iterations/neb0_image05_iter164_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 04:08:23
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 0.475 0.234 0.487- 6 1.64 5 1.64
2 0.537 0.494 0.480- 6 1.65 8 1.65
3 0.300 0.362 0.651- 5 1.63 7 1.65
4 0.230 0.588 0.515- 18 0.97 7 1.67
5 0.331 0.227 0.565- 9 1.48 10 1.49 3 1.63 1 1.64
6 0.595 0.341 0.461- 12 1.49 11 1.50 1 1.64 2 1.65
7 0.258 0.520 0.665- 13 1.48 14 1.48 3 1.65 4 1.67
8 0.549 0.653 0.435- 16 1.47 15 1.49 17 1.52 2 1.65
9 0.337 0.116 0.662- 5 1.48
10 0.225 0.204 0.463- 5 1.49
11 0.649 0.320 0.322- 6 1.50
12 0.701 0.315 0.562- 6 1.49
13 0.134 0.528 0.746- 7 1.48
14 0.367 0.589 0.737- 7 1.48
15 0.451 0.734 0.513- 8 1.49
16 0.517 0.664 0.293- 8 1.47
17 0.686 0.706 0.472- 8 1.52
18 0.267 0.676 0.502- 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)
0.474735870 0.233570020 0.486604340
0.537478490 0.494490120 0.479902550
0.300397430 0.361924880 0.651241690
0.229879300 0.587860580 0.515233820
0.330942320 0.227354570 0.565209390
0.595189460 0.341355930 0.460934280
0.257568070 0.520291580 0.665226610
0.549027930 0.653009240 0.435238950
0.337362030 0.116305780 0.662486580
0.225263850 0.203721180 0.462528790
0.648548400 0.320403200 0.322430210
0.701040980 0.314996580 0.561763380
0.133949250 0.528031960 0.745870470
0.367101900 0.589102260 0.736740170
0.450865870 0.734217040 0.513419770
0.516829040 0.663656620 0.292555830
0.686481790 0.705841410 0.471605370
0.267424040 0.676384980 0.502065920
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)
0.47473587 0.23357002 0.48660434
0.53747849 0.49449012 0.47990255
0.30039743 0.36192488 0.65124169
0.22987930 0.58786058 0.51523382
0.33094232 0.22735457 0.56520939
0.59518946 0.34135593 0.46093428
0.25756807 0.52029158 0.66522661
0.54902793 0.65300924 0.43523895
0.33736203 0.11630578 0.66248658
0.22526385 0.20372118 0.46252879
0.64854840 0.32040320 0.32243021
0.70104098 0.31499658 0.56176338
0.13394925 0.52803196 0.74587047
0.36710190 0.58910226 0.73674017
0.45086587 0.73421704 0.51341977
0.51682904 0.66365662 0.29255583
0.68648179 0.70584141 0.47160537
0.26742404 0.67638498 0.50206592
position of ions in cartesian coordinates (Angst):
4.74735870 2.33570020 4.86604340
5.37478490 4.94490120 4.79902550
3.00397430 3.61924880 6.51241690
2.29879300 5.87860580 5.15233820
3.30942320 2.27354570 5.65209390
5.95189460 3.41355930 4.60934280
2.57568070 5.20291580 6.65226610
5.49027930 6.53009240 4.35238950
3.37362030 1.16305780 6.62486580
2.25263850 2.03721180 4.62528790
6.48548400 3.20403200 3.22430210
7.01040980 3.14996580 5.61763380
1.33949250 5.28031960 7.45870470
3.67101900 5.89102260 7.36740170
4.50865870 7.34217040 5.13419770
5.16829040 6.63656620 2.92555830
6.86481790 7.05841410 4.71605370
2.67424040 6.76384980 5.02065920
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1345
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3678428E+03 (-0.1432984E+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 = 1017.32873201
-Hartree energ DENC = -2810.73893569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12140347
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00558441
eigenvalues EBANDS = -271.58763907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.84279431 eV
energy without entropy = 367.84837871 energy(sigma->0) = 367.84465577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3660688E+03 (-0.3529372E+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 = 1017.32873201
-Hartree energ DENC = -2810.73893569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12140347
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00372377
eigenvalues EBANDS = -637.66575421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.77398735 eV
energy without entropy = 1.77026358 energy(sigma->0) = 1.77274609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9704131E+02 (-0.9670694E+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 = 1017.32873201
-Hartree energ DENC = -2810.73893569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12140347
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01421809
