iterations/neb0_image07_iter81_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:15:17
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 0.470 0.221 0.488- 6 1.64 5 1.65
2 0.553 0.464 0.403- 8 1.63 6 1.64
3 0.328 0.354 0.678- 5 1.65 7 1.65
4 0.369 0.588 0.548- 7 1.65 8 1.65
5 0.332 0.224 0.577- 9 1.48 10 1.49 1 1.65 3 1.65
6 0.599 0.313 0.444- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.299 0.516 0.678- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.504 0.611 0.454- 16 1.48 17 1.49 2 1.63 4 1.65
9 0.327 0.102 0.660- 5 1.48
10 0.217 0.232 0.482- 5 1.49
11 0.661 0.256 0.322- 6 1.48
12 0.693 0.323 0.560- 6 1.49
13 0.152 0.540 0.670- 7 1.49
14 0.355 0.570 0.806- 7 1.49
15 0.352 0.818 0.424- 18 0.75
16 0.482 0.683 0.327- 8 1.48
17 0.605 0.681 0.538- 8 1.49
18 0.312 0.777 0.473- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470350610 0.221024390 0.488248480
0.552519840 0.464094530 0.403260390
0.328393300 0.353570730 0.678016460
0.369460620 0.587538910 0.547722940
0.331589350 0.223998230 0.576607640
0.599220510 0.312788760 0.444251580
0.299146380 0.515890550 0.678200820
0.503875090 0.610816990 0.454383710
0.326566660 0.101883710 0.659844430
0.217267720 0.232157770 0.482140920
0.661237400 0.256408010 0.321772890
0.692649750 0.322962520 0.560140570
0.152226170 0.540069520 0.669501010
0.354957940 0.569756630 0.805679570
0.351821150 0.818308120 0.424082980
0.481741150 0.683373060 0.327073490
0.605100360 0.681293920 0.537541530
0.311962110 0.776581630 0.472588550
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)
0.47035061 0.22102439 0.48824848
0.55251984 0.46409453 0.40326039
0.32839330 0.35357073 0.67801646
0.36946062 0.58753891 0.54772294
0.33158935 0.22399823 0.57660764
0.59922051 0.31278876 0.44425158
0.29914638 0.51589055 0.67820082
0.50387509 0.61081699 0.45438371
0.32656666 0.10188371 0.65984443
0.21726772 0.23215777 0.48214092
0.66123740 0.25640801 0.32177289
0.69264975 0.32296252 0.56014057
0.15222617 0.54006952 0.66950101
0.35495794 0.56975663 0.80567957
0.35182115 0.81830812 0.42408298
0.48174115 0.68337306 0.32707349
0.60510036 0.68129392 0.53754153
0.31196211 0.77658163 0.47258855
position of ions in cartesian coordinates (Angst):
4.70350610 2.21024390 4.88248480
5.52519840 4.64094530 4.03260390
3.28393300 3.53570730 6.78016460
3.69460620 5.87538910 5.47722940
3.31589350 2.23998230 5.76607640
5.99220510 3.12788760 4.44251580
2.99146380 5.15890550 6.78200820
5.03875090 6.10816990 4.54383710
3.26566660 1.01883710 6.59844430
2.17267720 2.32157770 4.82140920
6.61237400 2.56408010 3.21772890
6.92649750 3.22962520 5.60140570
1.52226170 5.40069520 6.69501010
3.54957940 5.69756630 8.05679570
3.51821150 8.18308120 4.24082980
4.81741150 6.83373060 3.27073490
6.05100360 6.81293920 5.37541530
3.11962110 7.76581630 4.72588550
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1350
Maximum index for augmentation-charges 4065 (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) : 0.3777149E+03 (-0.1428143E+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 = 1120.74144215
-Hartree energ DENC = -2910.42941868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39933320
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00190477
eigenvalues EBANDS = -265.71939583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.71487406 eV
energy without entropy = 377.71677883 energy(sigma->0) = 377.71550899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3740857E+03 (-0.3619213E+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 = 1120.74144215
-Hartree energ DENC = -2910.42941868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39933320
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00631935
eigenvalues EBANDS = -639.81332722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.62916680 eV
energy without entropy = 3.62284745 energy(sigma->0) = 3.62706035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1000928E+03 (-0.9976950E+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 = 1120.74144215
-Hartree energ DENC = -2910.42941868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39933320
