./iterations/neb0_image05_iter82_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:18:06
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 0.471 0.224 0.488- 5 1.64 6 1.66
2 0.529 0.480 0.419- 6 1.63 8 1.69
3 0.327 0.357 0.675- 7 1.63 5 1.66
4 0.346 0.596 0.546- 18 1.02 7 1.70 8 2.03
5 0.332 0.224 0.575- 10 1.49 9 1.49 1 1.64 3 1.66
6 0.589 0.331 0.444- 12 1.48 11 1.49 2 1.63 1 1.66
7 0.289 0.515 0.683- 14 1.49 13 1.49 3 1.63 4 1.70
8 0.503 0.647 0.428- 17 1.48 16 1.49 15 1.63 2 1.69 4 2.03
9 0.327 0.103 0.662- 5 1.49
10 0.215 0.233 0.483- 5 1.49
11 0.652 0.279 0.319- 6 1.49
12 0.686 0.336 0.556- 6 1.48
13 0.142 0.541 0.675- 7 1.49
14 0.354 0.573 0.804- 7 1.49
15 0.396 0.770 0.435- 8 1.63
16 0.534 0.675 0.285- 8 1.49
17 0.598 0.696 0.530- 8 1.48
18 0.320 0.692 0.522- 4 1.02
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)
0.470558250 0.224217900 0.487589060
0.528882080 0.480022360 0.419389940
0.327411800 0.357352620 0.675134750
0.346016400 0.596398080 0.545775550
0.332253420 0.224332360 0.575455870
0.589256010 0.331007870 0.443983420
0.288619670 0.515342910 0.683241220
0.503260640 0.646544890 0.428142640
0.326598080 0.103246410 0.662072580
0.215325040 0.232508550 0.483497250
0.651805580 0.278752860 0.319402680
0.686062920 0.335736270 0.556459990
0.141789050 0.540904900 0.674637140
0.354434330 0.573470140 0.803879370
0.396361860 0.769665790 0.434855580
0.533743780 0.675165110 0.285450200
0.598153710 0.695770310 0.530348710
0.319553480 0.692078610 0.521742040
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)
0.47055825 0.22421790 0.48758906
0.52888208 0.48002236 0.41938994
0.32741180 0.35735262 0.67513475
0.34601640 0.59639808 0.54577555
0.33225342 0.22433236 0.57545587
0.58925601 0.33100787 0.44398342
0.28861967 0.51534291 0.68324122
0.50326064 0.64654489 0.42814264
0.32659808 0.10324641 0.66207258
0.21532504 0.23250855 0.48349725
0.65180558 0.27875286 0.31940268
0.68606292 0.33573627 0.55645999
0.14178905 0.54090490 0.67463714
0.35443433 0.57347014 0.80387937
0.39636186 0.76966579 0.43485558
0.53374378 0.67516511 0.28545020
0.59815371 0.69577031 0.53034871
0.31955348 0.69207861 0.52174204
position of ions in cartesian coordinates (Angst):
4.70558250 2.24217900 4.87589060
5.28882080 4.80022360 4.19389940
3.27411800 3.57352620 6.75134750
3.46016400 5.96398080 5.45775550
3.32253420 2.24332360 5.75455870
5.89256010 3.31007870 4.43983420
2.88619670 5.15342910 6.83241220
5.03260640 6.46544890 4.28142640
3.26598080 1.03246410 6.62072580
2.15325040 2.32508550 4.83497250
6.51805580 2.78752860 3.19402680
6.86062920 3.35736270 5.56459990
1.41789050 5.40904900 6.74637140
3.54434330 5.73470140 8.03879370
3.96361860 7.69665790 4.34855580
5.33743780 6.75165110 2.85450200
5.98153710 6.95770310 5.30348710
3.19553480 6.92078610 5.21742040
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3729855E+03 (-0.1430394E+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 = 1138.77275728
-Hartree energ DENC = -2931.92777508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62944152
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00389929
eigenvalues EBANDS = -267.21764131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.98549970 eV
energy without entropy = 372.98160041 energy(sigma->0) = 372.98419993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.3695631E+03 (-0.3573896E+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 = 1138.77275728
-Hartree energ DENC = -2931.92777508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62944152
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00503089
eigenvalues EBANDS = -636.78184338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.42242923 eV
energy without entropy = 3.41739834 energy(sigma->0) = 3.42075226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9754026E+02 (-0.9719592E+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 = 1138.77275728
-Hartree energ DENC = -2931.92777508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62944152
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01177954
eigenvalues EBANDS = -734.32884707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.11782581 eV
