.06148518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27316441 eV
energy without entropy = -90.31277698 energy(sigma->0) = -90.28636860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4041548E+00 (-0.5757745E-01)
number of electron 50.0000005 magnetization
augmentation part 2.0603138 magnetization
Broyden mixing:
rms(total) = 0.16881E+00 rms(broyden)= 0.16879E+00
rms(prec ) = 0.23513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4521
2.1452 1.1055 1.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.74293765
-Hartree energ DENC = -3009.88459232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39099582
PAW double counting = 5503.95390827 -5442.52323020
entropy T*S EENTRO = 0.03387007
eigenvalues EBANDS = -594.21805012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.86900964 eV
energy without entropy = -89.90287971 energy(sigma->0) = -89.88029966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9125739E-01 (-0.1303007E-01)
number of electron 50.0000005 magnetization
augmentation part 2.0605357 magnetization
Broyden mixing:
rms(total) = 0.51778E-01 rms(broyden)= 0.51741E-01
rms(prec ) = 0.10098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3397
2.2438 1.1248 1.1248 0.8652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.74293765
-Hartree energ DENC = -3025.67642564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35473850
PAW double counting = 5777.57686164 -5716.19897728
entropy T*S EENTRO = 0.03413065
eigenvalues EBANDS = -579.24616895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77775224 eV
energy without entropy = -89.81188289 energy(sigma->0) = -89.78912912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1037274E-01 (-0.2554931E-02)
number of electron 50.0000005 magnetization
augmentation part 2.0557804 magnetization
Broyden mixing:
rms(total) = 0.34369E-01 rms(broyden)= 0.34359E-01
rms(prec ) = 0.71461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3439
2.2664 1.5894 1.0279 1.0279 0.8078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.74293765
-Hartree energ DENC = -3030.75753451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57982365
PAW double counting = 5806.22893447 -5744.85877720
entropy T*S EENTRO = 0.03294955
eigenvalues EBANDS = -574.37086430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.76737950 eV
energy without entropy = -89.80032905 energy(sigma->0) = -89.77836268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8762902E-03 (-0.1195314E-02)
number of electron 50.0000005 magnetization
augmentation part 2.0559246 magnetization
Broyden mixing:
rms(total) = 0.19220E-01 rms(broyden)= 0.19207E-01
rms(prec ) = 0.45991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4142
2.3632 2.3632 1.0792 1.0792 0.8001 0.8001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.74293765
-Hartree energ DENC = -3035.36239415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70850159
PAW double counting = 5791.53079231 -5730.14350654
entropy T*S EENTRO = 0.03277114
eigenvalues EBANDS = -569.91075639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.76650321 eV
energy without entropy = -89.79927434 energy(sigma->0) = -89.77742692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2297935E-02 (-0.3206122E-03)
number of electron 50.0000005 magnetization
augmentation part 2.0554835 magnetization
Broyden mixing:
rms(total) = 0.13668E-01 rms(broyden)= 0.13666E-01
rms(prec ) = 0.29653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