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01547963
eigenvalues EBANDS = -739.91526970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.46361541 eV
energy without entropy = -96.47909504 energy(sigma->0) = -96.46877529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4432488E+01 (-0.4422002E+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 = 1120.74144215
-Hartree energ DENC = -2910.42941868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39933320
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02077789
eigenvalues EBANDS = -744.35305616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.89610360 eV
energy without entropy = -100.91688150 energy(sigma->0) = -100.90302957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8782962E-01 (-0.8779219E-01)
number of electron 50.0000104 magnetization
augmentation part 2.6986551 magnetization
Broyden mixing:
rms(total) = 0.22737E+01 rms(broyden)= 0.22728E+01
rms(prec ) = 0.27753E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.74144215
-Hartree energ DENC = -2910.42941868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39933320
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02037783
eigenvalues EBANDS = -744.44048572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.98393322 eV
energy without entropy = -101.00431105 energy(sigma->0) = -100.99072583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8627383E+01 (-0.3069803E+01)
number of electron 50.0000088 magnetization
augmentation part 2.1322798 magnetization
Broyden mixing:
rms(total) = 0.11914E+01 rms(broyden)= 0.11911E+01
rms(prec ) = 0.13240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1949
1.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.74144215
-Hartree energ DENC = -3012.45814039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.17311882
PAW double counting = 3163.19270334 -3101.58438924
entropy T*S EENTRO = 0.02006731
eigenvalues EBANDS = -639.07650312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.35654991 eV
energy without entropy = -92.37661722 energy(sigma->0) = -92.36323902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8725404E+00 (-0.1671399E+00)
number of electron 50.0000086 magnetization
augmentation part 2.0447419 magnetization
Broyden mixing:
rms(total) = 0.48183E+00 rms(broyden)= 0.48176E+00
rms(prec ) = 0.58669E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
1.1124 1.4447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.74144215
-Hartree energ DENC = -3039.43154354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.34541470
PAW double counting = 4894.90886476 -4833.43010073
entropy T*S EENTRO = 0.01723330
eigenvalues EBANDS = -613.27047139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.48400956 eV
energy without entropy = -91.50124286 energy(sigma->0) = -91.48975399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3830756E+00 (-0.5614547E-01)
number of electron 50.0000087 magnetization
augmentation part 2.0642955 magnetization
Broyden mixing:
rms(total) = 0.16292E+00 rms(broyden)= 0.16291E+00
rms(prec ) = 0.22321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.1867 1.1110 1.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.74144215
-Hartree energ DENC = -3055.35227262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.63933747
PAW double counting = 5668.13568992 -5606.66782600
entropy T*S EENTRO = 0.01529847
eigenvalues EBANDS = -598.24775454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10093395 eV
energy without entropy = -91.11623242 energy(sigma->0) = -91.10603344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8457356E-01 (-0.1334538E-01)
number of electron 50.0000086 magnetization
augmentation part 2.0662642 magnetization
Broyden mixing:
rms(total) = 0.42717E-01 rms(broyden)= 0.42697E-01
rms(prec ) = 0.86871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5920
2.4619 1.0956 1.0956 1.7147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.74144215
-Hartree energ DENC = -3071.34656822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63605391
PAW double counting = 5971.08104360 -5909.66759354
entropy T*S EENTRO = 0.01509843
