iterations/neb0_image02_iter185_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 05:07:11
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 0.464 0.254 0.491- 5 1.64 6 1.64
2 0.529 0.486 0.370- 6 1.64 8 1.65
3 0.319 0.361 0.692- 5 1.64 7 1.65
4 0.267 0.615 0.602- 18 0.97 7 1.65
5 0.328 0.240 0.582- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.586 0.345 0.430- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.251 0.507 0.727- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.552 0.649 0.362- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.338 0.111 0.656- 5 1.49
10 0.209 0.242 0.492- 5 1.49
11 0.646 0.266 0.319- 6 1.49
12 0.684 0.373 0.538- 6 1.49
13 0.104 0.491 0.742- 7 1.49
14 0.318 0.556 0.850- 7 1.49
15 0.425 0.714 0.318- 8 1.49
16 0.660 0.681 0.264- 8 1.49
17 0.590 0.702 0.497- 8 1.50
18 0.340 0.678 0.599- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.463671250 0.254270160 0.490771900
0.528972250 0.486419180 0.369680150
0.318712510 0.360999080 0.692229910
0.267089030 0.614508570 0.601985380
0.328449930 0.239688910 0.582116580
0.586005290 0.344586600 0.429753240
0.250574910 0.507278820 0.726647940
0.551774220 0.649475590 0.361616940
0.338119770 0.111067020 0.656065700
0.209321170 0.241662120 0.492286380
0.646364140 0.266440120 0.318797060
0.684182740 0.373471040 0.538382810
0.103714850 0.491163770 0.742174830
0.317617630 0.556167250 0.850356490
0.424799440 0.714381250 0.318477420
0.660203340 0.681207610 0.264155600
0.590128680 0.702080630 0.496667190
0.340384950 0.677650210 0.598892620
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)
0.46367125 0.25427016 0.49077190
0.52897225 0.48641918 0.36968015
0.31871251 0.36099908 0.69222991
0.26708903 0.61450857 0.60198538
0.32844993 0.23968891 0.58211658
0.58600529 0.34458660 0.42975324
0.25057491 0.50727882 0.72664794
0.55177422 0.64947559 0.36161694
0.33811977 0.11106702 0.65606570
0.20932117 0.24166212 0.49228638
0.64636414 0.26644012 0.31879706
0.68418274 0.37347104 0.53838281
0.10371485 0.49116377 0.74217483
0.31761763 0.55616725 0.85035649
0.42479944 0.71438125 0.31847742
0.66020334 0.68120761 0.26415560
0.59012868 0.70208063 0.49666719
0.34038495 0.67765021 0.59889262
position of ions in cartesian coordinates (Angst):
4.63671250 2.54270160 4.90771900
5.28972250 4.86419180 3.69680150
3.18712510 3.60999080 6.92229910
2.67089030 6.14508570 6.01985380
3.28449930 2.39688910 5.82116580
5.86005290 3.44586600 4.29753240
2.50574910 5.07278820 7.26647940
5.51774220 6.49475590 3.61616940
3.38119770 1.11067020 6.56065700
2.09321170 2.41662120 4.92286380
6.46364140 2.66440120 3.18797060
6.84182740 3.73471040 5.38382810
1.03714850 4.91163770 7.42174830
3.17617630 5.56167250 8.50356490
4.24799440 7.14381250 3.18477420
6.60203340 6.81207610 2.64155600
5.90128680 7.02080630 4.96667190
3.40384950 6.77650210 5.98892620
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1348
Maximum index for augmentation-charges 4061 (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) : 0.3667306E+03 (-0.1429491E+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 = 858.45894845
-Hartree energ DENC = -2653.14833677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82207830
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00341704
eigenvalues EBANDS = -271.13031788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.73060713 eV
energy without entropy = 366.72719009 energy(sigma->0) = 366.72946812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3649513E+03 (-0.3536321E+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 = 858.45894845
-Hartree energ DENC = -2653.14833677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82207830
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00969687
eigenvalues EBANDS = -636.08789648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.77930836 eV
energy without entropy = 1.76961149 energy(sigma->0) = 1.77607607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9754517E+02 (-0.9720968E+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 = 858.45894845
-Hartree energ DENC = -2653.14833677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82207830
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02023536