energy without entropy = -94.12960535 energy(sigma->0) = -94.12175232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4517899E+01 (-0.4506599E+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 = 1138.77275728
-Hartree energ DENC = -2931.92777508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62944152
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159840
eigenvalues EBANDS = -738.84656514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.63572502 eV
energy without entropy = -98.64732342 energy(sigma->0) = -98.63959116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9872268E-01 (-0.9868213E-01)
number of electron 49.9999994 magnetization
augmentation part 2.6592949 magnetization
Broyden mixing:
rms(total) = 0.21805E+01 rms(broyden)= 0.21796E+01
rms(prec ) = 0.26812E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77275728
-Hartree energ DENC = -2931.92777508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62944152
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159807
eigenvalues EBANDS = -738.94528749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.73444770 eV
energy without entropy = -98.74604577 energy(sigma->0) = -98.73831373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8262779E+01 (-0.2881297E+01)
number of electron 49.9999993 magnetization
augmentation part 2.1097263 magnetization
Broyden mixing:
rms(total) = 0.11164E+01 rms(broyden)= 0.11160E+01
rms(prec ) = 0.12554E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
1.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77275728
-Hartree energ DENC = -3030.82574296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.10547390
PAW double counting = 3057.88136861 -2996.20790188
entropy T*S EENTRO = 0.01358554
eigenvalues EBANDS = -636.84636024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47166855 eV
energy without entropy = -90.48525409 energy(sigma->0) = -90.47619707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8531806E+00 (-0.1795649E+00)
number of electron 49.9999991 magnetization
augmentation part 2.0247214 magnetization
Broyden mixing:
rms(total) = 0.46792E+00 rms(broyden)= 0.46786E+00
rms(prec ) = 0.57625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2819
1.1338 1.4300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77275728
-Hartree energ DENC = -3056.54470166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.16130994
PAW double counting = 4592.31793037 -4530.74468883
entropy T*S EENTRO = 0.01265846
eigenvalues EBANDS = -612.22890468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.61848793 eV
energy without entropy = -89.63114639 energy(sigma->0) = -89.62270741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3866966E+00 (-0.6168432E-01)
number of electron 49.9999992 magnetization
augmentation part 2.0460153 magnetization
Broyden mixing:
rms(total) = 0.15494E+00 rms(broyden)= 0.15493E+00
rms(prec ) = 0.21869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4527
2.1520 1.1031 1.1031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77275728
-Hartree energ DENC = -3071.54043568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38617537
PAW double counting = 5279.54995047 -5217.97125013
entropy T*S EENTRO = 0.01187832
eigenvalues EBANDS = -598.07601811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.23179128 eV
energy without entropy = -89.24366960 energy(sigma->0) = -89.23575072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8357946E-01 (-0.1237048E-01)
number of electron 49.9999993 magnetization
augmentation part 2.0496545 magnetization
Broyden mixing:
rms(total) = 0.44098E-01 rms(broyden)= 0.44076E-01
rms(prec ) = 0.92083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4869
2.3647 1.1396 1.1396 1.3038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77275728
-Hartree energ DENC = -3086.74350718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31894499
PAW double counting = 5537.27421040 -5475.74040555
entropy T*S EENTRO = 0.01192933
eigenvalues EBANDS = -583.67729230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14821183 eV
