./iterations/neb0_image08_iter202_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 05:55:05
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 0.227 0.493- 6 1.64 5 1.64
2 0.591 0.457 0.414- 8 1.64 6 1.64
3 0.314 0.348 0.678- 5 1.65 7 1.65
4 0.376 0.568 0.537- 7 1.64 8 1.65
5 0.330 0.220 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.613 0.298 0.450- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.300 0.513 0.671- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.513 0.597 0.449- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.331 0.096 0.660- 5 1.49
10 0.218 0.220 0.478- 5 1.49
11 0.664 0.231 0.328- 6 1.49
12 0.709 0.289 0.564- 6 1.49
13 0.157 0.551 0.661- 7 1.49
14 0.365 0.568 0.794- 7 1.49
15 0.313 0.902 0.471- 18 0.75
16 0.471 0.658 0.320- 8 1.49
17 0.603 0.686 0.528- 8 1.49
18 0.271 0.841 0.457- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471397220 0.226951550 0.493169830
0.590914420 0.457391130 0.414448680
0.313525060 0.348293710 0.677937700
0.376036900 0.568428110 0.537202340
0.330031360 0.219605970 0.576619250
0.612792460 0.298438630 0.450340020
0.300289080 0.512596150 0.671375900
0.512736200 0.597294280 0.449242770
0.331192010 0.096496360 0.660204880
0.218445400 0.219862650 0.477603920
0.663699080 0.231208930 0.327961000
0.708687870 0.288932090 0.563972420
0.156904260 0.551304260 0.661038510
0.364548120 0.568189600 0.793636800
0.313098210 0.902014610 0.471043530
0.471180490 0.658425900 0.320083940
0.603436140 0.685825090 0.528322550
0.271171980 0.841258850 0.456853710
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)
0.47139722 0.22695155 0.49316983
0.59091442 0.45739113 0.41444868
0.31352506 0.34829371 0.67793770
0.37603690 0.56842811 0.53720234
0.33003136 0.21960597 0.57661925
0.61279246 0.29843863 0.45034002
0.30028908 0.51259615 0.67137590
0.51273620 0.59729428 0.44924277
0.33119201 0.09649636 0.66020488
0.21844540 0.21986265 0.47760392
0.66369908 0.23120893 0.32796100
0.70868787 0.28893209 0.56397242
0.15690426 0.55130426 0.66103851
0.36454812 0.56818960 0.79363680
0.31309821 0.90201461 0.47104353
0.47118049 0.65842590 0.32008394
0.60343614 0.68582509 0.52832255
0.27117198 0.84125885 0.45685371
position of ions in cartesian coordinates (Angst):
4.71397220 2.26951550 4.93169830
5.90914420 4.57391130 4.14448680
3.13525060 3.48293710 6.77937700
3.76036900 5.68428110 5.37202340
3.30031360 2.19605970 5.76619250
6.12792460 2.98438630 4.50340020
3.00289080 5.12596150 6.71375900
5.12736200 5.97294280 4.49242770
3.31192010 0.96496360 6.60204880
2.18445400 2.19862650 4.77603920
6.63699080 2.31208930 3.27961000
7.08687870 2.88932090 5.63972420
1.56904260 5.51304260 6.61038510
3.64548120 5.68189600 7.93636800
3.13098210 9.02014610 4.71043530
4.71180490 6.58425900 3.20083940
6.03436140 6.85825090 5.28322550
2.71171980 8.41258850 4.56853710
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4054 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3735643E+03 (-0.1427840E+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 = 1068.89861491
-Hartree energ DENC = -2860.73294798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03244248
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00871151
eigenvalues EBANDS = -267.36735089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.56428802 eV
energy without entropy = 373.55557651 energy(sigma->0) = 373.56138418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3700385E+03 (-0.3576470E+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 = 1068.89861491
-Hartree energ DENC = -2860.73294798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03244248
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00202374
eigenvalues EBANDS = -637.39913066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.52582047 eV
energy without entropy = 3.52379674 energy(sigma->0) = 3.52514589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1002243E+03 (-0.9991726E+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 = 1068.89861491
-Hartree energ DENC = -2860.73294798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03244248
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01501171
