./iterations/neb0_image02_iter267_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 08:57:53
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 0.457 0.267 0.489- 6 1.64 5 1.64
2 0.534 0.493 0.365- 6 1.64 8 1.65
3 0.311 0.356 0.699- 5 1.64 7 1.65
4 0.256 0.609 0.608- 18 0.98 7 1.65
5 0.326 0.241 0.584- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.584 0.350 0.428- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.242 0.503 0.733- 13 1.48 14 1.49 4 1.65 3 1.65
8 0.563 0.655 0.357- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.346 0.110 0.653- 5 1.49
10 0.205 0.239 0.498- 5 1.49
11 0.642 0.268 0.318- 6 1.49
12 0.682 0.376 0.537- 6 1.49
13 0.096 0.485 0.751- 7 1.48
14 0.311 0.554 0.855- 7 1.49
15 0.438 0.721 0.312- 8 1.49
16 0.674 0.683 0.261- 8 1.49
17 0.603 0.708 0.491- 8 1.50
18 0.341 0.655 0.594- 4 0.98
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)
0.456720550 0.266636990 0.488569990
0.533757840 0.493124270 0.365494180
0.310879760 0.356312300 0.699129250
0.255637660 0.609471110 0.608006190
0.326246390 0.240640540 0.583939090
0.583784580 0.349739020 0.427697880
0.242393300 0.502674940 0.733092580
0.563314760 0.655150820 0.356553580
0.345903240 0.110471020 0.652728600
0.205021910 0.238709130 0.497599480
0.642031490 0.268163990 0.318122760
0.682087020 0.376039420 0.536905830
0.096216130 0.485111810 0.750700400
0.311005790 0.553564040 0.855087940
0.437652160 0.721140600 0.311875460
0.673837710 0.682597440 0.260626160
0.602645940 0.708299900 0.490880040
0.340950130 0.654670830 0.594048390
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)
0.45672055 0.26663699 0.48856999
0.53375784 0.49312427 0.36549418
0.31087976 0.35631230 0.69912925
0.25563766 0.60947111 0.60800619
0.32624639 0.24064054 0.58393909
0.58378458 0.34973902 0.42769788
0.24239330 0.50267494 0.73309258
0.56331476 0.65515082 0.35655358
0.34590324 0.11047102 0.65272860
0.20502191 0.23870913 0.49759948
0.64203149 0.26816399 0.31812276
0.68208702 0.37603942 0.53690583
0.09621613 0.48511181 0.75070040
0.31100579 0.55356404 0.85508794
0.43765216 0.72114060 0.31187546
0.67383771 0.68259744 0.26062616
0.60264594 0.70829990 0.49088004
0.34095013 0.65467083 0.59404839
position of ions in cartesian coordinates (Angst):
4.56720550 2.66636990 4.88569990
5.33757840 4.93124270 3.65494180
3.10879760 3.56312300 6.99129250
2.55637660 6.09471110 6.08006190
3.26246390 2.40640540 5.83939090
5.83784580 3.49739020 4.27697880
2.42393300 5.02674940 7.33092580
5.63314760 6.55150820 3.56553580
3.45903240 1.10471020 6.52728600
2.05021910 2.38709130 4.97599480
6.42031490 2.68163990 3.18122760
6.82087020 3.76039420 5.36905830
0.96216130 4.85111810 7.50700400
3.11005790 5.53564040 8.55087940
4.37652160 7.21140600 3.11875460
6.73837710 6.82597440 2.60626160
6.02645940 7.08299900 4.90880040
3.40950130 6.54670830 5.94048390
--------------------------------------------------------------------------------------------------------
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 1347
Maximum index for augmentation-charges 4067 (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) : 0.3659634E+03 (-0.1429744E+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 = 832.23313723
-Hartree energ DENC = -2626.81350677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80981575
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00721557
eigenvalues EBANDS = -271.98360236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.96344628 eV
energy without entropy = 365.97066185 energy(sigma->0) = 365.96585147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3652537E+03 (-0.3545075E+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 = 832.23313723
-Hartree energ DENC = -2626.81350677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80981575
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00159094
eigenvalues EBANDS = -637.24615760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.70969754 eV
energy without entropy = 0.70810660 energy(sigma->0) = 0.70916723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.9629762E+02 (-0.9596616E+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 = 832.23313723
-Hartree energ DENC = -2626.81350677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80981575
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02151159
eigenvalues EBANDS = -733.56369834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58792255 eV
energy without entropy = -95.60943413 energy(sigma->0) = -95.59509307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4659539E+01 (-0.4649574E+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 = 832.23313723