eigenvalues EBANDS = -733.64360671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.76586338 eV
energy without entropy = -95.78609874 energy(sigma->0) = -95.77260850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4464297E+01 (-0.4454108E+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 = 858.45894845
-Hartree energ DENC = -2653.14833677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82207830
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02697785
eigenvalues EBANDS = -738.11464648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23016066 eV
energy without entropy = -100.25713851 energy(sigma->0) = -100.23915328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.8709838E-01 (-0.8707130E-01)
number of electron 50.0000065 magnetization
augmentation part 2.6731901 magnetization
Broyden mixing:
rms(total) = 0.22208E+01 rms(broyden)= 0.22198E+01
rms(prec ) = 0.27326E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.45894845
-Hartree energ DENC = -2653.14833677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82207830
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02657980
eigenvalues EBANDS = -738.20134680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31725904 eV
energy without entropy = -100.34383883 energy(sigma->0) = -100.32611897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8643867E+01 (-0.3108091E+01)
number of electron 50.0000058 magnetization
augmentation part 2.1096418 magnetization
Broyden mixing:
rms(total) = 0.11707E+01 rms(broyden)= 0.11703E+01
rms(prec ) = 0.13036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1644
1.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.45894845
-Hartree energ DENC = -2756.36294461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59461026
PAW double counting = 3102.02021059 -3040.43707440
entropy T*S EENTRO = 0.02309417
eigenvalues EBANDS = -631.60538722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67339158 eV
energy without entropy = -91.69648574 energy(sigma->0) = -91.68108963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8123765E+00 (-0.1838612E+00)
number of electron 50.0000057 magnetization
augmentation part 2.0217247 magnetization
Broyden mixing:
rms(total) = 0.48459E+00 rms(broyden)= 0.48452E+00
rms(prec ) = 0.59114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2566
1.1452 1.3679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.45894845
-Hartree energ DENC = -2782.52243273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68006073
PAW double counting = 4725.58342585 -4664.10871951
entropy T*S EENTRO = 0.02156572
eigenvalues EBANDS = -606.60901479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86101508 eV
energy without entropy = -90.88258081 energy(sigma->0) = -90.86820366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3810712E+00 (-0.5531329E-01)
number of electron 50.0000057 magnetization
augmentation part 2.0455094 magnetization
Broyden mixing:
rms(total) = 0.16994E+00 rms(broyden)= 0.16992E+00
rms(prec ) = 0.23114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
2.2026 1.0987 1.0987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.45894845
-Hartree energ DENC = -2797.29672311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90439095
PAW double counting = 5428.66153844 -5367.18653745
entropy T*S EENTRO = 0.02054675
eigenvalues EBANDS = -592.67725909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47994388 eV
energy without entropy = -90.50049063 energy(sigma->0) = -90.48679279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8723575E-01 (-0.1375425E-01)
number of electron 50.0000058 magnetization
augmentation part 2.0487799 magnetization
Broyden mixing:
rms(total) = 0.43031E-01 rms(broyden)= 0.43007E-01
rms(prec ) = 0.85530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5327
2.3929 1.1047 1.1047 1.5285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.45894845
-Hartree energ DENC = -2813.43179006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94769194
PAW double counting = 5741.68589227 -5680.26741662
entropy T*S EENTRO = 0.02011355
eigenvalues EBANDS = -577.44129886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39270813 eV