2.6268 2.5579 1.1748 1.1748 0.9138 0.9101 0.9101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.74293765
-Hartree energ DENC = -3038.88211901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79276221
PAW double counting = 5775.32390617 -5713.92232407
entropy T*S EENTRO = 0.03248978
eigenvalues EBANDS = -566.49160507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.76880114 eV
energy without entropy = -89.80129092 energy(sigma->0) = -89.77963107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3957186E-02 (-0.3439969E-03)
number of electron 50.0000005 magnetization
augmentation part 2.0566930 magnetization
Broyden mixing:
rms(total) = 0.85095E-02 rms(broyden)= 0.85046E-02
rms(prec ) = 0.17776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5197
3.1002 2.5401 1.6980 1.0929 1.0929 0.9084 0.8624 0.8624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.74293765
-Hartree energ DENC = -3040.89351490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81285885
PAW double counting = 5762.31198602 -5700.89789121
entropy T*S EENTRO = 0.03111187
eigenvalues EBANDS = -564.51539779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77275833 eV
energy without entropy = -89.80387020 energy(sigma->0) = -89.78312895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4069295E-02 (-0.1373004E-03)
number of electron 50.0000005 magnetization
augmentation part 2.0547767 magnetization
Broyden mixing:
rms(total) = 0.67992E-02 rms(broyden)= 0.67950E-02
rms(prec ) = 0.11834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6241
4.0088 2.6041 1.8912 1.0781 1.0781 1.0987 1.0987 0.8796 0.8796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.74293765
-Hartree energ DENC = -3042.26365452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83286514
PAW double counting = 5763.52868891 -5702.11466630
entropy T*S EENTRO = 0.03051332
eigenvalues EBANDS = -563.16866301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77682762 eV
energy without entropy = -89.80734094 energy(sigma->0) = -89.78699873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 732
total energy-change (2. order) :-0.2445670E-02 (-0.4327029E-04)
number of electron 50.0000005 magnetization
augmentation part 2.0555192 magnetization
Broyden mixing:
rms(total) = 0.33672E-02 rms(broyden)= 0.33660E-02
rms(prec ) = 0.64225E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6942
4.8308 2.6742 2.3048 1.1940 1.1940 1.0788 1.0788 0.8958 0.8452 0.8452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.74293765
-Hartree energ DENC = -3042.66845253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82744070
PAW double counting = 5758.88058382 -5697.46310183
entropy T*S EENTRO = 0.03036165
eigenvalues EBANDS = -562.76419393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77927329 eV
energy without entropy = -89.80963494 energy(sigma->0) = -89.78939384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.2141529E-02 (-0.3191713E-04)
number of electron 50.0000005 magnetization
augmentation part 2.0551292 magnetization
Broyden mixing:
rms(total) = 0.28198E-02 rms(broyden)= 0.28175E-02
rms(prec ) = 0.45089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7565
5.7229 2.6282 2.4030 1.2548 1.2548 1.2351 1.1164 1.1164 0.8631 0.8631
0.8642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.74293765
-Hartree energ DENC = -3042.95815530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83295386