energy without entropy = -89.16014116 energy(sigma->0) = -89.15218827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1151875E-01 (-0.4835212E-02)
number of electron 49.9999993 magnetization
augmentation part 2.0377677 magnetization
Broyden mixing:
rms(total) = 0.33426E-01 rms(broyden)= 0.33412E-01
rms(prec ) = 0.60537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5696
2.3497 2.3497 0.9026 1.1230 1.1230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77275728
-Hartree energ DENC = -3095.71729506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69413846
PAW double counting = 5587.74169051 -5526.22600666
entropy T*S EENTRO = 0.01212626
eigenvalues EBANDS = -575.04925506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13669308 eV
energy without entropy = -89.14881934 energy(sigma->0) = -89.14073516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1633320E-02 (-0.9841550E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0427446 magnetization
Broyden mixing:
rms(total) = 0.11845E-01 rms(broyden)= 0.11840E-01
rms(prec ) = 0.33026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5531
2.7159 2.2188 0.9691 1.1226 1.1462 1.1462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77275728
-Hartree energ DENC = -3097.69424057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65299598
PAW double counting = 5524.10078524 -5462.54586615
entropy T*S EENTRO = 0.01211490
eigenvalues EBANDS = -573.07202427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13832639 eV
energy without entropy = -89.15044129 energy(sigma->0) = -89.14236469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2174606E-02 (-0.3255046E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0436532 magnetization
Broyden mixing:
rms(total) = 0.11695E-01 rms(broyden)= 0.11694E-01
rms(prec ) = 0.23565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6000
2.7409 2.7409 0.9409 1.2733 1.2733 1.1154 1.1154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77275728
-Hartree energ DENC = -3100.28243774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72781937
PAW double counting = 5526.31188930 -5464.74954445
entropy T*S EENTRO = 0.01211993
eigenvalues EBANDS = -570.56825589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14050100 eV
energy without entropy = -89.15262093 energy(sigma->0) = -89.14454098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 802
total energy-change (2. order) :-0.5375380E-02 (-0.1719855E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0429660 magnetization
Broyden mixing:
rms(total) = 0.65140E-02 rms(broyden)= 0.65124E-02
rms(prec ) = 0.12613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7240
3.9120 2.3416 2.3416 0.9254 1.0939 1.0939 1.0419 1.0419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77275728
-Hartree energ DENC = -3101.87104966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73017635
PAW double counting = 5516.14948086 -5454.57958898
entropy T*S EENTRO = 0.01215662
eigenvalues EBANDS = -568.99496005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14587638 eV
energy without entropy = -89.15803300 energy(sigma->0) = -89.14992859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2686632E-02 (-0.7690062E-04)
number of electron 49.9999992 magnetization
augmentation part 2.0419002 magnetization
Broyden mixing:
rms(total) = 0.42486E-02 rms(broyden)= 0.42474E-02
rms(prec ) = 0.77737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8156
4.8251 2.5837 2.3152 0.9087 1.1313 1.1938 1.1938 1.0945 1.0945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77275728
-Hartree energ DENC = -3103.05493423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76551595
PAW double counting = 5526.71101355 -5465.14272229
entropy T*S EENTRO = 0.01216007
eigenvalues EBANDS = -567.84750453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14856301 eV
energy without entropy = -89.16072308 energy(sigma->0) = -89.15261637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.3303987E-02 (-0.7742622E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0417995 magnetization
Broyden mixing:
rms(total) = 0.34328E-02 rms(broyden)= 0.34307E-02