-Hartree energ DENC = -2626.81350677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80981575
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02737731
eigenvalues EBANDS = -738.22910339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24746188 eV
energy without entropy = -100.27483919 energy(sigma->0) = -100.25658765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9301127E-01 (-0.9298115E-01)
number of electron 49.9999962 magnetization
augmentation part 2.6694716 magnetization
Broyden mixing:
rms(total) = 0.22228E+01 rms(broyden)= 0.22219E+01
rms(prec ) = 0.27343E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.23313723
-Hartree energ DENC = -2626.81350677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80981575
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02707531
eigenvalues EBANDS = -738.32181266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34047315 eV
energy without entropy = -100.36754846 energy(sigma->0) = -100.34949825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8660481E+01 (-0.3092418E+01)
number of electron 49.9999968 magnetization
augmentation part 2.1066958 magnetization
Broyden mixing:
rms(total) = 0.11727E+01 rms(broyden)= 0.11723E+01
rms(prec ) = 0.13056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
1.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.23313723
-Hartree energ DENC = -2729.95571743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59170504
PAW double counting = 3107.12256656 -3045.53677427
entropy T*S EENTRO = 0.02379784
eigenvalues EBANDS = -631.79385875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67999259 eV
energy without entropy = -91.70379043 energy(sigma->0) = -91.68792521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8256892E+00 (-0.1807642E+00)
number of electron 49.9999968 magnetization
augmentation part 2.0195218 magnetization
Broyden mixing:
rms(total) = 0.48472E+00 rms(broyden)= 0.48465E+00
rms(prec ) = 0.59063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
1.1403 1.3799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.23313723
-Hartree energ DENC = -2756.15417442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69096201
PAW double counting = 4740.85188385 -4679.37481285
entropy T*S EENTRO = 0.02130597
eigenvalues EBANDS = -606.75775634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85430336 eV
energy without entropy = -90.87560933 energy(sigma->0) = -90.86140535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3802710E+00 (-0.5600480E-01)
number of electron 49.9999968 magnetization
augmentation part 2.0428535 magnetization
Broyden mixing:
rms(total) = 0.16872E+00 rms(broyden)= 0.16870E+00
rms(prec ) = 0.22848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
2.1994 1.1001 1.1001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.23313723
-Hartree energ DENC = -2770.98415323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92987755
PAW double counting = 5454.55140347 -5393.07474695
entropy T*S EENTRO = 0.02057806
eigenvalues EBANDS = -592.78527968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47403236 eV
energy without entropy = -90.49461042 energy(sigma->0) = -90.48089171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8350827E-01 (-0.1333001E-01)
number of electron 49.9999968 magnetization
augmentation part 2.0461230 magnetization
Broyden mixing:
rms(total) = 0.42703E-01 rms(broyden)= 0.42680E-01
rms(prec ) = 0.83722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5403
2.4090 1.1055 1.1055 1.5411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.23313723
-Hartree energ DENC = -2786.85334498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96392147
PAW double counting = 5764.65362686 -5703.23230182
entropy T*S EENTRO = 0.02013929
eigenvalues EBANDS = -577.81085333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39052409 eV
energy without entropy = -90.41066338 energy(sigma->0) = -90.39723719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4253312E-02 (-0.4813612E-02)
number of electron 49.9999968 magnetization
augmentation part 2.0354303 magnetization
Broyden mixing:
rms(total) = 0.32667E-01 rms(broyden)= 0.32653E-01
rms(prec ) = 0.53926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5319
2.2516 2.2516 0.9158 1.1202 1.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.23313723
-Hartree energ DENC = -2795.58567373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34147928
PAW double counting = 5806.02987469 -5744.62320847
