iterations/neb0_image03_iter277_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 09:25:57
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 0.457 0.264 0.484- 5 1.63 6 1.64
2 0.543 0.493 0.371- 6 1.64 8 1.65
3 0.304 0.361 0.685- 5 1.64 7 1.64
4 0.297 0.627 0.629- 18 0.97 7 1.64
5 0.324 0.241 0.576- 9 1.48 10 1.49 1 1.63 3 1.64
6 0.588 0.347 0.431- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.251 0.509 0.733- 14 1.48 13 1.49 3 1.64 4 1.64
8 0.565 0.656 0.369- 15 1.49 17 1.50 16 1.50 2 1.65
9 0.342 0.114 0.650- 5 1.48
10 0.207 0.237 0.485- 5 1.49
11 0.649 0.269 0.320- 6 1.49
12 0.684 0.366 0.545- 6 1.49
13 0.103 0.500 0.751- 7 1.49
14 0.318 0.546 0.860- 7 1.48
15 0.431 0.718 0.355- 8 1.49
16 0.649 0.694 0.251- 8 1.50
17 0.631 0.702 0.496- 8 1.50
18 0.265 0.629 0.538- 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)
0.457374420 0.263831700 0.483946340
0.542986770 0.492756060 0.371360110
0.304257180 0.361363670 0.685199400
0.296881960 0.627377990 0.629250320
0.324458250 0.240961620 0.576192250
0.588419060 0.346982850 0.431188150
0.250911860 0.508903630 0.733471610
0.565268890 0.655951620 0.369215430
0.341811500 0.114102520 0.650432630
0.207113490 0.236750240 0.485236710
0.649459670 0.269401860 0.320069480
0.683646090 0.366424030 0.544556720
0.103118540 0.499842490 0.751130480
0.318249950 0.545558100 0.859876040
0.430844450 0.717867050 0.355457340
0.649371920 0.693874300 0.250607560
0.630721100 0.701647030 0.495833900
0.265190990 0.628921250 0.538033120
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)
0.45737442 0.26383170 0.48394634
0.54298677 0.49275606 0.37136011
0.30425718 0.36136367 0.68519940
0.29688196 0.62737799 0.62925032
0.32445825 0.24096162 0.57619225
0.58841906 0.34698285 0.43118815
0.25091186 0.50890363 0.73347161
0.56526889 0.65595162 0.36921543
0.34181150 0.11410252 0.65043263
0.20711349 0.23675024 0.48523671
0.64945967 0.26940186 0.32006948
0.68364609 0.36642403 0.54455672
0.10311854 0.49984249 0.75113048
0.31824995 0.54555810 0.85987604
0.43084445 0.71786705 0.35545734
0.64937192 0.69387430 0.25060756
0.63072110 0.70164703 0.49583390
0.26519099 0.62892125 0.53803312
position of ions in cartesian coordinates (Angst):
4.57374420 2.63831700 4.83946340
5.42986770 4.92756060 3.71360110
3.04257180 3.61363670 6.85199400
2.96881960 6.27377990 6.29250320
3.24458250 2.40961620 5.76192250
5.88419060 3.46982850 4.31188150
2.50911860 5.08903630 7.33471610
5.65268890 6.55951620 3.69215430
3.41811500 1.14102520 6.50432630
2.07113490 2.36750240 4.85236710
6.49459670 2.69401860 3.20069480
6.83646090 3.66424030 5.44556720
1.03118540 4.99842490 7.51130480
3.18249950 5.45558100 8.59876040
4.30844450 7.17867050 3.55457340
6.49371920 6.93874300 2.50607560
6.30721100 7.01647030 4.95833900
2.65190990 6.28921250 5.38033120
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3639814E+03 (-0.1432904E+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 = 847.77862389
-Hartree energ DENC = -2641.07707213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84362291
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00065575
eigenvalues EBANDS = -275.28791851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.98141841 eV
energy without entropy = 363.98207416 energy(sigma->0) = 363.98163699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3621250E+03 (-0.3492743E+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 = 847.77862389
-Hartree energ DENC = -2641.07707213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84362291
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00168862
eigenvalues EBANDS = -637.41521655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.85646474 eV
energy without entropy = 1.85477612 energy(sigma->0) = 1.85590187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9792947E+02 (-0.9762120E+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 = 847.77862389
-Hartree energ DENC = -2641.07707213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84362291
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02286268
eigenvalues EBANDS = -735.36586467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.07300932 eV