eigenvalues EBANDS = -583.11098792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01636039 eV
energy without entropy = -91.03145882 energy(sigma->0) = -91.02139320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9621320E-02 (-0.4790685E-02)
number of electron 50.0000086 magnetization
augmentation part 2.0556266 magnetization
Broyden mixing:
rms(total) = 0.30956E-01 rms(broyden)= 0.30944E-01
rms(prec ) = 0.53754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6270
2.4599 2.4599 0.9328 1.1411 1.1411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.74144215
-Hartree energ DENC = -3081.75831882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04351790
PAW double counting = 5986.41169398 -5925.01291929
entropy T*S EENTRO = 0.01530803
eigenvalues EBANDS = -573.08261423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00673907 eV
energy without entropy = -91.02204710 energy(sigma->0) = -91.01184175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4483035E-02 (-0.1197610E-02)
number of electron 50.0000086 magnetization
augmentation part 2.0622219 magnetization
Broyden mixing:
rms(total) = 0.13598E-01 rms(broyden)= 0.13591E-01
rms(prec ) = 0.29692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6474
2.7796 2.1734 1.7017 0.9337 1.1480 1.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.74144215
-Hartree energ DENC = -3082.85112969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94507008
PAW double counting = 5901.22107087 -5839.77634050
entropy T*S EENTRO = 0.01517707
eigenvalues EBANDS = -571.94166329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01122211 eV
energy without entropy = -91.02639918 energy(sigma->0) = -91.01628113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3296729E-02 (-0.3929581E-03)
number of electron 50.0000086 magnetization
augmentation part 2.0647981 magnetization
Broyden mixing:
rms(total) = 0.15131E-01 rms(broyden)= 0.15129E-01
rms(prec ) = 0.23177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7238
3.3470 2.6415 1.8032 1.0111 1.0111 1.1263 1.1263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.74144215
-Hartree energ DENC = -3085.60047848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02305070
PAW double counting = 5913.10598183 -5851.65274330
entropy T*S EENTRO = 0.01512792
eigenvalues EBANDS = -569.28205085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01451883 eV
energy without entropy = -91.02964676 energy(sigma->0) = -91.01956148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3533397E-02 (-0.2715686E-03)
number of electron 50.0000086 magnetization
augmentation part 2.0603880 magnetization
Broyden mixing:
rms(total) = 0.54815E-02 rms(broyden)= 0.54742E-02
rms(prec ) = 0.10159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7813
4.1683 2.5252 2.2295 1.1220 1.1220 0.9793 1.0521 1.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.74144215
-Hartree energ DENC = -3087.30578463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05050978
PAW double counting = 5918.29969955 -5856.85186496
entropy T*S EENTRO = 0.01519926
eigenvalues EBANDS = -567.60240458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01805223 eV
energy without entropy = -91.03325149 energy(sigma->0) = -91.02311865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2572639E-02 (-0.6897417E-04)
number of electron 50.0000086 magnetization
augmentation part 2.0595298 magnetization
Broyden mixing:
rms(total) = 0.59621E-02 rms(broyden)= 0.59611E-02
rms(prec ) = 0.84231E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8701
5.2381 2.6340 2.3645 1.4894 1.1000 1.1000 0.9180 0.9934 0.9934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.74144215
-Hartree energ DENC = -3088.16633775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07451295
PAW double counting = 5929.82244405 -5868.37603889
entropy T*S EENTRO = 0.01519379
eigenvalues EBANDS = -566.76699236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02062487 eV
energy without entropy = -91.03581866 energy(sigma->0) = -91.02568947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2572983E-02 (-0.2783688E-04)