eigenvalues EBANDS = -737.63642940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69849029 eV
energy without entropy = -96.71350200 energy(sigma->0) = -96.70349419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4542992E+01 (-0.4530253E+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 = 1068.89861491
-Hartree energ DENC = -2860.73294798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03244248
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01767677
eigenvalues EBANDS = -742.18208613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24148197 eV
energy without entropy = -101.25915873 energy(sigma->0) = -101.24737422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8847599E-01 (-0.8842222E-01)
number of electron 49.9999989 magnetization
augmentation part 2.7037496 magnetization
Broyden mixing:
rms(total) = 0.22679E+01 rms(broyden)= 0.22670E+01
rms(prec ) = 0.27717E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.89861491
-Hartree energ DENC = -2860.73294798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03244248
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01734349
eigenvalues EBANDS = -742.27022885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32995796 eV
energy without entropy = -101.34730145 energy(sigma->0) = -101.33573912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8681849E+01 (-0.3105615E+01)
number of electron 49.9999995 magnetization
augmentation part 2.1347855 magnetization
Broyden mixing:
rms(total) = 0.11862E+01 rms(broyden)= 0.11859E+01
rms(prec ) = 0.13183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
1.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.89861491
-Hartree energ DENC = -2962.83532459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87365097
PAW double counting = 3152.24404265 -3090.63742939
entropy T*S EENTRO = 0.02031055
eigenvalues EBANDS = -636.84712491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64810862 eV
energy without entropy = -92.66841917 energy(sigma->0) = -92.65487881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8585426E+00 (-0.1738773E+00)
number of electron 49.9999996 magnetization
augmentation part 2.0485501 magnetization
Broyden mixing:
rms(total) = 0.47896E+00 rms(broyden)= 0.47889E+00
rms(prec ) = 0.58240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
1.1175 1.4344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.89861491
-Hartree energ DENC = -2989.24042875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05128226
PAW double counting = 4858.30905448 -4796.82800110
entropy T*S EENTRO = 0.01725816
eigenvalues EBANDS = -611.63249720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78956605 eV
energy without entropy = -91.80682421 energy(sigma->0) = -91.79531877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3739605E+00 (-0.5372592E-01)
number of electron 49.9999995 magnetization
augmentation part 2.0671635 magnetization
Broyden mixing:
rms(total) = 0.16250E+00 rms(broyden)= 0.16249E+00
rms(prec ) = 0.22117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1943 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.89861491
-Hartree energ DENC = -3004.75735431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34921848
PAW double counting = 5621.56413025 -5560.09423462
entropy T*S EENTRO = 0.01502233
eigenvalues EBANDS = -597.02615376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41560552 eV
energy without entropy = -91.43062785 energy(sigma->0) = -91.42061297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8094164E-01 (-0.1324031E-01)
number of electron 49.9999994 magnetization
augmentation part 2.0696174 magnetization
Broyden mixing:
rms(total) = 0.41904E-01 rms(broyden)= 0.41884E-01
rms(prec ) = 0.84236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5786
2.4381 1.0984 1.0984 1.6796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.89861491
-Hartree energ DENC = -3020.43678005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35209789
PAW double counting = 5920.25200830 -5858.83475780
entropy T*S EENTRO = 0.01491068
eigenvalues EBANDS = -582.21590901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33466388 eV