energy without entropy = -96.09587201 energy(sigma->0) = -96.08063022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4282276E+01 (-0.4272033E+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 = 847.77862389
-Hartree energ DENC = -2641.07707213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84362291
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02801604
eigenvalues EBANDS = -739.65329423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35528552 eV
energy without entropy = -100.38330156 energy(sigma->0) = -100.36462420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8256236E-01 (-0.8253888E-01)
number of electron 49.9999925 magnetization
augmentation part 2.6829028 magnetization
Broyden mixing:
rms(total) = 0.22362E+01 rms(broyden)= 0.22352E+01
rms(prec ) = 0.27484E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.77862389
-Hartree energ DENC = -2641.07707213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84362291
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02778791
eigenvalues EBANDS = -739.73562846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.43784788 eV
energy without entropy = -100.46563580 energy(sigma->0) = -100.44711052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8722493E+01 (-0.3145520E+01)
number of electron 49.9999937 magnetization
augmentation part 2.1193405 magnetization
Broyden mixing:
rms(total) = 0.11764E+01 rms(broyden)= 0.11760E+01
rms(prec ) = 0.13107E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1681
1.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.77862389
-Hartree energ DENC = -2744.99816165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64484341
PAW double counting = 3120.47284511 -3058.90856191
entropy T*S EENTRO = 0.02603132
eigenvalues EBANDS = -632.36612654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71535517 eV
energy without entropy = -91.74138649 energy(sigma->0) = -91.72403227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8451559E+00 (-0.1802512E+00)
number of electron 49.9999940 magnetization
augmentation part 2.0322358 magnetization
Broyden mixing:
rms(total) = 0.48466E+00 rms(broyden)= 0.48459E+00
rms(prec ) = 0.59203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
1.1324 1.3887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.77862389
-Hartree energ DENC = -2771.53445401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.76028528
PAW double counting = 4766.92954199 -4705.48479816
entropy T*S EENTRO = 0.02574887
eigenvalues EBANDS = -606.98029829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87019923 eV
energy without entropy = -90.89594810 energy(sigma->0) = -90.87878219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3901763E+00 (-0.5535674E-01)
number of electron 49.9999939 magnetization
augmentation part 2.0531913 magnetization
Broyden mixing:
rms(total) = 0.16997E+00 rms(broyden)= 0.16995E+00
rms(prec ) = 0.23186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
2.1996 1.1021 1.1021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.77862389
-Hartree energ DENC = -2786.87743973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.02182499
PAW double counting = 5490.52298725 -5429.08608531
entropy T*S EENTRO = 0.02521863
eigenvalues EBANDS = -592.50030380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48002289 eV
energy without entropy = -90.50524152 energy(sigma->0) = -90.48842910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9017799E-01 (-0.1342261E-01)
number of electron 49.9999938 magnetization
augmentation part 2.0572917 magnetization
Broyden mixing:
rms(total) = 0.43561E-01 rms(broyden)= 0.43539E-01
rms(prec ) = 0.87466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5179
2.3727 1.1099 1.1099 1.4792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.77862389
-Hartree energ DENC = -2802.91319064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05476396
PAW double counting = 5801.89271096 -5740.50905843
entropy T*S EENTRO = 0.02519908
eigenvalues EBANDS = -577.35404493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38984490 eV
energy without entropy = -90.41504398 energy(sigma->0) = -90.39824460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5982351E-02 (-0.4520493E-02)