number of electron 50.0000086 magnetization
augmentation part 2.0597992 magnetization
Broyden mixing:
rms(total) = 0.37874E-02 rms(broyden)= 0.37871E-02
rms(prec ) = 0.52445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9860
6.3363 2.8011 2.4428 2.0587 0.9550 0.9550 1.0825 1.0825 1.0729 1.0729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.74144215
-Hartree energ DENC = -3088.36516887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07126382
PAW double counting = 5926.62701180 -5865.18178258
entropy T*S EENTRO = 0.01518696
eigenvalues EBANDS = -566.56630233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02319785 eV
energy without entropy = -91.03838482 energy(sigma->0) = -91.02826017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1306769E-02 (-0.5002503E-04)
number of electron 50.0000086 magnetization
augmentation part 2.0618084 magnetization
Broyden mixing:
rms(total) = 0.30759E-02 rms(broyden)= 0.30733E-02
rms(prec ) = 0.39883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0330
6.7176 3.2575 2.5987 1.9998 1.4685 1.1049 1.1049 1.1372 1.1372 0.9181
0.9181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.74144215
-Hartree energ DENC = -3088.13939849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05157008
PAW double counting = 5918.18317806 -5856.73414312
entropy T*S EENTRO = 0.01516629
eigenvalues EBANDS = -566.77747079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02450462 eV
energy without entropy = -91.03967091 energy(sigma->0) = -91.02956005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.5428071E-03 (-0.1371075E-04)
number of electron 50.0000086 magnetization
augmentation part 2.0610848 magnetization
Broyden mixing:
rms(total) = 0.10426E-02 rms(broyden)= 0.10413E-02
rms(prec ) = 0.13445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0378
7.1751 3.6308 2.6468 2.1755 1.8185 1.0913 1.0913 1.1080 1.1080 0.9142
0.9142 0.7793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.74144215
-Hartree energ DENC = -3088.22053369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05643717
PAW double counting = 5922.17605793 -5860.72857013
entropy T*S EENTRO = 0.01517280
eigenvalues EBANDS = -566.70020486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02504743 eV
energy without entropy = -91.04022023 energy(sigma->0) = -91.03010503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1612649E-03 (-0.3147852E-05)
number of electron 50.0000086 magnetization
augmentation part 2.0609451 magnetization
Broyden mixing:
rms(total) = 0.74940E-03 rms(broyden)= 0.74917E-03
rms(prec ) = 0.97298E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0239
7.3831 3.9707 2.5656 2.3263 1.8767 1.0691 1.0691 1.1175 1.1175 0.9145
0.9145 0.9931 0.9931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.74144215
-Hartree energ DENC = -3088.19062726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05517229
PAW double counting = 5922.52813695 -5861.08048224
entropy T*S EENTRO = 0.01517334
eigenvalues EBANDS = -566.72917513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02520869 eV
energy without entropy = -91.04038204 energy(sigma->0) = -91.03026648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6797069E-04 (-0.9818552E-06)
number of electron 50.0000086 magnetization
augmentation part 2.0608843 magnetization
Broyden mixing:
rms(total) = 0.23276E-03 rms(broyden)= 0.23223E-03
rms(prec ) = 0.35023E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0531
7.6597 4.3656 2.6503 2.6503 1.6751 1.6751 1.1212 1.1212 1.1562 1.1562
0.8927 0.8927 0.8639 0.8639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.74144215
-Hartree energ DENC = -3088.17594967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05463082
PAW double counting = 5922.54317384 -5861.09562579
entropy T*S EENTRO = 0.01517636
eigenvalues EBANDS = -566.74327558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02527667 eV
energy without entropy = -91.04045303 energy(sigma->0) = -91.03033545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.4949343E-04 (-0.9415655E-06)
number of electron 50.0000086 magnetization
augmentation part 2.0609500 magnetization
Broyden mixing:
rms(total) = 0.41390E-03 rms(broyden)= 0.41377E-03
rms(prec ) = 0.52090E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0102
7.7818 4.6145 2.6761 2.6761 1.7776 1.7776 1.0260 1.0260 1.1181 1.1181
0.9718 0.9718 0.9297 0.9297 0.7583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.74144215
-Hartree energ DENC = -3088.15552598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05354926
PAW double counting = 5922.43820331 -5860.99055099
entropy T*S EENTRO = 0.01517488
eigenvalues EBANDS = -566.76276998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02532616 eV
energy without entropy = -91.04050104 energy(sigma->0) = -91.03038445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.8380176E-05 (-0.1185414E-06)
number of electron 50.0000086 magnetization
augmentation part 2.0609500 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.74144215
-Hartree energ DENC = -3088.16150087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05391972
PAW double counting = 5922.71133999 -5861.26373682
entropy T*S EENTRO = 0.01517346
eigenvalues EBANDS = -566.75712336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02533454 eV
energy without entropy = -91.04050799 energy(sigma->0) = -91.03039236
--------------------------------------------------------------------------------------------------------
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 -79.6869 2 -79.6543 3 -79.7240 4 -79.7460 5 -93.1227
6 -93.0883 7 -93.2044 8 -93.1373 9 -39.7179 10 -39.6659
11 -39.6896 12 -39.6293 13 -39.6929 14 -39.7007 15 -40.3273
16 -39.6561 17 -39.7278 18 -40.4300
E-fermi : -5.7362 XC(G=0): -2.5714 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3468 2.00000
2 -23.8174 2.00000
3 -23.7893 2.00000
4 -23.2391 2.00000
5 -14.2913 2.00000
6 -13.0737 2.00000
7 -13.0155 2.00000
8 -11.0511 2.00000
9 -10.4657 2.00000
10 -9.9355 2.00000
11 -9.5919 2.00000
12 -9.2813 2.00000
13 -9.1524 2.00000
14 -8.9444 2.00000
15 -8.5429 2.00000
16 -8.4795 2.00000
17 -8.0258 2.00000
18 -7.6323 2.00000
19 -7.5944 2.00000
20 -7.1439 2.00000
21 -6.9431 2.00000
22 -6.7133 2.00000
23 -6.2056 2.00446
24 -6.1878 2.00636
25 -5.8995 1.98845
26 0.1637 0.00000
27 0.3454 0.00000
28 0.4535 0.00000
29 0.6243 0.00000
30 0.8183 0.00000
31 1.3245 0.00000
32 1.4481 0.00000
33 1.4942 0.00000
34 1.5745 0.00000
35 1.7159 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3471 2.00000
2 -23.8180 2.00000
3 -23.7897 2.00000
4 -23.2397 2.00000
5 -14.2914 2.00000
6 -13.0741 2.00000
7 -13.0157 2.00000
8 -11.0517 2.00000
9 -10.4649 2.00000
10 -9.9358 2.00000
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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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-16.760 20.566 0.057 0.027 -0.005 -0.072 -0.033 0.006
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-0.021 0.027 0.012 -10.252 0.062 -0.016 12.664 -0.083
0.004 -0.005 -0.038 0.062 -10.343 0.051 -0.083 12.786
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total augmentation occupancy for first ion, spin component: 1
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-0.006 -0.003 0.053 -0.084 0.409 0.015 -0.023 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 58.86130 1261.54478 -199.66678 -59.10783 -58.58413 -730.55218
Hartree 777.63515 1703.92361 606.62199 -51.32257 -41.97618 -475.17653
E(xc) -204.76260 -204.13558 -205.00590 -0.06230 -0.11724 -0.65539
Local -1415.75064 -3524.26383 -995.05978 111.93311 97.59361 1181.42490
n-local 14.11589 14.63027 16.19701 0.47488 0.29907 0.39849
augment 7.70496 6.92452 7.77759 -0.10129 0.04393 0.77115
Kinetic 752.52065 733.88250 757.89841 -3.50827 2.77286 24.17496
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1422380 0.0393174 -3.7044154 -1.6942793 0.0319161 0.3854027
in kB -3.4322452 0.0629935 -5.9351303 -2.7145360 0.0511352 0.6174834
external PRESSURE = -3.1014607 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
-----------------------------------------------------------------------------------------------
-.376E+02 0.196E+03 0.666E+02 0.392E+02 -.215E+03 -.751E+02 -.161E+01 0.182E+02 0.853E+01 0.765E-04 -.187E-03 0.240E-03