energy without entropy = -91.34957456 energy(sigma->0) = -91.33963411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.7960072E-02 (-0.4503197E-02)
number of electron 49.9999995 magnetization
augmentation part 2.0588883 magnetization
Broyden mixing:
rms(total) = 0.30235E-01 rms(broyden)= 0.30223E-01
rms(prec ) = 0.52525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6597
2.5005 2.5005 0.9568 1.1704 1.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.89861491
-Hartree energ DENC = -3030.28662047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74185408
PAW double counting = 5933.17331559 -5871.77129502
entropy T*S EENTRO = 0.01537568
eigenvalues EBANDS = -572.73309979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32670381 eV
energy without entropy = -91.34207949 energy(sigma->0) = -91.33182903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4824158E-02 (-0.1373671E-02)
number of electron 49.9999995 magnetization
augmentation part 2.0666171 magnetization
Broyden mixing:
rms(total) = 0.14814E-01 rms(broyden)= 0.14805E-01
rms(prec ) = 0.29589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6667
2.8255 1.9559 1.9559 0.9481 1.1574 1.1574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.89861491
-Hartree energ DENC = -3031.37144080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64191033
PAW double counting = 5851.34869720 -5789.89780316
entropy T*S EENTRO = 0.01532856
eigenvalues EBANDS = -571.60198620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33152797 eV
energy without entropy = -91.34685652 energy(sigma->0) = -91.33663748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.2816187E-02 (-0.2786144E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0664947 magnetization
Broyden mixing:
rms(total) = 0.10567E-01 rms(broyden)= 0.10567E-01
rms(prec ) = 0.18705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7907
3.6349 2.4979 2.1161 1.1612 1.1612 0.9436 1.0200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.89861491
-Hartree energ DENC = -3034.37047091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74798661
PAW double counting = 5872.16583168 -5810.71469087
entropy T*S EENTRO = 0.01535130
eigenvalues EBANDS = -568.71211806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33434415 eV
energy without entropy = -91.34969545 energy(sigma->0) = -91.33946125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3604771E-02 (-0.2004271E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0634374 magnetization
Broyden mixing:
rms(total) = 0.47734E-02 rms(broyden)= 0.47688E-02
rms(prec ) = 0.89545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8445
4.1494 2.4569 2.2507 1.5534 0.9544 1.0661 1.1626 1.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.89861491
-Hartree energ DENC = -3036.12118336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77120925
PAW double counting = 5874.31133423 -5812.86255253
entropy T*S EENTRO = 0.01542345
eigenvalues EBANDS = -566.98594608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33794892 eV
energy without entropy = -91.35337237 energy(sigma->0) = -91.34309007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3503662E-02 (-0.8997657E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0649020 magnetization
Broyden mixing:
rms(total) = 0.34661E-02 rms(broyden)= 0.34635E-02
rms(prec ) = 0.55626E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9277
5.5482 2.6777 2.3408 1.6428 1.0875 1.0875 0.9216 1.0215 1.0215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.89861491
-Hartree energ DENC = -3036.41743920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75888972
PAW double counting = 5874.09109194 -5812.63996342
entropy T*S EENTRO = 0.01543035
eigenvalues EBANDS = -566.68322809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34145259 eV
energy without entropy = -91.35688294 energy(sigma->0) = -91.34659604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9347784E-03 (-0.2040637E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0639849 magnetization
Broyden mixing:
rms(total) = 0.27223E-02 rms(broyden)= 0.27215E-02