PAW double counting = 5762.93513519 -5701.51933839
entropy T*S EENTRO = 0.03015551
eigenvalues EBANDS = -562.48025453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78141482 eV
energy without entropy = -89.81157033 energy(sigma->0) = -89.79146666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) :-0.1035739E-02 (-0.1409745E-04)
number of electron 50.0000005 magnetization
augmentation part 2.0552052 magnetization
Broyden mixing:
rms(total) = 0.14118E-02 rms(broyden)= 0.14104E-02
rms(prec ) = 0.25589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7829
6.1418 2.8943 2.2983 1.6199 1.3734 1.1729 1.1729 1.0655 1.0655 0.8530
0.8530 0.8842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.74293765
-Hartree energ DENC = -3042.98813693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82913698
PAW double counting = 5762.22755104 -5700.81176115
entropy T*S EENTRO = 0.02983654
eigenvalues EBANDS = -562.44716588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78245056 eV
energy without entropy = -89.81228710 energy(sigma->0) = -89.79239607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.6392151E-03 (-0.1044507E-04)
number of electron 50.0000005 magnetization
augmentation part 2.0553095 magnetization
Broyden mixing:
rms(total) = 0.12530E-02 rms(broyden)= 0.12522E-02
rms(prec ) = 0.18562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8827
7.0324 3.4550 2.4053 2.4053 1.1827 1.1827 1.1581 1.1581 0.9880 0.8664
0.8664 0.8875 0.8875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.74293765
-Hartree energ DENC = -3042.95842495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82463364
PAW double counting = 5761.46107934 -5700.04475414
entropy T*S EENTRO = 0.02968351
eigenvalues EBANDS = -562.47339601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78308978 eV
energy without entropy = -89.81277328 energy(sigma->0) = -89.79298428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.2238182E-03 (-0.3556483E-05)
number of electron 50.0000005 magnetization
augmentation part 2.0553915 magnetization
Broyden mixing:
rms(total) = 0.85830E-03 rms(broyden)= 0.85778E-03
rms(prec ) = 0.12407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8595
7.2891 3.6769 2.4378 2.4378 1.1744 1.1744 1.1715 1.1715 1.0505 0.8558
0.8617 0.8617 0.9350 0.9350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.74293765
-Hartree energ DENC = -3042.93261839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82303061
PAW double counting = 5761.22186107 -5699.80519200
entropy T*S EENTRO = 0.02966104
eigenvalues EBANDS = -562.49814477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78331359 eV
energy without entropy = -89.81297463 energy(sigma->0) = -89.79320061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.8625197E-04 (-0.1119308E-05)
number of electron 50.0000005 magnetization
augmentation part 2.0553786 magnetization
Broyden mixing:
rms(total) = 0.48499E-03 rms(broyden)= 0.48476E-03
rms(prec ) = 0.77293E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9507
7.9352 4.2864 2.6475 2.4293 1.8809 1.1219 1.1219 1.1235 1.1235 0.8665
0.8665 1.0149 1.0149 0.9142 0.9142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.74293765
-Hartree energ DENC = -3042.92339787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82302553
PAW double counting = 5761.63132227 -5700.21465433
entropy T*S EENTRO = 0.02961530
eigenvalues EBANDS = -562.50739959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78339985 eV