-.115E+03 -.392E+02 0.170E+03 0.116E+03 0.397E+02 -.189E+03 -.966E-02 -.682E+00 0.193E+02 0.448E-03 -.619E-04 -.468E-03
0.695E+02 0.668E+02 -.195E+03 -.645E+02 -.730E+02 0.215E+03 -.499E+01 0.632E+01 -.198E+02 0.149E-03 -.440E-03 0.133E-02
0.929E+02 -.147E+03 0.959E+00 -.105E+03 0.156E+03 -.813E+01 0.119E+02 -.889E+01 0.729E+01 0.271E-03 0.259E-04 0.700E-03
0.119E+03 0.141E+03 -.112E+02 -.121E+03 -.143E+03 0.109E+02 0.285E+01 0.210E+01 0.205E+00 -.608E-03 0.716E-03 0.135E-02
-.172E+03 0.778E+02 0.398E+02 0.176E+03 -.777E+02 -.397E+02 -.302E+01 -.774E-01 -.528E-01 0.559E-03 0.442E-03 -.239E-03
0.107E+03 -.851E+02 -.138E+03 -.109E+03 0.864E+02 0.140E+03 0.198E+01 -.133E+01 -.255E+01 -.337E-03 -.166E-02 0.138E-02
-.802E+02 -.159E+03 0.544E+02 0.832E+02 0.160E+03 -.561E+02 -.308E+01 -.168E+01 0.170E+01 0.120E-02 0.175E-03 -.734E-03
0.116E+02 0.424E+02 -.278E+02 -.117E+02 -.452E+02 0.296E+02 0.109E+00 0.268E+01 -.183E+01 -.622E-04 -.675E-04 0.120E-03
0.462E+02 0.142E+02 0.278E+02 -.487E+02 -.140E+02 -.299E+02 0.244E+01 -.166E+00 0.203E+01 -.121E-03 -.723E-05 0.324E-04
-.318E+02 0.230E+02 0.400E+02 0.332E+02 -.244E+02 -.426E+02 -.134E+01 0.118E+01 0.268E+01 0.981E-04 -.535E-04 -.136E-03
-.459E+02 0.666E+01 -.297E+02 0.479E+02 -.653E+01 0.321E+02 -.195E+01 -.226E+00 -.244E+01 0.110E-03 0.368E-04 0.108E-03
0.514E+02 -.146E+02 -.109E+02 -.545E+02 0.151E+02 0.107E+02 0.312E+01 -.508E+00 0.172E+00 -.146E-03 -.551E-04 0.153E-03
-.580E+01 -.227E+02 -.491E+02 0.700E+01 0.238E+02 0.517E+02 -.117E+01 -.113E+01 -.272E+01 0.111E-04 -.151E-04 0.163E-03
0.844E+00 -.312E+02 0.247E+02 0.150E+01 0.343E+02 -.279E+02 -.261E+01 -.280E+01 0.326E+01 0.701E-04 0.173E-03 -.439E-04
-.185E+01 -.313E+02 0.448E+02 0.126E+01 0.328E+02 -.476E+02 0.428E+00 -.155E+01 0.282E+01 0.853E-04 0.117E-03 -.159E-03
-.398E+02 -.330E+02 -.190E+02 0.420E+02 0.345E+02 0.208E+02 -.214E+01 -.152E+01 -.176E+01 0.100E-03 0.857E-04 0.374E-04
0.293E+02 -.182E+02 -.244E+01 -.321E+02 0.158E+02 0.560E+01 0.273E+01 0.283E+01 -.325E+01 -.390E-04 0.207E-03 0.278E-04
-----------------------------------------------------------------------------------------------
-.361E+01 -.128E+02 -.136E+02 0.213E-13 -.195E-13 0.231E-13 0.360E+01 0.128E+02 0.135E+02 0.187E-02 -.567E-03 0.387E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70351 2.21024 4.88248 0.003482 -0.043225 0.001629
5.52520 4.64095 4.03260 0.291748 -0.234914 -0.064590
3.28393 3.53571 6.78016 0.009155 0.112796 0.018624
3.69461 5.87539 5.47723 -0.017092 -0.105114 0.117881
3.31589 2.23998 5.76608 0.035663 -0.014370 -0.076168
5.99221 3.12789 4.44252 0.112106 -0.011601 0.013067
2.99146 5.15891 6.78201 -0.001884 -0.020255 0.003935
5.03875 6.10817 4.54384 -0.089125 -0.019660 -0.001029
3.26567 1.01884 6.59844 0.007668 -0.088799 0.054942
2.17268 2.32158 4.82141 -0.079105 -0.009360 -0.044888
6.61237 2.56408 3.21773 0.006341 -0.175007 0.093058
6.92650 3.22963 5.60141 0.055310 -0.094182 -0.041173
1.52226 5.40070 6.69501 0.075346 0.006264 -0.047314
3.54958 5.69757 8.05680 0.023751 -0.008300 -0.120106
3.51821 8.18308 4.24083 -0.262576 0.304956 0.038791
4.81741 6.83373 3.27073 -0.156660 0.031058 0.099295
6.05100 6.81294 5.37542 0.081188 -0.049147 0.043021
3.11962 7.76582 4.72589 -0.095315 0.418860 -0.088975
-----------------------------------------------------------------------------------
total drift: -0.003239 0.003296 -0.003188
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.0253345387 eV
energy without entropy= -91.0405079940 energy(sigma->0) = -91.03039236
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.973 0.005 4.214
2 1.237 2.984 0.005 4.227
3 1.238 2.968 0.005 4.211
4 1.235 2.976 0.005 4.216
5 0.674 0.960 0.305 1.939
6 0.673 0.962 0.310 1.945
7 0.671 0.951 0.302 1.924
8 0.674 0.960 0.309 1.943
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.159 0.001 0.000 0.160
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 154.173
User time (sec): 153.373
System time (sec): 0.800
Elapsed time (sec): 154.337
Maximum memory used (kb): 890620.
Average memory used (kb): N/A
Minor page faults: 159483
Major page faults: 0
Voluntary context switches: 2121