energy without entropy = -90.41282168 energy(sigma->0) = -90.39941264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5508726E-02 (-0.5034818E-02)
number of electron 50.0000057 magnetization
augmentation part 2.0377282 magnetization
Broyden mixing:
rms(total) = 0.33131E-01 rms(broyden)= 0.33117E-01
rms(prec ) = 0.55032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5347
2.2557 2.2557 0.9192 1.1214 1.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.45894845
-Hartree energ DENC = -2822.37489200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32645008
PAW double counting = 5778.97533314 -5717.57193467
entropy T*S EENTRO = 0.01976042
eigenvalues EBANDS = -568.85601601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38719940 eV
energy without entropy = -90.40695982 energy(sigma->0) = -90.39378621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3507385E-02 (-0.7755055E-03)
number of electron 50.0000057 magnetization
augmentation part 2.0405685 magnetization
Broyden mixing:
rms(total) = 0.12925E-01 rms(broyden)= 0.12923E-01
rms(prec ) = 0.32067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5459
2.6657 1.9673 1.0449 1.1470 1.2251 1.2251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.45894845
-Hartree energ DENC = -2822.91269374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25376736
PAW double counting = 5723.40767503 -5661.96977954
entropy T*S EENTRO = 0.01968165
eigenvalues EBANDS = -568.28345719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39070678 eV
energy without entropy = -90.41038844 energy(sigma->0) = -90.39726733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3186762E-02 (-0.7571399E-03)
number of electron 50.0000057 magnetization
augmentation part 2.0448529 magnetization
Broyden mixing:
rms(total) = 0.13949E-01 rms(broyden)= 0.13938E-01
rms(prec ) = 0.24300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5137
2.6287 2.6287 0.9645 1.1360 1.1360 1.0509 1.0509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.45894845
-Hartree energ DENC = -2825.41573818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32893106
PAW double counting = 5723.60680132 -5662.15608837
entropy T*S EENTRO = 0.01942044
eigenvalues EBANDS = -565.87131945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39389355 eV
energy without entropy = -90.41331398 energy(sigma->0) = -90.40036702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2443765E-02 (-0.2041542E-03)
number of electron 50.0000057 magnetization
augmentation part 2.0428858 magnetization
Broyden mixing:
rms(total) = 0.81903E-02 rms(broyden)= 0.81881E-02
rms(prec ) = 0.15399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6376
3.3045 2.5332 2.0312 0.9297 1.0865 1.0865 1.0645 1.0645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.45894845
-Hartree energ DENC = -2826.36273460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32164950
PAW double counting = 5706.36238194 -5644.91000873
entropy T*S EENTRO = 0.01940961
eigenvalues EBANDS = -564.92113468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39633731 eV
energy without entropy = -90.41574693 energy(sigma->0) = -90.40280718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3202991E-02 (-0.1456234E-03)
number of electron 50.0000057 magnetization
augmentation part 2.0414660 magnetization
Broyden mixing:
rms(total) = 0.70698E-02 rms(broyden)= 0.70670E-02
rms(prec ) = 0.10447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6932
4.2718 2.4248 2.4248 1.1465 1.1465 1.0585 0.8878 0.9391 0.9391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.45894845
-Hartree energ DENC = -2827.89476267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36245753
PAW double counting = 5717.19040813 -5655.73837611
entropy T*S EENTRO = 0.01928545
eigenvalues EBANDS = -563.43265228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39954030 eV
energy without entropy = -90.41882575 energy(sigma->0) = -90.40596878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1883936E-02 (-0.3342873E-04)
number of electron 50.0000057 magnetization
augmentation part 2.0405642 magnetization
Broyden mixing:
rms(total) = 0.55199E-02 rms(broyden)= 0.55191E-02