energy without entropy = -89.81301515 energy(sigma->0) = -89.79327161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 481
total energy-change (2. order) :-0.7120478E-04 (-0.1871120E-05)
number of electron 50.0000005 magnetization
augmentation part 2.0552386 magnetization
Broyden mixing:
rms(total) = 0.50257E-03 rms(broyden)= 0.50205E-03
rms(prec ) = 0.71594E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8763
7.9851 4.3817 2.6455 2.3742 1.7759 1.1533 1.1533 1.0840 1.0840 1.0575
0.8552 0.8552 0.8908 0.8908 0.9172 0.9172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.74293765
-Hartree energ DENC = -3042.91783616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82356345
PAW double counting = 5762.23982210 -5700.82329716
entropy T*S EENTRO = 0.02954039
eigenvalues EBANDS = -562.51335250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78347105 eV
energy without entropy = -89.81301144 energy(sigma->0) = -89.79331785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) :-0.8496597E-05 (-0.2887975E-06)
number of electron 50.0000005 magnetization
augmentation part 2.0552386 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.74293765
-Hartree energ DENC = -3042.91629582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82350837
PAW double counting = 5762.04903632 -5700.63242085
entropy T*S EENTRO = 0.02953323
eigenvalues EBANDS = -562.51492964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78347955 eV
energy without entropy = -89.81301278 energy(sigma->0) = -89.79332396
--------------------------------------------------------------------------------------------------------
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 -79.6133 2 -79.5906 3 -79.7262 4 -79.7498 5 -93.0570
6 -93.0038 7 -93.1105 8 -92.6653 9 -39.6370 10 -39.6248
11 -39.6639 12 -39.6474 13 -39.7333 14 -39.6077 15 -39.3597
16 -39.3499 17 -39.5321 18 -44.0595
E-fermi : -5.7024 XC(G=0): -2.5923 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3710 2.00000
2 -24.0092 2.00000
3 -23.6399 2.00000
4 -23.2836 2.00000
5 -14.2286 2.00000
6 -13.4337 2.00000
7 -12.8086 2.00000
8 -11.4990 2.00000
9 -10.5014 2.00000
10 -10.0898 2.00000
11 -9.4606 2.00000
12 -9.3889 2.00000
13 -8.9030 2.00000
14 -8.8004 2.00000
15 -8.3285 2.00000
16 -8.1930 2.00000
17 -7.9183 2.00000
18 -7.2572 2.00000
19 -7.1786 2.00000
20 -6.9593 2.00000
21 -6.8628 2.00000
22 -6.2212 2.00151
23 -6.1327 2.00952
24 -5.9309 2.06857
25 -5.8434 1.92308
26 0.0057 0.00000
27 0.1730 0.00000
28 0.4004 0.00000
29 0.6623 0.00000
30 0.9235 0.00000
31 1.1592 0.00000
32 1.3499 0.00000
33 1.5155 0.00000
34 1.6121 0.00000
35 1.7485 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3714 2.00000
2 -24.0099 2.00000
3 -23.6403 2.00000
4 -23.2841 2.00000
5 -14.2289 2.00000
6 -13.4340 2.00000
7 -12.8089 2.00000
8 -11.4996 2.00000
9 -10.5002 2.00000
10 -10.0907 2.00000
11 -9.4631 2.00000
12 -9.3886 2.00000
13 -8.9026 2.00000
14 -8.8002 2.00000
15 -8.3289 2.00000
16 -8.1937 2.00000
17 -7.9195 2.00000
18 -7.2579 2.00000
19 -7.1800 2.00000
20 -6.9617 2.00000
21 -6.8637 2.00000
22 -6.2207 2.00153
23 -6.1302 2.00996
24 -5.9333 2.06925
25 -5.8468 1.93460
26 0.1195 0.00000
27 0.2518 0.00000
28 0.4367 0.00000
29 0.6472 0.00000
30 0.7604 0.00000
31 0.9980 0.00000
32 1.2183 0.00000
33 1.4427 0.00000
34 1.6636 0.00000
35 1.7426 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3714 2.00000
2 -24.0096 2.00000
3 -23.6404 2.00000
4 -23.2842 2.00000
5 -14.2281 2.00000