eigenvalues EBANDS = -734.71756325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.26732738 eV
energy without entropy = -95.28154546 energy(sigma->0) = -95.27206674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4649758E+01 (-0.4639499E+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 = 1017.32873201
-Hartree energ DENC = -2810.73893569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12140347
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01818493
eigenvalues EBANDS = -739.37128785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.91708513 eV
energy without entropy = -99.93527006 energy(sigma->0) = -99.92314678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9391038E-01 (-0.9386572E-01)
number of electron 50.0000006 magnetization
augmentation part 2.6639907 magnetization
Broyden mixing:
rms(total) = 0.22183E+01 rms(broyden)= 0.22172E+01
rms(prec ) = 0.27241E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.32873201
-Hartree energ DENC = -2810.73893569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12140347
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01792841
eigenvalues EBANDS = -739.46494171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.01099552 eV
energy without entropy = -100.02892393 energy(sigma->0) = -100.01697166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8490744E+01 (-0.3024786E+01)
number of electron 50.0000004 magnetization
augmentation part 2.1074759 magnetization
Broyden mixing:
rms(total) = 0.11689E+01 rms(broyden)= 0.11685E+01
rms(prec ) = 0.13020E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1768
1.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.32873201
-Hartree energ DENC = -2912.55457183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.80424966
PAW double counting = 3103.83392684 -3042.23140227
entropy T*S EENTRO = 0.02454831
eigenvalues EBANDS = -634.36088537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.52025145 eV
energy without entropy = -91.54479975 energy(sigma->0) = -91.52843422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8080125E+00 (-0.1831301E+00)
number of electron 50.0000003 magnetization
augmentation part 2.0190354 magnetization
Broyden mixing:
rms(total) = 0.48111E+00 rms(broyden)= 0.48104E+00
rms(prec ) = 0.58792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2643
1.1405 1.3882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.32873201
-Hartree energ DENC = -2939.04356825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.89546521
PAW double counting = 4741.69863659 -4680.21275408
entropy T*S EENTRO = 0.02329294
eigenvalues EBANDS = -609.03719452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71223890 eV
energy without entropy = -90.73553184 energy(sigma->0) = -90.72000322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3783336E+00 (-0.5438504E-01)
number of electron 50.0000003 magnetization
augmentation part 2.0430503 magnetization
Broyden mixing:
rms(total) = 0.16797E+00 rms(broyden)= 0.16796E+00
rms(prec ) = 0.23064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.2051 1.1019 1.1019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.32873201
-Hartree energ DENC = -2954.11917647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.10618278
PAW double counting = 5448.51374584 -5387.03242987
entropy T*S EENTRO = 0.02258855
eigenvalues EBANDS = -594.78869930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33390526 eV
energy without entropy = -90.35649381 energy(sigma->0) = -90.34143478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8922132E-01 (-0.1344044E-01)
number of electron 50.0000003 magnetization
augmentation part 2.0460523 magnetization
Broyden mixing:
rms(total) = 0.43203E-01 rms(broyden)= 0.43181E-01
rms(prec ) = 0.88185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5204
2.3762 1.1096 1.1096 1.4863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.32873201
-Hartree energ DENC = -2970.47828494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12925905
PAW double counting = 5757.69758428 -5696.27671241
entropy T*S EENTRO = 0.02323538
eigenvalues EBANDS = -579.30364851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24468394 eV