rms(prec ) = 0.51384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8212
5.6598 2.6701 2.1631 1.7105 1.0637 1.0637 1.1050 1.1050 0.9032 0.7680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77275728
-Hartree energ DENC = -3103.28817910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75621917
PAW double counting = 5522.66169563 -5461.09490390
entropy T*S EENTRO = 0.01215408
eigenvalues EBANDS = -567.60676135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15186700 eV
energy without entropy = -89.16402108 energy(sigma->0) = -89.15591836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.7560949E-03 (-0.8558485E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0420862 magnetization
Broyden mixing:
rms(total) = 0.22460E-02 rms(broyden)= 0.22458E-02
rms(prec ) = 0.35145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8996
6.2356 2.8669 2.2021 2.1291 1.1025 1.1025 0.9232 1.0347 1.0347 1.1324
1.1324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77275728
-Hartree energ DENC = -3103.25846894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75126361
PAW double counting = 5522.79087305 -5461.22333116
entropy T*S EENTRO = 0.01215669
eigenvalues EBANDS = -567.63302482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15262309 eV
energy without entropy = -89.16477979 energy(sigma->0) = -89.15667532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.1011921E-02 (-0.2117505E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0423295 magnetization
Broyden mixing:
rms(total) = 0.13242E-02 rms(broyden)= 0.13223E-02
rms(prec ) = 0.20391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9261
6.7034 3.1282 2.3931 2.0319 1.6308 1.0591 1.0591 1.1360 1.1360 0.9693
0.9693 0.8966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77275728
-Hartree energ DENC = -3103.26041885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74793665
PAW double counting = 5524.05102992 -5462.48343880
entropy T*S EENTRO = 0.01216139
eigenvalues EBANDS = -567.62881381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15363501 eV
energy without entropy = -89.16579640 energy(sigma->0) = -89.15768881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.4072204E-03 (-0.4194796E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0422523 magnetization
Broyden mixing:
rms(total) = 0.74440E-03 rms(broyden)= 0.74419E-03
rms(prec ) = 0.10892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9594
7.1392 3.6871 2.6141 2.1838 1.5137 1.0671 1.0671 1.1019 1.1019 1.0969
1.0969 0.9010 0.9010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77275728
-Hartree energ DENC = -3103.25947931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74790126
PAW double counting = 5524.34802195 -5462.78074659
entropy T*S EENTRO = 0.01215608
eigenvalues EBANDS = -567.62980409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15404224 eV
energy without entropy = -89.16619832 energy(sigma->0) = -89.15809426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1559523E-03 (-0.2676444E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0423208 magnetization
Broyden mixing:
rms(total) = 0.56268E-03 rms(broyden)= 0.56219E-03
rms(prec ) = 0.75515E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9676
7.2520 4.0983 2.5648 2.2372 1.0879 1.0879 1.3724 1.3724 1.3352 1.1852
1.1852 0.9280 0.9280 0.9112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77275728
-Hartree energ DENC = -3103.24279624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74681274
PAW double counting = 5524.27251531 -5462.70498751
entropy T*S EENTRO = 0.01215452
eigenvalues EBANDS = -567.64580548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15419819 eV
energy without entropy = -89.16635271 energy(sigma->0) = -89.15824969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.7852314E-04 (-0.1130986E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0422228 magnetization
Broyden mixing:
rms(total) = 0.28616E-03 rms(broyden)= 0.28590E-03
rms(prec ) = 0.40081E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9793
7.5231 4.3907 2.7418 2.5013 1.8964 1.0555 1.0555 1.3614 1.0637 1.0637