6 -13.4341 2.00000
7 -12.8108 2.00000
8 -11.4992 2.00000
9 -10.4970 2.00000
10 -10.0905 2.00000
11 -9.4626 2.00000
12 -9.3953 2.00000
13 -8.9022 2.00000
14 -8.8001 2.00000
15 -8.3292 2.00000
16 -8.1962 2.00000
17 -7.9187 2.00000
18 -7.2592 2.00000
19 -7.1737 2.00000
20 -6.9585 2.00000
21 -6.8605 2.00000
22 -6.2205 2.00153
23 -6.1340 2.00929
24 -5.9387 2.07029
25 -5.8378 1.90285
26 -0.0046 0.00000
27 0.2411 0.00000
28 0.3422 0.00000
29 0.6844 0.00000
30 0.9834 0.00000
31 1.0387 0.00000
32 1.1675 0.00000
33 1.5564 0.00000
34 1.5936 0.00000
35 1.6878 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3715 2.00000
2 -24.0096 2.00000
3 -23.6404 2.00000
4 -23.2841 2.00000
5 -14.2289 2.00000
6 -13.4338 2.00000
7 -12.8090 2.00000
8 -11.4996 2.00000
9 -10.5012 2.00000
10 -10.0903 2.00000
11 -9.4612 2.00000
12 -9.3891 2.00000
13 -8.9036 2.00000
14 -8.8014 2.00000
15 -8.3282 2.00000
16 -8.1944 2.00000
17 -7.9196 2.00000
18 -7.2574 2.00000
19 -7.1796 2.00000
20 -6.9602 2.00000
21 -6.8626 2.00000
22 -6.2219 2.00148
23 -6.1352 2.00909
24 -5.9295 2.06815
25 -5.8447 1.92756
26 0.0790 0.00000
27 0.2041 0.00000
28 0.4302 0.00000
29 0.6244 0.00000
30 0.8238 0.00000
31 1.2146 0.00000
32 1.3087 0.00000
33 1.4031 0.00000
34 1.5165 0.00000
35 1.7895 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3714 2.00000
2 -24.0098 2.00000
3 -23.6402 2.00000
4 -23.2841 2.00000
5 -14.2281 2.00000
6 -13.4342 2.00000
7 -12.8108 2.00000
8 -11.4993 2.00000
9 -10.4955 2.00000
10 -10.0910 2.00000
11 -9.4646 2.00000
12 -9.3946 2.00000
13 -8.9012 2.00000
14 -8.7994 2.00000
15 -8.3289 2.00000
16 -8.1964 2.00000
17 -7.9193 2.00000
18 -7.2587 2.00000
19 -7.1740 2.00000
20 -6.9602 2.00000
21 -6.8608 2.00000
22 -6.2192 2.00158
23 -6.1309 2.00983
24 -5.9408 2.07057
25 -5.8406 1.91331
26 0.0853 0.00000
27 0.3025 0.00000
28 0.4373 0.00000
29 0.5842 0.00000
30 0.8084 0.00000
31 1.1470 0.00000
32 1.2025 0.00000
33 1.3226 0.00000
34 1.4911 0.00000
35 1.6817 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3713 2.00000
2 -24.0097 2.00000
3 -23.6404 2.00000
4 -23.2841 2.00000
5 -14.2280 2.00000
6 -13.4341 2.00000
7 -12.8108 2.00000
8 -11.4993 2.00000
9 -10.4965 2.00000
10 -10.0906 2.00000
11 -9.4628 2.00000
12 -9.3951 2.00000
13 -8.9023 2.00000
14 -8.8004 2.00000
15 -8.3283 2.00000
16 -8.1972 2.00000
17 -7.9190 2.00000
18 -7.2585 2.00000
19 -7.1739 2.00000
20 -6.9588 2.00000
21 -6.8595 2.00000
22 -6.2205 2.00153
23 -6.1359 2.00898
24 -5.9369 2.07000
25 -5.8383 1.90506
26 0.0286 0.00000
27 0.2198 0.00000
28 0.4572 0.00000
29 0.7042 0.00000
30 0.8959 0.00000
31 1.0354 0.00000
32 1.2881 0.00000
33 1.4296 0.00000
34 1.5056 0.00000
35 1.5676 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3715 2.00000
2 -24.0097 2.00000
3 -23.6403 2.00000
4 -23.2841 2.00000
5 -14.2289 2.00000
6 -13.4339 2.00000
7 -12.8090 2.00000
8 -11.4998 2.00000
9 -10.4997 2.00000
10 -10.0907 2.00000
11 -9.4633 2.00000
12 -9.3885 2.00000
13 -8.9026 2.00000
14 -8.8006 2.00000
15 -8.3280 2.00000
16 -8.1948 2.00000
17 -7.9200 2.00000
18 -7.2571 2.00000
19 -7.1799 2.00000
20 -6.9616 2.00000
21 -6.8628 2.00000
22 -6.2205 2.00153
23 -6.1319 2.00965
24 -5.9317 2.06882
25 -5.8474 1.93663
26 0.1215 0.00000
27 0.2973 0.00000
28 0.5199 0.00000
29 0.6543 0.00000
30 0.8092 0.00000
31 0.9950 0.00000
32 1.2154 0.00000
33 1.3703 0.00000
34 1.5600 0.00000
35 1.6656 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3710 2.00000
2 -24.0093 2.00000
3 -23.6399 2.00000
4 -23.2837 2.00000