number of electron 49.9999939 magnetization
augmentation part 2.0470265 magnetization
Broyden mixing:
rms(total) = 0.32747E-01 rms(broyden)= 0.32732E-01
rms(prec ) = 0.57333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4963
2.1761 2.1761 0.9004 1.1144 1.1144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.77862389
-Hartree energ DENC = -2811.22737241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41010901
PAW double counting = 5836.37631879 -5775.00708270
entropy T*S EENTRO = 0.02520027
eigenvalues EBANDS = -569.37481060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38386255 eV
energy without entropy = -90.40906282 energy(sigma->0) = -90.39226264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.4195947E-02 (-0.6845070E-03)
number of electron 49.9999939 magnetization
augmentation part 2.0502828 magnetization
Broyden mixing:
rms(total) = 0.11862E-01 rms(broyden)= 0.11853E-01
rms(prec ) = 0.33464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5220
2.6251 2.1750 1.0332 1.0332 1.1328 1.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.77862389
-Hartree energ DENC = -2812.31260631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36261987
PAW double counting = 5786.56732353 -5725.16489554
entropy T*S EENTRO = 0.02514990
eigenvalues EBANDS = -568.27942503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38805850 eV
energy without entropy = -90.41320840 energy(sigma->0) = -90.39644180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3111029E-02 (-0.4558826E-03)
number of electron 49.9999939 magnetization
augmentation part 2.0518548 magnetization
Broyden mixing:
rms(total) = 0.10922E-01 rms(broyden)= 0.10919E-01
rms(prec ) = 0.22935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5534
2.7143 2.7143 1.1849 1.1849 0.9837 1.0459 1.0459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.77862389
-Hartree energ DENC = -2815.06002891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44961412
PAW double counting = 5788.75730925 -5727.34635028
entropy T*S EENTRO = 0.02511695
eigenvalues EBANDS = -565.63060575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39116953 eV
energy without entropy = -90.41628648 energy(sigma->0) = -90.39954184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 689
total energy-change (2. order) :-0.4298458E-02 (-0.1245940E-03)
number of electron 49.9999939 magnetization
augmentation part 2.0520642 magnetization
Broyden mixing:
rms(total) = 0.81327E-02 rms(broyden)= 0.81314E-02
rms(prec ) = 0.14471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7020
3.6210 2.3813 2.3813 0.9490 1.1092 1.1092 1.0325 1.0325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.77862389
-Hartree energ DENC = -2816.34768772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44501144
PAW double counting = 5770.09631042 -5708.67639569
entropy T*S EENTRO = 0.02511218
eigenvalues EBANDS = -564.35159369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39546798 eV
energy without entropy = -90.42058016 energy(sigma->0) = -90.40383871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3495276E-02 (-0.1431619E-03)
number of electron 49.9999939 magnetization
augmentation part 2.0498154 magnetization
Broyden mixing:
rms(total) = 0.51304E-02 rms(broyden)= 0.51278E-02
rms(prec ) = 0.81995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7613
4.6085 2.5990 2.3073 1.1420 1.1420 1.1291 0.9133 1.0053 1.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.77862389
-Hartree energ DENC = -2817.88357381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49617862
PAW double counting = 5787.65118233 -5726.23464040
entropy T*S EENTRO = 0.02511212
eigenvalues EBANDS = -562.86699721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39896326 eV
energy without entropy = -90.42407538 energy(sigma->0) = -90.40733397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1773087E-02 (-0.2207380E-04)
number of electron 49.9999939 magnetization
augmentation part 2.0502032 magnetization
Broyden mixing:
rms(total) = 0.24595E-02 rms(broyden)= 0.24591E-02
rms(prec ) = 0.45570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8820