energy without entropy = -90.26791932 energy(sigma->0) = -90.25242906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8063988E-02 (-0.4869043E-02)
number of electron 50.0000003 magnetization
augmentation part 2.0351135 magnetization
Broyden mixing:
rms(total) = 0.32812E-01 rms(broyden)= 0.32797E-01
rms(prec ) = 0.56323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5238
2.2363 2.2363 0.9141 1.1161 1.1161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.32873201
-Hartree energ DENC = -2979.62334413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49798952
PAW double counting = 5794.18132322 -5732.77445884
entropy T*S EENTRO = 0.02326675
eigenvalues EBANDS = -570.50527968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23661995 eV
energy without entropy = -90.25988670 energy(sigma->0) = -90.24437553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3062315E-02 (-0.6472815E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0370070 magnetization
Broyden mixing:
rms(total) = 0.14476E-01 rms(broyden)= 0.14475E-01
rms(prec ) = 0.34832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5323
2.6333 2.0790 1.0419 1.0419 1.1989 1.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.32873201
-Hartree energ DENC = -2980.70035258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44820882
PAW double counting = 5740.15067641 -5678.71129837
entropy T*S EENTRO = 0.02348377
eigenvalues EBANDS = -569.41428352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23968226 eV
energy without entropy = -90.26316603 energy(sigma->0) = -90.24751019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2957615E-02 (-0.8046734E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0424501 magnetization
Broyden mixing:
rms(total) = 0.14216E-01 rms(broyden)= 0.14204E-01
rms(prec ) = 0.25537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5278
2.6679 2.6679 0.9972 1.1358 1.1358 1.0449 1.0449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.32873201
-Hartree energ DENC = -2983.19219352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50724237
PAW double counting = 5732.90048391 -5671.44426148
entropy T*S EENTRO = 0.02350550
eigenvalues EBANDS = -567.00129988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24263988 eV
energy without entropy = -90.26614538 energy(sigma->0) = -90.25047504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.2430688E-02 (-0.1913854E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0401021 magnetization
Broyden mixing:
rms(total) = 0.74623E-02 rms(broyden)= 0.74600E-02
rms(prec ) = 0.15347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6814
3.6499 2.4984 2.1275 0.9402 1.0734 1.0734 1.0440 1.0440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.32873201
-Hartree energ DENC = -2984.56255015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51632136
PAW double counting = 5718.65833195 -5657.20184077
entropy T*S EENTRO = 0.02339724
eigenvalues EBANDS = -565.64261340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24507057 eV
energy without entropy = -90.26846780 energy(sigma->0) = -90.25286965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3344620E-02 (-0.1416344E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0387413 magnetization
Broyden mixing:
rms(total) = 0.55411E-02 rms(broyden)= 0.55385E-02
rms(prec ) = 0.91265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7386
4.5400 2.4544 2.4328 1.1414 1.1414 1.1279 0.9078 0.9510 0.9510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.32873201
-Hartree energ DENC = -2986.21726485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55618025
PAW double counting = 5730.01255817 -5668.55621821
entropy T*S EENTRO = 0.02338507
eigenvalues EBANDS = -564.03093884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24841519 eV
energy without entropy = -90.27180026 energy(sigma->0) = -90.25621021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2917372E-02 (-0.4052350E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0380303 magnetization
Broyden mixing:
rms(total) = 0.47192E-02 rms(broyden)= 0.47184E-02