rms(prec ) = 0.41441E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8691
5.7415 2.7024 2.2268 1.8405 1.1354 1.1354 0.9531 0.9531 1.0014 1.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.89861491
-Hartree energ DENC = -3036.68196836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76851146
PAW double counting = 5877.88361888 -5816.43561038
entropy T*S EENTRO = 0.01544211
eigenvalues EBANDS = -566.42614717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34238736 eV
energy without entropy = -91.35782947 energy(sigma->0) = -91.34753473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.9493367E-03 (-0.2022409E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0643313 magnetization
Broyden mixing:
rms(total) = 0.13034E-02 rms(broyden)= 0.13010E-02
rms(prec ) = 0.23354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9855
6.7428 3.1412 2.5248 1.9916 1.1619 1.1619 1.1890 0.9476 0.9476 1.0163
1.0163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.89861491
-Hartree energ DENC = -3036.60138612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76015575
PAW double counting = 5873.81040005 -5812.36043323
entropy T*S EENTRO = 0.01542255
eigenvalues EBANDS = -566.50126180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34333670 eV
energy without entropy = -91.35875925 energy(sigma->0) = -91.34847755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.6836962E-03 (-0.6235634E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0643376 magnetization
Broyden mixing:
rms(total) = 0.14326E-02 rms(broyden)= 0.14325E-02
rms(prec ) = 0.18921E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9867
6.9793 3.4420 2.5550 2.1450 1.6969 1.1419 1.1419 0.9441 0.9441 0.9056
0.9721 0.9721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.89861491
-Hartree energ DENC = -3036.60842504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75927377
PAW double counting = 5874.10386279 -5812.65418123
entropy T*S EENTRO = 0.01542224
eigenvalues EBANDS = -566.49373902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34402040 eV
energy without entropy = -91.35944263 energy(sigma->0) = -91.34916114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.2321612E-03 (-0.2909941E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0644121 magnetization
Broyden mixing:
rms(total) = 0.82304E-03 rms(broyden)= 0.82273E-03
rms(prec ) = 0.10650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0868
7.3346 4.2172 2.5991 2.5991 1.7739 1.0402 1.0402 1.1658 1.1658 1.3139
0.9879 0.9454 0.9454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.89861491
-Hartree energ DENC = -3036.56546792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75713566
PAW double counting = 5872.91033585 -5811.46014118
entropy T*S EENTRO = 0.01542630
eigenvalues EBANDS = -566.53530737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34425256 eV
energy without entropy = -91.35967886 energy(sigma->0) = -91.34939466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 530
total energy-change (2. order) :-0.1300072E-03 (-0.2915581E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0641954 magnetization
Broyden mixing:
rms(total) = 0.53009E-03 rms(broyden)= 0.52934E-03
rms(prec ) = 0.68131E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0500
7.6590 4.4551 2.6295 2.5022 1.8409 1.0469 1.0469 1.4889 1.1586 1.1586
0.9891 0.9891 0.9199 0.8153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.89861491
-Hartree energ DENC = -3036.56720123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75772373
PAW double counting = 5873.49604879 -5812.04633237
entropy T*S EENTRO = 0.01542937
eigenvalues EBANDS = -566.53381696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34438257 eV
energy without entropy = -91.35981193 energy(sigma->0) = -91.34952569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1413860E-04 (-0.2486161E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0641871 magnetization
Broyden mixing:
rms(total) = 0.36342E-03 rms(broyden)= 0.36340E-03
rms(prec ) = 0.46528E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0502
7.7150 4.5936 2.6271 2.6271 1.9779 1.0898 1.0898 1.4094 1.4094 1.1812