rms(prec ) = 0.78667E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7704
5.1027 2.6671 2.3772 1.4260 1.0540 1.0540 1.0764 1.0764 0.9352 0.9352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.45894845
-Hartree energ DENC = -2828.40583244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37570039
PAW double counting = 5720.53895908 -5659.08916210
entropy T*S EENTRO = 0.01923136
eigenvalues EBANDS = -562.93442018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40142424 eV
energy without entropy = -90.42065560 energy(sigma->0) = -90.40783469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1510836E-02 (-0.1083748E-03)
number of electron 50.0000057 magnetization
augmentation part 2.0429349 magnetization
Broyden mixing:
rms(total) = 0.39374E-02 rms(broyden)= 0.39316E-02
rms(prec ) = 0.54201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8359
5.8809 2.8234 2.5843 1.7632 1.0152 1.0152 1.1291 1.1291 1.0220 0.9702
0.8619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.45894845
-Hartree energ DENC = -2828.27984216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35659702
PAW double counting = 5713.33348539 -5651.87856090
entropy T*S EENTRO = 0.01923085
eigenvalues EBANDS = -563.04794491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40293507 eV
energy without entropy = -90.42216593 energy(sigma->0) = -90.40934536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.7286567E-03 (-0.1447231E-04)
number of electron 50.0000057 magnetization
augmentation part 2.0427584 magnetization
Broyden mixing:
rms(total) = 0.29737E-02 rms(broyden)= 0.29735E-02
rms(prec ) = 0.37248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8392
6.2487 2.9662 2.3868 2.1737 1.0365 1.0365 1.1662 1.1662 1.0025 1.0025
0.9421 0.9421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.45894845
-Hartree energ DENC = -2828.36058055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35757000
PAW double counting = 5715.74575066 -5654.29200263
entropy T*S EENTRO = 0.01924567
eigenvalues EBANDS = -562.96774651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40366373 eV
energy without entropy = -90.42290940 energy(sigma->0) = -90.41007895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3278338E-03 (-0.1067438E-04)
number of electron 50.0000057 magnetization
augmentation part 2.0425270 magnetization
Broyden mixing:
rms(total) = 0.10756E-02 rms(broyden)= 0.10741E-02
rms(prec ) = 0.14558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9424
7.0313 3.4777 2.4039 2.4039 1.6283 1.0561 1.0561 1.1838 1.1838 1.0255
1.0255 0.8876 0.8876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.45894845
-Hartree energ DENC = -2828.31143159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35378633
PAW double counting = 5716.54757397 -5655.09342154
entropy T*S EENTRO = 0.01923006
eigenvalues EBANDS = -563.01382843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40399156 eV
energy without entropy = -90.42322162 energy(sigma->0) = -90.41040158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1666344E-03 (-0.4521405E-05)
number of electron 50.0000057 magnetization
augmentation part 2.0420004 magnetization
Broyden mixing:
rms(total) = 0.76543E-03 rms(broyden)= 0.76438E-03
rms(prec ) = 0.97663E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9310
7.2541 3.9919 2.6316 2.2258 1.6243 1.0581 1.0581 1.1619 1.1619 1.1096
1.1096 0.9673 0.8467 0.8325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.45894845
-Hartree energ DENC = -2828.36008309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35722483
PAW double counting = 5719.12656733 -5657.67328817
entropy T*S EENTRO = 0.01921676
eigenvalues EBANDS = -562.96789549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40415820 eV
energy without entropy = -90.42337496 energy(sigma->0) = -90.41056378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2885644E-04 (-0.4058518E-06)
number of electron 50.0000057 magnetization
augmentation part 2.0420398 magnetization
Broyden mixing:
rms(total) = 0.64239E-03 rms(broyden)= 0.64232E-03
rms(prec ) = 0.80168E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9392
7.5220 4.0725 2.5580 2.1098 2.0473 1.0742 1.0742 1.2926 1.2926 1.2039