rms(prec ) = 0.68036E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8466
5.6487 2.7270 2.3239 1.7275 1.0255 1.0255 1.0855 1.0855 0.9084 0.9084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.32873201
-Hartree energ DENC = -2986.66956706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56071380
PAW double counting = 5731.84063845 -5670.38704260
entropy T*S EENTRO = 0.02338099
eigenvalues EBANDS = -563.58333935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25133256 eV
energy without entropy = -90.27471355 energy(sigma->0) = -90.25912622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1593033E-02 (-0.5829036E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0398602 magnetization
Broyden mixing:
rms(total) = 0.24828E-02 rms(broyden)= 0.24786E-02
rms(prec ) = 0.36724E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8986
6.3048 2.9769 2.5618 1.8815 1.0006 1.0006 1.1259 1.1259 1.0037 1.0037
0.8988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.32873201
-Hartree energ DENC = -2986.53321220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54187348
PAW double counting = 5725.86566397 -5664.40763406
entropy T*S EENTRO = 0.02337453
eigenvalues EBANDS = -563.70687453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25292559 eV
energy without entropy = -90.27630012 energy(sigma->0) = -90.26071710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.7967573E-03 (-0.1000758E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0399756 magnetization
Broyden mixing:
rms(total) = 0.24236E-02 rms(broyden)= 0.24234E-02
rms(prec ) = 0.30422E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9626
6.9248 3.2998 2.4432 2.4432 1.0343 1.0343 1.3416 1.0866 1.0866 0.9898
0.9898 0.8772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.32873201
-Hartree energ DENC = -2986.61082004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54309780
PAW double counting = 5727.92600472 -5666.46791708
entropy T*S EENTRO = 0.02338277
eigenvalues EBANDS = -563.63135373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25372235 eV
energy without entropy = -90.27710512 energy(sigma->0) = -90.26151660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3610683E-03 (-0.8189520E-05)
number of electron 50.0000003 magnetization
augmentation part 2.0397026 magnetization
Broyden mixing:
rms(total) = 0.97210E-03 rms(broyden)= 0.97100E-03
rms(prec ) = 0.12633E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9486
7.0785 3.7288 2.5124 2.2854 1.6348 1.0397 1.0397 1.0326 1.0326 1.0642
1.0642 0.9095 0.9095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.32873201
-Hartree energ DENC = -2986.55949420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54015187
PAW double counting = 5728.84000753 -5667.38156728
entropy T*S EENTRO = 0.02338129
eigenvalues EBANDS = -563.68044583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25408342 eV
energy without entropy = -90.27746471 energy(sigma->0) = -90.26187718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.7801723E-04 (-0.1311066E-05)
number of electron 50.0000003 magnetization
augmentation part 2.0394699 magnetization
Broyden mixing:
rms(total) = 0.33317E-03 rms(broyden)= 0.33254E-03
rms(prec ) = 0.50254E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9631
7.3417 4.0505 2.5386 2.5386 1.7757 1.0498 1.0498 1.1034 1.1034 1.0514
1.0514 0.9310 0.9310 0.9676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.32873201
-Hartree energ DENC = -2986.59683156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54271302
PAW double counting = 5730.06229870 -5668.60458195
entropy T*S EENTRO = 0.02337251
eigenvalues EBANDS = -563.64501536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25416143 eV
energy without entropy = -90.27753394 energy(sigma->0) = -90.26195227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.6931618E-04 (-0.8655297E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0393626 magnetization
Broyden mixing:
rms(total) = 0.33254E-03 rms(broyden)= 0.33240E-03
rms(prec ) = 0.42438E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9792