5.6163 2.7551 2.4623 1.7280 1.0487 1.0487 0.9385 1.0296 1.0962 1.0962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.77862389
-Hartree energ DENC = -2817.96515028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48253596
PAW double counting = 5779.28736669 -5717.86926600
entropy T*S EENTRO = 0.02508232
eigenvalues EBANDS = -562.77508012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40073635 eV
energy without entropy = -90.42581867 energy(sigma->0) = -90.40909712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.1651330E-02 (-0.4428512E-04)
number of electron 49.9999939 magnetization
augmentation part 2.0512255 magnetization
Broyden mixing:
rms(total) = 0.31719E-02 rms(broyden)= 0.31701E-02
rms(prec ) = 0.42608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8041
5.9119 2.8118 2.4094 1.7431 1.0120 1.0120 0.9123 1.0552 1.0552 0.9612
0.9612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.77862389
-Hartree energ DENC = -2817.98052564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47416300
PAW double counting = 5777.09645356 -5715.67727039
entropy T*S EENTRO = 0.02506921
eigenvalues EBANDS = -562.75405250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40238768 eV
energy without entropy = -90.42745689 energy(sigma->0) = -90.41074408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2106817E-03 (-0.5861241E-05)
number of electron 49.9999939 magnetization
augmentation part 2.0508857 magnetization
Broyden mixing:
rms(total) = 0.18638E-02 rms(broyden)= 0.18635E-02
rms(prec ) = 0.25988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7801
6.0412 2.8118 2.1776 2.0770 1.0556 1.0556 1.1409 1.1409 0.9977 0.9091
0.9770 0.9770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.77862389
-Hartree energ DENC = -2818.01702355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47589138
PAW double counting = 5778.77688170 -5717.35850702
entropy T*S EENTRO = 0.02508280
eigenvalues EBANDS = -562.71869875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40259836 eV
energy without entropy = -90.42768116 energy(sigma->0) = -90.41095929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3764799E-03 (-0.8816672E-05)
number of electron 49.9999939 magnetization
augmentation part 2.0508013 magnetization
Broyden mixing:
rms(total) = 0.80615E-03 rms(broyden)= 0.80470E-03
rms(prec ) = 0.13325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9094
6.8868 3.5922 2.5714 2.1888 1.5043 1.0876 1.0876 0.9460 0.9460 1.0136
1.0136 0.9920 0.9920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.77862389
-Hartree energ DENC = -2817.97448193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47267985
PAW double counting = 5779.19602671 -5717.77743631
entropy T*S EENTRO = 0.02508034
eigenvalues EBANDS = -562.75861858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40297484 eV
energy without entropy = -90.42805518 energy(sigma->0) = -90.41133495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 524
total energy-change (2. order) :-0.2358420E-03 (-0.2368548E-05)
number of electron 49.9999939 magnetization
augmentation part 2.0506554 magnetization
Broyden mixing:
rms(total) = 0.61477E-03 rms(broyden)= 0.61452E-03
rms(prec ) = 0.85566E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9365
7.1523 3.9581 2.5530 2.3955 1.7994 1.0597 1.0597 1.0204 1.0204 1.1007
1.1007 0.9716 0.9599 0.9599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.77862389
-Hartree energ DENC = -2817.99891162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47378774
PAW double counting = 5780.61513248 -5719.19710827
entropy T*S EENTRO = 0.02507425
eigenvalues EBANDS = -562.73496033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40321068 eV
energy without entropy = -90.42828493 energy(sigma->0) = -90.41156876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8644599E-04 (-0.1231978E-05)
number of electron 49.9999939 magnetization
augmentation part 2.0505988 magnetization
Broyden mixing:
rms(total) = 0.29208E-03 rms(broyden)= 0.29184E-03
rms(prec ) = 0.41037E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0115
7.4804 4.5250 2.6317 2.6317 1.8844 1.8844 1.0514 1.0514 1.0297 1.0297