1.1229 1.1229 0.8891 0.9506 0.9506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77275728
-Hartree energ DENC = -3103.24641833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74727315
PAW double counting = 5524.47579417 -5462.90844980
entropy T*S EENTRO = 0.01215700
eigenvalues EBANDS = -567.64254139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15427671 eV
energy without entropy = -89.16643371 energy(sigma->0) = -89.15832905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.2970154E-04 (-0.4522088E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0421788 magnetization
Broyden mixing:
rms(total) = 0.28764E-03 rms(broyden)= 0.28758E-03
rms(prec ) = 0.36692E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9941
7.6898 4.6999 2.7818 2.5497 2.0225 1.4844 1.1401 1.1401 1.1882 1.1882
1.1353 1.1353 0.9773 0.9773 0.8975 0.8975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77275728
-Hartree energ DENC = -3103.24584140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74741050
PAW double counting = 5524.42015639 -5462.85280398
entropy T*S EENTRO = 0.01215662
eigenvalues EBANDS = -567.64329303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15430641 eV
energy without entropy = -89.16646303 energy(sigma->0) = -89.15835862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.9917861E-05 (-0.2452542E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0421788 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.77275728
-Hartree energ DENC = -3103.24492528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74732369
PAW double counting = 5524.23226551 -5462.66486628
entropy T*S EENTRO = 0.01215565
eigenvalues EBANDS = -567.64417810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15431633 eV
energy without entropy = -89.16647198 energy(sigma->0) = -89.15836821
--------------------------------------------------------------------------------------------------------
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 -79.5609 2 -79.0466 3 -80.0584 4 -80.7449 5 -93.2604
6 -92.8122 7 -93.6759 8 -92.8292 9 -39.8268 10 -39.7184
11 -39.4127 12 -39.3401 13 -40.1241 14 -40.1199 15 -38.7990
16 -38.9958 17 -39.3686 18 -43.9320
E-fermi : -5.1243 XC(G=0): -2.5884 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.733 20.530 0.061 0.029 -0.017 -0.077 -0.036 0.021
-0.048 0.061 -10.235 0.015 -0.041 12.640 -0.020 0.055
-0.023 0.029 0.015 -10.228 0.061 -0.020 12.631 -0.081
0.013 -0.017 -0.041 0.061 -10.309 0.055 -0.081 12.739
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0.029 -0.036 -0.020 12.631 -0.081 0.026 -15.516 0.109
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total augmentation occupancy for first ion, spin component: 1
3.000 0.567 0.169 0.078 -0.045 0.069 0.032 -0.018
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0.169 0.157 2.284 -0.032 0.080 0.294 -0.021 0.057
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-0.018 -0.008 0.057 -0.082 0.395 0.016 -0.023 0.072
------------------------ 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 1.76241 1355.86800 -218.85980 -86.89337 -120.67718 -701.64324
Hartree 763.93157 1727.15649 612.15224 -51.23662 -73.59331 -483.24652
E(xc) -204.24866 -203.22918 -204.50438 -0.03451 -0.29191 -0.69096
Local -1351.15027 -3626.83690 -988.58701 133.03728 187.57962 1167.98490
n-local 13.05510 15.18124 15.88975 -2.22702 0.83841 2.21789
augment 8.06241 5.88796 8.11196 0.68454 0.26305 0.40974
Kinetic 758.98118 713.80943 765.88067 7.89614 5.70697 13.92509
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0731884 -4.6299210 -2.3835201 1.2264430 -0.1743469 -1.0430975
in kB -3.3216155 -7.4179544 -3.8188219 1.9649792 -0.2793347 -1.6712271
external PRESSURE = -4.8527973 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
-----------------------------------------------------------------------------------------------
-.514E+02 0.202E+03 0.700E+02 0.567E+02 -.221E+03 -.793E+02 -.547E+01 0.197E+02 0.934E+01 0.272E-03 -.104E-02 -.572E-03
-.947E+02 -.343E+02 0.135E+03 0.883E+02 0.361E+02 -.143E+03 0.642E+01 -.188E+01 0.725E+01 -.351E-03 0.127E-03 -.205E-03
0.615E+02 0.712E+02 -.190E+03 -.542E+02 -.793E+02 0.207E+03 -.732E+01 0.808E+01 -.173E+02 0.493E-04 -.289E-03 0.203E-03