5 -14.2279 2.00000
6 -13.4339 2.00000
7 -12.8105 2.00000
8 -11.4991 2.00000
9 -10.4948 2.00000
10 -10.0907 2.00000
11 -9.4644 2.00000
12 -9.3943 2.00000
13 -8.9010 2.00000
14 -8.7994 2.00000
15 -8.3277 2.00000
16 -8.1971 2.00000
17 -7.9193 2.00000
18 -7.2577 2.00000
19 -7.1734 2.00000
20 -6.9595 2.00000
21 -6.8592 2.00000
22 -6.2185 2.00161
23 -6.1322 2.00959
24 -5.9387 2.07030
25 -5.8405 1.91275
26 0.0941 0.00000
27 0.2988 0.00000
28 0.4944 0.00000
29 0.6008 0.00000
30 0.9197 0.00000
31 1.1630 0.00000
32 1.2671 0.00000
33 1.3259 0.00000
34 1.4158 0.00000
35 1.6407 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
13.665 -16.742 -0.051 -0.023 0.010 0.064 0.029 -0.013
-16.742 20.542 0.064 0.029 -0.013 -0.081 -0.037 0.017
-0.051 0.064 -10.241 0.014 -0.039 12.648 -0.019 0.053
-0.023 0.029 0.014 -10.237 0.061 -0.019 12.643 -0.081
0.010 -0.013 -0.039 0.061 -10.321 0.053 -0.081 12.755
0.064 -0.081 12.648 -0.019 0.053 -15.540 0.026 -0.071
0.029 -0.037 -0.019 12.643 -0.081 0.026 -15.533 0.109
-0.013 0.017 0.053 -0.081 12.755 -0.071 0.109 -15.684
total augmentation occupancy for first ion, spin component: 1
3.022 0.578 0.180 0.080 -0.037 0.073 0.032 -0.015
0.578 0.143 0.164 0.074 -0.033 0.033 0.015 -0.007
0.180 0.164 2.294 -0.024 0.077 0.295 -0.018 0.054
0.080 0.074 -0.024 2.297 -0.127 -0.018 0.291 -0.084
-0.037 -0.033 0.077 -0.127 2.453 0.054 -0.084 0.403
0.073 0.033 0.295 -0.018 0.054 0.043 -0.005 0.015
0.032 0.015 -0.018 0.291 -0.084 -0.005 0.043 -0.023
-0.015 -0.007 0.054 -0.084 0.403 0.015 -0.023 0.074
------------------------ 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 -52.53536 1268.06465 -142.78847 -83.27317 -85.66280 -691.83266
Hartree 720.75896 1642.01057 680.14495 -49.33719 -46.96488 -490.53873
E(xc) -204.68092 -203.62831 -204.74292 -0.04751 -0.23395 -0.51813
Local -1257.78757 -3449.68607 -1133.29303 126.41712 124.79164 1168.98719
n-local 15.42978 15.64077 16.51408 -1.97128 0.67831 0.69269
augment 7.99214 5.91086 8.16729 0.62314 0.38877 0.42383
Kinetic 762.22751 710.52737 768.27725 9.23984 6.31218 10.69072
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.0623947 -3.6271009 -0.1877967 1.6509618 -0.6907407 -2.0950936
in kB -1.7021448 -5.8112589 -0.3008837 2.6451336 -1.1066891 -3.3567115
external PRESSURE = -2.6047625 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
-----------------------------------------------------------------------------------------------
-.463E+02 0.206E+03 0.673E+02 0.505E+02 -.227E+03 -.767E+02 -.416E+01 0.206E+02 0.930E+01 -.191E-02 0.127E-02 0.215E-02
-.538E+02 -.409E+02 0.145E+03 0.411E+02 0.384E+02 -.153E+03 0.128E+02 0.300E+01 0.833E+01 -.225E-02 0.190E-02 0.146E-02
0.460E+02 0.649E+02 -.162E+03 -.343E+02 -.678E+02 0.172E+03 -.119E+02 0.278E+01 -.931E+01 -.165E-02 0.282E-02 0.188E-02
0.534E+02 -.138E+03 -.702E+01 -.331E+02 0.119E+03 -.472E+01 -.205E+02 0.183E+02 0.122E+02 -.163E-02 0.420E-03 0.266E-02
0.121E+03 0.146E+03 -.167E+02 -.123E+03 -.148E+03 0.165E+02 0.164E+01 0.208E+01 0.348E+00 -.184E-02 0.908E-03 0.183E-02
-.176E+03 0.565E+02 0.426E+02 0.180E+03 -.585E+02 -.423E+02 -.391E+01 0.199E+01 -.356E+00 -.233E-04 0.154E-02 0.549E-03
0.113E+03 -.611E+02 -.156E+03 -.114E+03 0.629E+02 0.158E+03 0.156E+01 -.144E+01 -.200E+01 -.492E-03 0.181E-02 0.447E-03
-.547E+02 -.140E+03 0.608E+02 0.570E+02 0.147E+03 -.622E+02 -.261E+01 -.637E+01 0.131E+01 -.155E-02 0.223E-03 0.101E-02
0.101E+02 0.418E+02 -.302E+02 -.101E+02 -.443E+02 0.323E+02 0.280E-01 0.247E+01 -.202E+01 -.269E-03 -.582E-04 0.261E-03