7.6101 4.3533 2.6356 2.4668 2.0842 1.4838 1.0445 1.0445 1.0905 1.0905
0.9076 0.9352 0.9352 1.0027 1.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.32873201
-Hartree energ DENC = -2986.59460005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54288869
PAW double counting = 5730.02422253 -5668.56668015
entropy T*S EENTRO = 0.02337334
eigenvalues EBANDS = -563.64731832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25423075 eV
energy without entropy = -90.27760410 energy(sigma->0) = -90.26202187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2551820E-04 (-0.3014251E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0393293 magnetization
Broyden mixing:
rms(total) = 0.28745E-03 rms(broyden)= 0.28741E-03
rms(prec ) = 0.35669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0205
7.9231 4.6531 2.6520 2.6520 2.4265 1.7928 1.0586 1.0586 1.0762 1.0762
1.0809 1.0809 0.9925 0.9925 0.9059 0.9059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.32873201
-Hartree energ DENC = -2986.59208695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54298818
PAW double counting = 5729.86362152 -5668.40620025
entropy T*S EENTRO = 0.02337239
eigenvalues EBANDS = -563.64983438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25425627 eV
energy without entropy = -90.27762866 energy(sigma->0) = -90.26204707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.8057466E-05 (-0.1801412E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0393293 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1017.32873201
-Hartree energ DENC = -2986.58153013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54234954
PAW double counting = 5729.33532289 -5667.87775740
entropy T*S EENTRO = 0.02337248
eigenvalues EBANDS = -563.65990491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25426433 eV
energy without entropy = -90.27763680 energy(sigma->0) = -90.26205515
--------------------------------------------------------------------------------------------------------
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 -79.6940 2 -79.7702 3 -79.6552 4 -79.5113 5 -93.0352
6 -93.1447 7 -92.9290 8 -92.9728 9 -39.6128 10 -39.5946
11 -39.6333 12 -39.6075 13 -39.4580 14 -39.5543 15 -40.0656
16 -40.0394 17 -39.7540 18 -43.8623
E-fermi : -5.6836 XC(G=0): -2.6207 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2482 2.00000
2 -23.9667 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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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.759 20.564 0.062 0.031 -0.013 -0.078 -0.039 0.016
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-0.025 0.031 0.010 -10.242 0.051 -0.014 12.651 -0.068
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total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.171 0.086 -0.037 0.069 0.035 -0.015
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------------------------ 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 394.06895 1176.32644 -553.06877 -49.63305 -108.37068 -481.01483
Hartree 1123.88134 1545.74514 316.95160 -50.96084 -73.68749 -341.72527
E(xc) -204.37857 -203.37923 -204.68302 0.10785 -0.08168 -0.29706
Local -2109.22365 -3260.20049 -360.60638 106.44287 177.45564 812.38331
n-local 16.38744 16.17082 17.40302 -0.04462 -0.43569 0.29076
augment 7.94464 5.65724 8.02012 -0.40604 0.30608 0.33737
Kinetic 762.04648 709.22448 765.72032 -4.54514 4.50414 9.26301
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7403210 -2.9225381 -2.7300477 0.9610296 -0.3096953 -0.7627121
in kB -2.7883028 -4.6824243 -4.3740205 1.5397399 -0.4961868 -1.2220001
external PRESSURE = -3.9482492 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
-----------------------------------------------------------------------------------------------
-.593E+02 0.195E+03 0.809E+02 0.634E+02 -.215E+03 -.910E+02 -.415E+01 0.199E+02 0.996E+01 0.467E-04 -.396E-03 0.104E-03
-.834E+02 -.679E+02 0.134E+02 0.701E+02 0.663E+02 -.115E+01 0.135E+02 0.151E+01 -.123E+02 0.377E-03 0.374E-04 -.159E-03
0.780E+02 0.663E+02 -.166E+03 -.758E+02 -.698E+02 0.181E+03 -.242E+01 0.393E+01 -.153E+02 0.693E-04 -.399E-03 0.555E-03