0.945E+02 -.108E+03 0.212E+01 -.850E+02 0.924E+02 -.139E+02 -.993E+01 0.160E+02 0.121E+02 0.320E-03 -.323E-03 -.610E-03
0.116E+03 0.145E+03 -.150E+02 -.118E+03 -.148E+03 0.137E+02 0.234E+01 0.243E+01 0.124E+01 0.375E-03 -.293E-03 -.448E-03
-.173E+03 0.659E+02 0.508E+02 0.177E+03 -.656E+02 -.505E+02 -.371E+01 -.102E+00 -.307E+00 -.174E-03 -.619E-03 -.666E-04
0.103E+03 -.791E+02 -.143E+03 -.106E+03 0.802E+02 0.146E+03 0.226E+01 -.941E+00 -.294E+01 0.173E-03 0.536E-03 -.510E-03
-.559E+02 -.150E+03 0.680E+02 0.645E+02 0.157E+03 -.714E+02 -.876E+01 -.607E+01 0.335E+01 -.318E-03 0.238E-03 0.102E-03
0.111E+02 0.417E+02 -.278E+02 -.112E+02 -.443E+02 0.296E+02 0.120E+00 0.260E+01 -.185E+01 -.264E-05 -.106E-03 -.326E-05
0.462E+02 0.154E+02 0.272E+02 -.486E+02 -.152E+02 -.292E+02 0.247E+01 -.169E+00 0.197E+01 -.599E-04 -.309E-04 -.796E-04
-.320E+02 0.203E+02 0.410E+02 0.332E+02 -.214E+02 -.437E+02 -.134E+01 0.110E+01 0.266E+01 0.708E-04 -.119E-03 -.106E-03
-.472E+02 0.643E+01 -.283E+02 0.494E+02 -.633E+01 0.307E+02 -.204E+01 -.106E+00 -.240E+01 0.929E-04 -.462E-04 0.367E-04
0.517E+02 -.131E+02 -.123E+02 -.548E+02 0.135E+02 0.123E+02 0.312E+01 -.546E+00 0.221E+00 -.994E-04 0.205E-04 0.299E-05
-.847E+01 -.228E+02 -.486E+02 0.978E+01 0.240E+02 0.511E+02 -.143E+01 -.124E+01 -.259E+01 0.472E-04 0.820E-04 0.103E-03
0.112E+02 -.448E+02 0.180E+02 -.118E+02 0.465E+02 -.186E+02 0.101E+01 -.191E+01 0.264E+00 0.419E-04 0.219E-04 -.972E-05
-.133E+02 -.231E+02 0.458E+02 0.141E+02 0.238E+02 -.490E+02 -.588E+00 -.588E+00 0.296E+01 0.485E-04 0.968E-04 -.654E-04
-.389E+02 -.302E+02 -.218E+02 0.411E+02 0.314E+02 0.240E+02 -.201E+01 -.107E+01 -.219E+01 -.171E-04 0.831E-04 -.180E-04
0.427E+02 -.909E+02 0.150E+02 -.445E+02 0.965E+02 -.163E+02 0.172E+01 -.615E+01 0.164E+01 0.157E-03 -.518E-03 0.121E-03
-----------------------------------------------------------------------------------------------
0.232E+02 -.291E+02 -.134E+02 0.711E-13 0.853E-13 -.284E-13 -.231E+02 0.291E+02 0.134E+02 0.626E-03 -.217E-02 -.212E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70558 2.24218 4.87589 -0.181091 -0.019516 0.073515
5.28882 4.80022 4.19390 0.008292 -0.084890 -0.111128
3.27412 3.57353 6.75135 -0.008913 0.042836 -0.067570
3.46016 5.96398 5.45776 -0.432966 0.275098 0.257801
3.32253 2.24332 5.75456 -0.005486 0.068531 -0.098743
5.89256 3.31008 4.43983 -0.003969 0.250844 -0.013707
2.88620 5.15343 6.83241 -0.082372 0.121505 0.029091
5.03261 6.46545 4.28143 -0.122263 0.075047 -0.090875
3.26598 1.03246 6.62073 0.056779 0.090896 -0.049275
2.15325 2.32509 4.83497 -0.010823 -0.050308 0.001509
6.51806 2.78753 3.19403 -0.057304 -0.011218 0.022074
6.86063 3.35736 5.56460 0.157280 0.000642 0.056822
1.41789 5.40905 6.74637 0.049335 -0.125210 0.212045
3.54434 5.73470 8.03879 -0.116117 -0.082527 -0.080934
3.96362 7.69666 4.34856 0.400440 -0.172599 -0.317217
5.33744 6.75165 2.85450 0.223317 0.101191 -0.153395
5.98154 6.95770 5.30349 0.209184 0.111315 0.012765
3.19553 6.92079 5.21742 -0.083323 -0.591636 0.317224
-----------------------------------------------------------------------------------
total drift: 0.007903 -0.004837 0.018777
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.1543163301 eV
energy without entropy= -89.1664719825 energy(sigma->0) = -89.15836821
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.967 0.005 4.211
2 1.232 2.977 0.004 4.214
3 1.236 2.970 0.005 4.211
4 1.250 2.950 0.008 4.209
5 0.673 0.951 0.298 1.922
6 0.670 0.957 0.312 1.939
7 0.676 0.948 0.285 1.910
8 0.660 0.897 0.231 1.789
9 0.151 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
14 0.151 0.001 0.000 0.151
15 0.148 0.000 0.000 0.149
16 0.152 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.134 0.005 0.000 0.140
--------------------------------------------------
tot 9.13 15.63 1.15 25.91
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.725
User time (sec): 157.929
System time (sec): 0.796
Elapsed time (sec): 158.892
Maximum memory used (kb): 884864.
Average memory used (kb): N/A
Minor page faults: 179895
Major page faults: 0
Voluntary context switches: 2037