0.462E+02 0.169E+02 0.259E+02 -.487E+02 -.170E+02 -.279E+02 0.251E+01 0.550E-01 0.190E+01 -.121E-03 0.264E-03 0.320E-03
-.336E+02 0.241E+02 0.379E+02 0.352E+02 -.255E+02 -.409E+02 -.147E+01 0.159E+01 0.247E+01 0.748E-04 0.970E-04 -.113E-03
-.469E+02 0.488E+01 -.278E+02 0.492E+02 -.448E+01 0.305E+02 -.215E+01 -.154E+00 -.240E+01 0.133E-03 0.301E-03 0.392E-03
0.504E+02 -.754E+01 -.150E+02 -.535E+02 0.760E+01 0.151E+02 0.312E+01 -.131E+00 -.568E-01 0.213E-03 0.160E-03 0.225E-03
-.723E+01 -.179E+02 -.490E+02 0.848E+01 0.187E+02 0.517E+02 -.136E+01 -.964E+00 -.270E+01 -.277E-03 0.113E-03 -.115E-03
0.198E+02 -.379E+02 0.253E+02 -.220E+02 0.393E+02 -.259E+02 0.233E+01 -.163E+01 0.161E+00 -.313E-03 -.229E-03 0.436E-03
-.184E+02 -.236E+02 0.392E+02 0.200E+02 0.245E+02 -.421E+02 -.957E+00 -.968E+00 0.279E+01 -.174E-03 -.301E-04 -.979E-04
-.344E+02 -.289E+02 -.238E+02 0.361E+02 0.299E+02 0.262E+02 -.142E+01 -.967E+00 -.261E+01 -.347E-03 -.648E-04 0.352E-03
0.364E+02 -.978E+02 0.234E+02 -.385E+02 0.105E+03 -.260E+02 0.188E+01 -.761E+01 0.285E+01 0.587E-04 -.101E-02 0.707E-03
-----------------------------------------------------------------------------------------------
0.246E+02 -.326E+02 -.202E+02 0.711E-14 0.000E+00 0.497E-13 -.246E+02 0.326E+02 0.202E+02 -.124E-01 0.104E-01 0.144E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69156 2.28981 4.82356 0.104292 -0.183262 -0.093218
5.22780 4.75755 3.99741 -0.005709 0.534973 -0.170713
3.33075 3.72070 6.60907 -0.153964 -0.080218 0.373779
3.35505 6.14135 5.76903 -0.175271 -0.264906 0.415347
3.32911 2.35396 5.71046 -0.346148 -0.093742 0.170218
5.89536 3.31448 4.38134 -0.260782 0.005451 0.028079
2.77635 5.20231 7.00046 0.077741 0.371036 -0.116490
5.21407 6.42919 4.04106 -0.292091 0.069415 -0.016467
3.31253 1.19841 6.64213 0.015282 -0.082733 0.009888
2.13981 2.33050 4.81349 -0.001973 0.014151 -0.020350
6.55261 2.63531 3.25799 0.117760 0.090571 -0.464032
6.87041 3.41097 5.48306 0.138576 0.241943 0.290376
1.28380 5.25913 7.03488 0.044377 -0.071314 0.064042
3.39912 5.64255 8.28057 -0.111654 -0.155191 0.035184
3.94496 7.24891 4.02109 0.205296 -0.225778 -0.505996
5.73159 6.87087 2.72193 0.591302 -0.086170 -0.072607
5.93128 6.89037 5.26127 0.317097 0.028385 -0.219115
3.11468 7.02881 5.46178 -0.264132 -0.112612 0.292073
-----------------------------------------------------------------------------------
total drift: -0.001171 0.001277 -0.022447
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.7834795474 eV
energy without entropy= -89.8130127751 energy(sigma->0) = -89.79332396
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.978 0.006 4.222
2 1.232 2.969 0.004 4.205
3 1.233 2.989 0.005 4.226
4 1.242 2.969 0.009 4.221
5 0.673 0.969 0.317 1.959
6 0.673 0.970 0.314 1.956
7 0.672 0.962 0.304 1.938
8 0.679 0.950 0.202 1.831
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.155 0.001 0.000 0.155
12 0.154 0.001 0.000 0.155
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.154 0.001 0.000 0.155
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.151
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.17 15.77 1.16 26.10
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 159.759
User time (sec): 158.895
System time (sec): 0.864
Elapsed time (sec): 159.955
Maximum memory used (kb): 889532.
Average memory used (kb): N/A
Minor page faults: 142898
Major page faults: 0
Voluntary context switches: 2256