1.2039 1.0095 0.9282 0.8495 0.8495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.45894845
-Hartree energ DENC = -2828.34775982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35646826
PAW double counting = 5718.55659082 -5657.10319848
entropy T*S EENTRO = 0.01923047
eigenvalues EBANDS = -562.97961795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40418706 eV
energy without entropy = -90.42341753 energy(sigma->0) = -90.41059721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.4611457E-04 (-0.8557674E-06)
number of electron 50.0000057 magnetization
augmentation part 2.0421006 magnetization
Broyden mixing:
rms(total) = 0.42682E-03 rms(broyden)= 0.42668E-03
rms(prec ) = 0.54981E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9490
7.6552 4.3665 2.7811 2.7811 2.1371 1.5514 1.0617 1.0617 1.0584 1.0584
1.0859 1.0859 0.8971 0.8506 0.8755 0.8755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.45894845
-Hartree energ DENC = -2828.33470673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35616595
PAW double counting = 5717.38574911 -5655.93231932
entropy T*S EENTRO = 0.01924132
eigenvalues EBANDS = -562.99246314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40423317 eV
energy without entropy = -90.42347449 energy(sigma->0) = -90.41064694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9712629E-05 (-0.4902054E-06)
number of electron 50.0000057 magnetization
augmentation part 2.0421006 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.45894845
-Hartree energ DENC = -2828.32594454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35573352
PAW double counting = 5717.08181705 -5655.62823916
entropy T*S EENTRO = 0.01923252
eigenvalues EBANDS = -563.00094191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40424288 eV
energy without entropy = -90.42347541 energy(sigma->0) = -90.41065372
--------------------------------------------------------------------------------------------------------
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 -79.6839 2 -79.6885 3 -79.6186 4 -79.6429 5 -93.0857
6 -93.1125 7 -92.9787 8 -92.8425 9 -39.6409 10 -39.6115
11 -39.6361 12 -39.6374 13 -39.5621 14 -39.6434 15 -39.7984
16 -39.7774 17 -39.8361 18 -44.0158
E-fermi : -5.7868 XC(G=0): -2.6677 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2001 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
13.680 -16.762 -0.037 -0.015 0.006 0.046 0.018 -0.008
-16.762 20.568 0.047 0.019 -0.008 -0.059 -0.024 0.010
-0.037 0.047 -10.248 0.024 -0.044 12.659 -0.032 0.059
-0.015 0.019 0.024 -10.258 0.068 -0.032 12.672 -0.091
0.006 -0.008 -0.044 0.068 -10.332 0.059 -0.091 12.771
0.046 -0.059 12.659 -0.032 0.059 -15.556 0.043 -0.080
0.018 -0.024 -0.032 12.672 -0.091 0.043 -15.574 0.122
-0.008 0.010 0.059 -0.091 12.771 -0.080 0.122 -15.707
total augmentation occupancy for first ion, spin component: 1
3.022 0.579 0.128 0.051 -0.022 0.051 0.021 -0.009
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0.128 0.119 2.279 -0.046 0.089 0.284 -0.032 0.061
0.051 0.047 -0.046 2.310 -0.138 -0.032 0.300 -0.093
-0.022 -0.020 0.089 -0.138 2.448 0.061 -0.093 0.399
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-0.009 -0.004 0.061 -0.093 0.399 0.017 -0.026 0.073
------------------------ 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 -28.83571 917.79779 -30.50522 -8.18764 -147.62182 -598.46630
Hartree 724.01912 1348.21856 756.10112 -39.76877 -86.85597 -430.29702
E(xc) -204.19495 -203.45674 -204.35658 0.18179 -0.14925 -0.29884
Local -1275.40974 -2818.17936 -1318.94866 60.64010 227.81051 1016.14513
n-local 16.73875 16.59040 16.06903 0.18415 -0.34638 -0.27502
augment 7.26785 6.37598 8.12349 -0.77942 0.33925 0.45182
Kinetic 749.80824 721.95084 762.86722 -12.19548 6.90434 12.53516
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0733812 -3.1694748 -3.1165358 0.0747200 0.0806746 -0.2050767
in kB -4.9241017 -5.0780607 -4.9932430 0.1197146 0.1292550 -0.3285692
external PRESSURE = -4.9984685 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
-----------------------------------------------------------------------------------------------