0.159E+03 -.887E+02 0.111E+03 -.180E+03 0.658E+02 -.134E+03 0.205E+02 0.227E+02 0.230E+02 -.797E-04 -.227E-03 0.107E-03
0.980E+02 0.155E+03 -.607E+01 -.100E+03 -.158E+03 0.637E+01 0.187E+01 0.246E+01 -.397E+00 -.117E-03 0.187E-04 0.374E-03
-.169E+03 0.544E+02 0.567E+02 0.173E+03 -.558E+02 -.570E+02 -.335E+01 0.152E+01 0.235E+00 0.760E-04 0.180E-03 0.482E-04
0.662E+02 -.792E+02 -.146E+03 -.665E+02 0.825E+02 0.149E+03 0.319E+00 -.329E+01 -.370E+01 0.801E-04 -.225E-03 0.203E-03
-.592E+02 -.148E+03 0.587E+02 0.596E+02 0.150E+03 -.603E+02 0.111E+00 -.281E+01 0.209E+01 -.547E-04 -.662E-04 0.310E-04
0.631E+01 0.422E+02 -.317E+02 -.616E+01 -.448E+02 0.339E+02 -.142E+00 0.241E+01 -.214E+01 -.177E-05 -.182E-04 0.347E-04
0.396E+02 0.230E+02 0.306E+02 -.418E+02 -.235E+02 -.327E+02 0.221E+01 0.499E+00 0.217E+01 0.473E-04 -.147E-04 0.408E-04
-.286E+02 0.126E+02 0.453E+02 0.296E+02 -.130E+02 -.481E+02 -.112E+01 0.467E+00 0.287E+01 -.369E-05 -.137E-04 0.523E-05
-.447E+02 0.139E+02 -.252E+02 0.471E+02 -.144E+02 0.274E+02 -.226E+01 0.591E+00 -.216E+01 -.185E-04 0.184E-04 -.678E-05
0.402E+02 -.940E+01 -.359E+02 -.430E+02 0.949E+01 0.377E+02 0.269E+01 -.195E+00 -.177E+01 0.229E-04 -.880E-05 0.607E-04
-.202E+02 -.286E+02 -.427E+02 0.227E+02 0.303E+02 0.443E+02 -.237E+01 -.145E+01 -.158E+01 -.152E-04 0.186E-04 0.518E-04
0.436E+01 -.401E+02 -.110E+02 -.620E+01 0.418E+02 0.126E+02 0.187E+01 -.170E+01 -.163E+01 0.306E-04 0.467E-04 0.356E-05
-.114E+00 -.178E+02 0.460E+02 -.602E+00 0.181E+02 -.496E+02 0.747E+00 -.205E+00 0.317E+01 -.482E-05 0.216E-04 0.477E-05
-.372E+02 -.250E+02 -.327E+01 0.396E+02 0.259E+02 0.377E+01 -.270E+01 -.104E+01 -.758E+00 -.797E-04 -.187E-04 -.554E-05
-.123E+02 -.963E+02 0.216E+02 0.154E+02 0.104E+03 -.230E+02 -.309E+01 -.755E+01 0.134E+01 0.373E-04 0.483E-05 0.369E-04
-----------------------------------------------------------------------------------------------
-.222E+02 -.378E+02 -.311E+01 -.107E-13 -.142E-13 0.391E-13 0.222E+02 0.378E+02 0.310E+01 0.412E-03 -.104E-02 0.149E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74736 2.33570 4.86604 -0.015083 0.085754 -0.079883
5.37478 4.94490 4.79903 0.155461 -0.021843 -0.010356
3.00397 3.61925 6.51242 -0.261653 0.374914 0.004866
2.29879 5.87861 5.15234 -0.127772 -0.261568 0.349816
3.30942 2.27355 5.65209 -0.230739 -0.282750 -0.094579
5.95189 3.41356 4.60934 0.266567 0.048608 -0.140131
2.57568 5.20292 6.65227 -0.002874 -0.066632 -0.197177
5.49028 6.53009 4.35239 0.472543 -0.066147 0.561247
3.37362 1.16306 6.62487 0.008891 -0.184277 0.086784
2.25264 2.03721 4.62529 -0.009297 0.047568 0.044690
6.48548 3.20403 3.22430 -0.120115 0.088364 0.121182
7.01041 3.14997 5.61763 0.068782 0.088987 0.050669
1.33949 5.28032 7.45870 -0.185032 -0.105528 0.029005
3.67102 5.89102 7.36740 0.190462 0.180629 0.019243
4.50866 7.34217 5.13420 0.024176 0.008893 -0.006596
5.16829 6.63657 2.92556 0.030015 0.154288 -0.434136
6.86482 7.05841 4.71605 -0.334839 -0.115602 -0.254143
2.67424 6.76385 5.02066 0.070510 0.026342 -0.050503
-----------------------------------------------------------------------------------
total drift: 0.007170 0.001675 -0.015211
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2542643265 eV
energy without entropy= -90.2776368022 energy(sigma->0) = -90.26205515
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.239 2.974 0.006 4.218
2 1.234 2.972 0.005 4.210
3 1.233 2.983 0.005 4.221
4 1.245 2.942 0.011 4.198
5 0.673 0.967 0.317 1.957
6 0.671 0.957 0.307 1.935
7 0.673 0.960 0.295 1.928
8 0.687 0.975 0.203 1.865
9 0.154 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.153 0.001 0.000 0.153
13 0.154 0.001 0.000 0.154
14 0.154 0.001 0.000 0.155
15 0.152 0.001 0.000 0.153
16 0.153 0.001 0.000 0.154
17 0.147 0.001 0.000 0.148
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.18 15.74 1.15 26.07
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.038
User time (sec): 158.243
System time (sec): 0.796
Elapsed time (sec): 159.141
Maximum memory used (kb): 892860.
Average memory used (kb): N/A
Minor page faults: 164519
Major page faults: 0
Voluntary context switches: 2351