1.1812 1.1102 0.9247 0.9247 0.8921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.89861491
-Hartree energ DENC = -3036.57502884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75826680
PAW double counting = 5873.81519294 -5812.36548984
entropy T*S EENTRO = 0.01542743
eigenvalues EBANDS = -566.52653130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34439670 eV
energy without entropy = -91.35982413 energy(sigma->0) = -91.34953918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.1968292E-04 (-0.8263019E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0642073 magnetization
Broyden mixing:
rms(total) = 0.30641E-03 rms(broyden)= 0.30591E-03
rms(prec ) = 0.39220E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0339
7.9014 4.7953 2.8611 2.5911 1.8362 1.8362 1.1276 1.1276 1.2438 1.2438
1.1646 1.1646 0.9519 0.9519 0.8729 0.8729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.89861491
-Hartree energ DENC = -3036.57434458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75829926
PAW double counting = 5873.58428433 -5812.13456054
entropy T*S EENTRO = 0.01542554
eigenvalues EBANDS = -566.52728650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34441639 eV
energy without entropy = -91.35984192 energy(sigma->0) = -91.34955823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2402545E-05 (-0.1241363E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0642073 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.89861491
-Hartree energ DENC = -3036.57459541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75824881
PAW double counting = 5873.59471794 -5812.14502678
entropy T*S EENTRO = 0.01542650
eigenvalues EBANDS = -566.52695596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34441879 eV
energy without entropy = -91.35984529 energy(sigma->0) = -91.34956096
--------------------------------------------------------------------------------------------------------
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 -79.7108 2 -79.7079 3 -79.6860 4 -79.7392 5 -93.1520
6 -93.1547 7 -93.1635 8 -93.1824 9 -39.6927 10 -39.6433
11 -39.6832 12 -39.6404 13 -39.6952 14 -39.7065 15 -40.4485
16 -39.6720 17 -39.6817 18 -40.4486
E-fermi : -5.7084 XC(G=0): -2.6056 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3122 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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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 -0.031 -0.020 -0.000 0.039 0.025 0.001
-16.769 20.577 0.039 0.025 0.001 -0.050 -0.032 -0.001
-0.031 0.039 -10.245 0.011 -0.038 12.655 -0.015 0.050
-0.020 0.025 0.011 -10.251 0.061 -0.015 12.664 -0.082
-0.000 0.001 -0.038 0.061 -10.359 0.050 -0.082 12.808
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0.001 -0.001 0.050 -0.082 12.808 -0.068 0.110 -15.757
total augmentation occupancy for first ion, spin component: 1
3.019 0.579 0.109 0.067 0.001 0.044 0.027 0.000
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0.109 0.100 2.253 -0.028 0.075 0.270 -0.016 0.052
0.067 0.064 -0.028 2.288 -0.119 -0.016 0.283 -0.083
0.001 0.001 0.075 -0.119 2.489 0.052 -0.083 0.428
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0.000 0.000 0.052 -0.083 0.428 0.015 -0.023 0.082
------------------------ 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 242.18614 1166.49073 -339.78030 -21.41738 -42.92730 -726.04102
Hartree 913.95193 1629.60221 493.02005 -24.30908 -33.15871 -472.06808
E(xc) -204.40197 -203.93411 -204.80950 0.10892 -0.00733 -0.60954
Local -1731.80220 -3354.55480 -744.64212 49.61291 75.98799 1174.82856
n-local 14.25778 14.00368 15.34596 -0.76618 0.24733 0.87635
augment 7.59283 7.04669 8.01110 -0.01176 -0.00867 0.76907
Kinetic 747.10210 730.99873 761.89798 -3.38119 -0.17392 22.23384
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5803220 -2.8138106 -3.4237746 -0.1637551 -0.0406126 -0.0108145
in kB -5.7363107 -4.5082236 -5.4854940 -0.2623647 -0.0650685 -0.0173268
external PRESSURE = -5.2433428 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
-----------------------------------------------------------------------------------------------