1.0706 1.0706 0.9249 0.9532 0.9532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.77862389
-Hartree energ DENC = -2817.98927009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47338960
PAW double counting = 5780.16829336 -5718.75001748
entropy T*S EENTRO = 0.02506989
eigenvalues EBANDS = -562.74453751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40329713 eV
energy without entropy = -90.42836702 energy(sigma->0) = -90.41165376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 470
total energy-change (2. order) :-0.4326862E-04 (-0.1348253E-05)
number of electron 49.9999939 magnetization
augmentation part 2.0507206 magnetization
Broyden mixing:
rms(total) = 0.44973E-03 rms(broyden)= 0.44942E-03
rms(prec ) = 0.57429E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9315
7.5601 4.6571 2.6196 2.6196 1.8612 1.8612 1.0658 1.0658 1.0294 1.0294
1.0685 1.0685 0.9231 0.9635 0.9635 0.5472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.77862389
-Hartree energ DENC = -2817.97029131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47245834
PAW double counting = 5779.42133035 -5718.00277567
entropy T*S EENTRO = 0.02506760
eigenvalues EBANDS = -562.76290479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40334040 eV
energy without entropy = -90.42840799 energy(sigma->0) = -90.41169626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1518569E-05 (-0.1164432E-06)
number of electron 49.9999939 magnetization
augmentation part 2.0507206 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.77862389
-Hartree energ DENC = -2817.97461437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47271219
PAW double counting = 5779.57290878 -5718.15444586
entropy T*S EENTRO = 0.02506976
eigenvalues EBANDS = -562.75874750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40334191 eV
energy without entropy = -90.42841168 energy(sigma->0) = -90.41169850
--------------------------------------------------------------------------------------------------------
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 -79.7122 2 -79.6392 3 -79.6465 4 -79.6565 5 -93.1072
6 -93.0994 7 -92.9159 8 -92.7515 9 -39.6937 10 -39.7103
11 -39.5839 12 -39.6242 13 -39.4981 14 -39.5360 15 -39.7628
16 -39.6341 17 -39.6592 18 -44.0497
E-fermi : -5.7774 XC(G=0): -2.6689 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2442 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.686 -16.769 -0.029 -0.020 0.001 0.037 0.025 -0.002
-16.769 20.577 0.038 0.025 -0.002 -0.047 -0.032 0.002
-0.029 0.038 -10.250 0.022 -0.047 12.662 -0.030 0.063
-0.020 0.025 0.022 -10.261 0.066 -0.030 12.676 -0.088
0.001 -0.002 -0.047 0.066 -10.343 0.063 -0.088 12.786
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0.025 -0.032 -0.030 12.676 -0.088 0.040 -15.579 0.118
-0.002 0.002 0.063 -0.088 12.786 -0.085 0.118 -15.727
total augmentation occupancy for first ion, spin component: 1
3.027 0.582 0.101 0.068 -0.007 0.041 0.028 -0.003
0.582 0.140 0.095 0.063 -0.005 0.018 0.012 -0.001
0.101 0.095 2.274 -0.043 0.097 0.280 -0.030 0.065
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-0.003 -0.001 0.065 -0.091 0.407 0.018 -0.026 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -52.18381 896.76708 3.19323 35.13412 -93.53198 -601.11566
Hartree 722.29733 1352.48119 743.21988 8.87082 -49.34729 -444.27869
E(xc) -204.48851 -203.70004 -204.23852 0.08181 -0.09439 -0.24332
Local -1261.48416 -2809.98597 -1319.74053 -40.78771 137.93549 1039.49760
n-local 16.15902 15.67348 16.98884 0.20235 -0.44524 0.08424
augment 8.06819 7.09872 6.79615 -0.16692 0.24773 0.00416
Kinetic 761.20203 731.97913 743.33788 -3.54275 5.03976 6.28498
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8968598 -2.1533515 -2.9100214 -0.2082584 -0.1959116 0.2333170
in kB -4.6412832 -3.4500510 -4.6623703 -0.3336668 -0.3138851 0.3738152
external PRESSURE = -4.2512348 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
-----------------------------------------------------------------------------------------------
-.312E+02 0.155E+03 0.615E+02 0.318E+02 -.167E+03 -.696E+02 -.476E+00 0.121E+02 0.802E+01 0.164E-03 -.113E-02 -.113E-03