-.433E+02 0.167E+03 0.505E+02 0.458E+02 -.182E+03 -.566E+02 -.252E+01 0.151E+02 0.596E+01 -.605E-04 -.138E-03 0.497E-03
-.152E+02 -.404E+02 0.128E+03 -.509E+00 0.359E+02 -.138E+03 0.157E+02 0.456E+01 0.104E+02 0.795E-03 0.385E-03 -.139E-03
0.167E+02 0.651E+02 -.160E+03 -.545E+01 -.693E+02 0.175E+03 -.113E+02 0.428E+01 -.152E+02 -.195E-05 -.598E-03 0.243E-03
0.104E+03 -.142E+03 0.514E+02 -.133E+03 0.137E+03 -.746E+02 0.285E+02 0.512E+01 0.231E+02 -.684E-03 0.590E-03 -.129E-03
0.100E+03 0.143E+03 -.216E+01 -.103E+03 -.145E+03 0.194E+01 0.260E+01 0.234E+01 0.223E+00 -.106E-02 -.321E-03 0.991E-03
-.158E+03 0.602E+02 0.320E+02 0.162E+03 -.610E+02 -.320E+02 -.384E+01 0.770E+00 0.528E-02 0.120E-02 0.230E-03 -.176E-03
0.866E+02 -.469E+02 -.141E+03 -.884E+02 0.487E+02 0.144E+03 0.178E+01 -.184E+01 -.247E+01 -.929E-04 0.488E-03 -.466E-03
-.451E+02 -.142E+03 0.473E+02 0.457E+02 0.145E+03 -.475E+02 -.513E+00 -.321E+01 0.202E+00 0.639E-04 0.531E-03 -.488E-04
0.539E+01 0.448E+02 -.233E+02 -.517E+01 -.475E+02 0.249E+02 -.206E+00 0.275E+01 -.159E+01 -.900E-04 -.987E-04 0.880E-04
0.441E+02 0.163E+02 0.266E+02 -.465E+02 -.162E+02 -.285E+02 0.250E+01 -.355E-01 0.190E+01 -.927E-04 -.566E-04 0.958E-04
-.302E+02 0.277E+02 0.355E+02 0.315E+02 -.294E+02 -.379E+02 -.129E+01 0.169E+01 0.240E+01 0.908E-04 -.719E-04 -.594E-04
-.441E+02 -.225E+00 -.273E+02 0.462E+02 0.815E+00 0.296E+02 -.206E+01 -.590E+00 -.229E+01 0.101E-03 -.754E-05 0.587E-04
0.488E+02 -.418E+00 -.181E+02 -.520E+02 0.416E-01 0.185E+02 0.316E+01 0.318E+00 -.324E+00 -.639E-04 0.134E-04 0.560E-05
-.948E+01 -.188E+02 -.452E+02 0.109E+02 0.198E+02 0.479E+02 -.141E+01 -.101E+01 -.263E+01 0.215E-05 0.687E-04 0.566E-04
0.240E+02 -.290E+02 0.222E+02 -.267E+02 0.303E+02 -.231E+02 0.268E+01 -.136E+01 0.919E+00 0.723E-05 0.801E-04 -.246E-05
-.303E+02 -.196E+02 0.283E+02 0.326E+02 0.203E+02 -.303E+02 -.226E+01 -.662E+00 0.204E+01 0.343E-05 0.678E-04 -.342E-04
-.214E+02 -.284E+02 -.249E+02 0.222E+02 0.295E+02 0.276E+02 -.821E+00 -.107E+01 -.271E+01 -.622E-05 0.845E-04 0.438E-04
-.573E+02 -.775E+02 0.132E+00 0.636E+02 0.830E+02 -.537E+00 -.622E+01 -.558E+01 0.475E+00 -.519E-03 -.313E-03 0.465E-04
-----------------------------------------------------------------------------------------------
-.244E+02 -.216E+02 -.204E+02 -.711E-13 0.171E-12 -.173E-13 0.245E+02 0.216E+02 0.204E+02 -.406E-03 0.934E-03 0.107E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63671 2.54270 4.90772 0.035152 0.013242 -0.060029
5.28972 4.86419 3.69680 0.017257 0.004779 -0.018265
3.18713 3.60999 6.92230 -0.047455 0.093041 0.021210
2.67089 6.14509 6.01985 -0.082658 0.025251 -0.022708
3.28450 2.39689 5.82117 -0.032947 -0.019317 -0.001897
5.86005 3.44587 4.29753 -0.033582 -0.026948 0.019339
2.50575 5.07279 7.26648 0.003703 -0.025638 -0.040111
5.51774 6.49476 3.61617 0.021640 -0.033977 0.002271
3.38120 1.11067 6.56066 0.007511 0.005930 0.008179
2.09321 2.41662 4.92286 0.025538 0.016305 0.015125
6.46364 2.66440 3.18797 0.015271 0.005199 0.003356
6.84183 3.73471 5.38383 -0.000836 0.001991 -0.016776
1.03715 4.91164 7.42175 0.010410 -0.056807 0.032003
3.17618 5.56167 8.50356 -0.012067 0.019383 -0.016508
4.24799 7.14381 3.18477 -0.007757 -0.030685 -0.000739
6.60203 6.81208 2.64156 -0.000819 0.020730 0.017234
5.90129 7.02081 4.96667 -0.020055 0.006998 -0.011713
3.40385 6.77650 5.98893 0.101696 -0.019475 0.070028
-----------------------------------------------------------------------------------
total drift: 0.028477 -0.019319 0.001613
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4042428825 eV
energy without entropy= -90.4234754068 energy(sigma->0) = -90.41065372
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.981 0.005 4.219
2 1.234 2.972 0.005 4.212
3 1.237 2.971 0.005 4.213
4 1.243 2.950 0.010 4.204
5 0.671 0.958 0.309 1.937
6 0.670 0.957 0.309 1.936
7 0.674 0.959 0.298 1.932
8 0.687 0.978 0.203 1.868
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 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 161.118
User time (sec): 160.250
System time (sec): 0.868
Elapsed time (sec): 161.597
Maximum memory used (kb): 882492.
Average memory used (kb): N/A
Minor page faults: 177388
Major page faults: 0
Voluntary context switches: 3903