-.295E+02 0.176E+03 0.633E+02 0.293E+02 -.189E+03 -.713E+02 0.177E+00 0.126E+02 0.805E+01 0.868E-04 0.911E-04 0.265E-03
-.160E+03 -.523E+02 0.136E+03 0.171E+03 0.556E+02 -.150E+03 -.109E+02 -.337E+01 0.142E+02 0.233E-03 0.271E-03 -.315E-03
0.953E+02 0.631E+02 -.193E+03 -.957E+02 -.698E+02 0.214E+03 0.383E+00 0.680E+01 -.208E+02 -.223E-03 0.722E-05 0.412E-03
0.896E+02 -.147E+03 0.283E+02 -.101E+03 0.153E+03 -.381E+02 0.118E+02 -.549E+01 0.961E+01 -.234E-03 0.325E-03 -.867E-04
0.112E+03 0.142E+03 -.793E+01 -.115E+03 -.144E+03 0.766E+01 0.263E+01 0.219E+01 0.229E+00 -.838E-03 0.943E-04 0.728E-03
-.162E+03 0.898E+02 0.372E+02 0.165E+03 -.912E+02 -.370E+02 -.323E+01 0.148E+01 -.108E+00 0.747E-03 0.785E-03 -.316E-03
0.102E+03 -.982E+02 -.134E+03 -.103E+03 0.100E+03 0.136E+03 0.131E+01 -.196E+01 -.197E+01 0.225E-03 0.154E-04 -.250E-03
-.633E+02 -.159E+03 0.655E+02 0.645E+02 0.162E+03 -.666E+02 -.142E+01 -.291E+01 0.114E+01 -.255E-03 -.311E-03 0.135E-03
0.920E+01 0.420E+02 -.284E+02 -.918E+01 -.446E+02 0.302E+02 -.280E-01 0.264E+01 -.180E+01 -.528E-04 -.595E-04 0.678E-04
0.441E+02 0.150E+02 0.292E+02 -.464E+02 -.150E+02 -.312E+02 0.235E+01 -.380E-02 0.210E+01 -.720E-04 -.235E-05 0.304E-04
-.281E+02 0.264E+02 0.399E+02 0.292E+02 -.278E+02 -.425E+02 -.110E+01 0.144E+01 0.265E+01 0.527E-04 0.864E-06 -.747E-04
-.435E+02 0.123E+02 -.295E+02 0.456E+02 -.125E+02 0.319E+02 -.203E+01 0.196E+00 -.240E+01 0.644E-04 0.436E-04 0.377E-04
0.495E+02 -.192E+02 -.982E+01 -.525E+02 0.201E+02 0.961E+01 0.306E+01 -.830E+00 0.225E+00 0.844E-05 -.216E-06 0.371E-04
-.844E+01 -.242E+02 -.483E+02 0.979E+01 0.254E+02 0.509E+02 -.137E+01 -.118E+01 -.261E+01 0.105E-04 0.273E-04 0.282E-04
-.187E+01 -.161E+02 0.259E+01 0.465E+01 0.201E+02 -.165E+01 -.280E+01 -.406E+01 -.948E+00 0.265E-04 -.286E-04 0.303E-04
0.544E+01 -.291E+02 0.455E+02 -.631E+01 0.304E+02 -.482E+02 0.895E+00 -.130E+01 0.278E+01 0.686E-05 0.141E-04 -.223E-04
-.344E+02 -.371E+02 -.169E+02 0.363E+02 0.389E+02 0.185E+02 -.191E+01 -.186E+01 -.166E+01 -.408E-04 0.649E-05 0.746E-05
0.241E+02 0.678E+01 0.112E+02 -.269E+02 -.108E+02 -.122E+02 0.282E+01 0.408E+01 0.953E+00 0.545E-04 -.415E-05 0.334E-04
-----------------------------------------------------------------------------------------------
-.579E+00 -.847E+01 -.964E+01 0.249E-13 0.355E-14 -.888E-14 0.584E+00 0.849E+01 0.964E+01 -.201E-03 0.128E-02 0.748E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71397 2.26952 4.93170 -0.006482 -0.020266 0.000787
5.90914 4.57391 4.14449 -0.006311 -0.059278 0.033207
3.13525 3.48294 6.77938 -0.013557 0.080830 0.036650
3.76037 5.68428 5.37202 0.199365 0.133003 -0.199027
3.30031 2.19606 5.76619 0.044278 -0.020638 -0.041664
6.12792 2.98439 4.50340 -0.024168 0.020673 0.003046
3.00289 5.12596 6.71376 -0.014988 -0.078702 0.032696
5.12736 5.97294 4.49243 -0.177618 0.033074 0.077547
3.31192 0.96496 6.60205 -0.013368 0.051619 -0.024432
2.18445 2.19863 4.77604 0.030643 -0.033258 0.029794
6.63699 2.31209 3.27961 -0.015668 -0.003100 0.036571
7.08688 2.88932 5.63972 0.006697 -0.033393 -0.004791
1.56904 5.51304 6.61039 0.032233 -0.022377 0.011264
3.64548 5.68190 7.93637 -0.016711 -0.023401 -0.007051
3.13098 9.02015 4.71044 -0.014948 -0.010854 -0.007374
4.71180 6.58426 3.20084 0.020272 0.015420 0.080241
6.03436 6.85825 5.28323 -0.037769 -0.045868 -0.056150
2.71172 8.41259 4.56854 0.008100 0.016516 -0.001315
-----------------------------------------------------------------------------------
total drift: 0.004922 0.014493 0.003328
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3444187895 eV
energy without entropy= -91.3598452925 energy(sigma->0) = -91.34956096
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.980 0.004 4.217
2 1.235 2.976 0.005 4.216
3 1.238 2.967 0.005 4.211
4 1.234 2.977 0.005 4.215
5 0.672 0.953 0.305 1.930
6 0.671 0.953 0.307 1.931
7 0.673 0.956 0.305 1.934
8 0.671 0.950 0.304 1.925
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.541
User time (sec): 157.777
System time (sec): 0.764
Elapsed time (sec): 158.634
Maximum memory used (kb): 889784.
Average memory used (kb): N/A
Minor page faults: 124963
Major page faults: 0
Voluntary context switches: 2089