-.270E+02 -.432E+02 0.125E+03 0.136E+02 0.396E+02 -.137E+03 0.134E+02 0.351E+01 0.117E+02 0.738E-03 0.184E-03 0.103E-02
0.431E+02 0.729E+02 -.140E+03 -.365E+02 -.778E+02 0.153E+03 -.651E+01 0.477E+01 -.124E+02 -.549E-03 -.397E-03 -.165E-03
0.147E+02 -.185E+03 -.208E+02 0.855E+01 0.209E+03 0.390E+02 -.232E+02 -.231E+02 -.182E+02 0.272E-03 0.969E-03 0.109E-03
0.949E+02 0.145E+03 -.296E-01 -.972E+02 -.148E+03 -.247E+00 0.229E+01 0.280E+01 0.364E+00 0.701E-04 -.562E-03 -.237E-03
-.155E+03 0.674E+02 0.253E+02 0.159E+03 -.682E+02 -.254E+02 -.395E+01 0.857E+00 0.296E-01 0.537E-03 -.224E-02 0.969E-03
0.944E+02 -.411E+02 -.140E+03 -.959E+02 0.427E+02 0.142E+03 0.146E+01 -.170E+01 -.218E+01 -.465E-04 0.612E-03 -.141E-03
-.474E+02 -.143E+03 0.409E+02 0.477E+02 0.146E+03 -.407E+02 -.188E+00 -.300E+01 -.248E+00 0.190E-03 0.241E-02 0.148E-03
0.297E+01 0.449E+02 -.232E+02 -.259E+01 -.478E+02 0.249E+02 -.388E+00 0.277E+01 -.163E+01 -.655E-04 -.129E-03 -.251E-04
0.434E+02 0.171E+02 0.273E+02 -.460E+02 -.172E+02 -.294E+02 0.249E+01 0.101E+00 0.195E+01 -.643E-04 -.868E-04 0.768E-06
-.300E+02 0.281E+02 0.351E+02 0.313E+02 -.298E+02 -.374E+02 -.131E+01 0.166E+01 0.240E+01 0.856E-04 -.224E-03 0.568E-04
-.427E+02 0.288E+01 -.289E+02 0.447E+02 -.248E+01 0.313E+02 -.199E+01 -.396E+00 -.238E+01 0.866E-04 -.120E-03 0.315E-04
0.480E+02 -.285E+01 -.177E+02 -.511E+02 0.270E+01 0.180E+02 0.310E+01 0.196E+00 -.406E+00 -.840E-04 0.132E-04 0.130E-04
-.975E+01 -.144E+02 -.471E+02 0.113E+02 0.152E+02 0.500E+02 -.149E+01 -.823E+00 -.277E+01 -.810E-05 0.883E-04 0.405E-04
0.247E+02 -.302E+02 0.166E+02 -.276E+02 0.316E+02 -.169E+02 0.280E+01 -.131E+01 0.304E+00 -.472E-04 0.251E-03 0.463E-04
-.245E+02 -.205E+02 0.320E+02 0.262E+02 0.212E+02 -.343E+02 -.170E+01 -.771E+00 0.242E+01 0.252E-04 0.206E-03 -.206E-04
-.259E+02 -.260E+02 -.242E+02 0.272E+02 0.270E+02 0.267E+02 -.133E+01 -.944E+00 -.263E+01 -.360E-04 0.174E-03 0.109E-04
0.417E+02 -.228E+02 0.860E+02 -.444E+02 0.232E+02 -.942E+02 0.261E+01 -.360E+00 0.801E+01 0.875E-04 0.112E-03 0.317E-03
-----------------------------------------------------------------------------------------------
0.143E+02 0.365E+01 0.762E+01 0.995E-13 0.142E-13 -.568E-13 -.143E+02 -.364E+01 -.762E+01 0.135E-02 0.132E-03 0.207E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57374 2.63832 4.83946 0.147909 0.046615 -0.094220
5.42987 4.92756 3.71360 0.030977 -0.103954 0.027588
3.04257 3.61364 6.85199 0.051636 -0.143537 -0.003168
2.96882 6.27378 6.29250 0.122235 0.230711 -0.003638
3.24458 2.40962 5.76192 -0.009172 0.093571 0.086911
5.88419 3.46983 4.31188 0.006520 0.002322 -0.048609
2.50912 5.08904 7.33472 -0.057470 -0.090970 0.164395
5.65269 6.55952 3.69215 0.118355 0.018603 -0.029715
3.41811 1.14103 6.50433 -0.006809 -0.093995 0.058662
2.07113 2.36750 4.85237 -0.098308 -0.020026 -0.059762
6.49460 2.69402 3.20069 -0.013348 -0.038575 0.042108
6.83646 3.66424 5.44557 -0.030151 0.008875 -0.017618
1.03119 4.99842 7.51130 -0.014439 0.043284 -0.100223
3.18250 5.45558 8.59876 0.043925 -0.029231 0.087532
4.30844 7.17867 3.55457 -0.073180 0.106262 -0.003392
6.49372 6.93874 2.50608 -0.080334 -0.037095 0.153308
6.30721 7.01647 4.95834 -0.016371 0.002181 -0.091593
2.65191 6.28921 5.38033 -0.121975 0.004960 -0.168566
-----------------------------------------------------------------------------------
total drift: -0.012040 0.017235 0.004906
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4033419145 eV
energy without entropy= -90.4284116794 energy(sigma->0) = -90.41169850
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.983 0.004 4.221
2 1.234 2.976 0.005 4.215
3 1.234 2.982 0.004 4.220
4 1.244 2.954 0.010 4.208
5 0.671 0.962 0.315 1.948
6 0.669 0.957 0.309 1.935
7 0.675 0.967 0.307 1.949
8 0.687 0.975 0.203 1.865
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.153
16 0.149 0.001 0.000 0.150
17 0.150 0.001 0.000 0.150
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.77 1.16 26.09
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.999
User time (sec): 157.708
System time (sec): 1.292
Elapsed time (sec): 159.275
Maximum memory used (kb): 893388.
Average memory used (kb): N/A
Minor page faults: 163310
Major page faults: 0
Voluntary context switches: 3541