entropy T*S EENTRO = 0.01971911
eigenvalues EBANDS = -569.43675009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38627078 eV
energy without entropy = -90.40598989 energy(sigma->0) = -90.39284382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3749425E-02 (-0.7454239E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0384569 magnetization
Broyden mixing:
rms(total) = 0.11940E-01 rms(broyden)= 0.11938E-01
rms(prec ) = 0.30860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5428
2.6508 2.0393 1.0654 1.0879 1.2066 1.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.23313723
-Hartree energ DENC = -2796.02399901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26587048
PAW double counting = 5749.51944318 -5688.07880423
entropy T*S EENTRO = 0.01944499
eigenvalues EBANDS = -568.96026403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39002021 eV
energy without entropy = -90.40946519 energy(sigma->0) = -90.39650187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3186693E-02 (-0.6840145E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0424471 magnetization
Broyden mixing:
rms(total) = 0.13673E-01 rms(broyden)= 0.13664E-01
rms(prec ) = 0.23807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5130
2.6322 2.6322 0.9763 1.1426 1.1426 1.0326 1.0326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.23313723
-Hartree energ DENC = -2798.41955159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33800182
PAW double counting = 5749.29933583 -5687.84657485
entropy T*S EENTRO = 0.01904962
eigenvalues EBANDS = -566.65175615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39320690 eV
energy without entropy = -90.41225652 energy(sigma->0) = -90.39955677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.2478147E-02 (-0.2004524E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0401791 magnetization
Broyden mixing:
rms(total) = 0.79746E-02 rms(broyden)= 0.79722E-02
rms(prec ) = 0.14887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6250
3.2616 2.5320 1.9821 0.9329 1.0819 1.0819 1.0635 1.0635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.23313723
-Hartree energ DENC = -2799.44122472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33725674
PAW double counting = 5734.56650904 -5673.11249991
entropy T*S EENTRO = 0.01902006
eigenvalues EBANDS = -565.63303468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39568505 eV
energy without entropy = -90.41470511 energy(sigma->0) = -90.40202507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3049301E-02 (-0.1317514E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0388778 magnetization
Broyden mixing:
rms(total) = 0.70828E-02 rms(broyden)= 0.70804E-02
rms(prec ) = 0.10326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6890
4.2164 2.4242 2.4242 1.1560 1.1560 1.0722 0.8977 0.9272 0.9272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.23313723
-Hartree energ DENC = -2800.89060315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37703283
PAW double counting = 5745.19623373 -5683.74222279
entropy T*S EENTRO = 0.01885317
eigenvalues EBANDS = -564.22631656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39873435 eV
energy without entropy = -90.41758752 energy(sigma->0) = -90.40501874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1720617E-02 (-0.2911536E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0381516 magnetization
Broyden mixing:
rms(total) = 0.54554E-02 rms(broyden)= 0.54548E-02
rms(prec ) = 0.77311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7672
5.0634 2.6249 2.4288 1.4383 1.0573 1.0573 1.0854 1.0854 0.9157 0.9157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.23313723
-Hartree energ DENC = -2801.38159616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38887813
PAW double counting = 5747.21740609 -5685.76527362
entropy T*S EENTRO = 0.01875644
eigenvalues EBANDS = -563.74691427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40045496 eV
energy without entropy = -90.41921140 energy(sigma->0) = -90.40670711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1438072E-02 (-0.1021835E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0403948 magnetization
Broyden mixing:
rms(total) = 0.37403E-02 rms(broyden)= 0.37344E-02
rms(prec ) = 0.51421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8333
5.9532 2.8185 2.5362 1.7851 1.0210 1.0210 1.1203 1.1203 0.9548 0.9548
0.8809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.23313723
-Hartree energ DENC = -2801.28512061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37167045
PAW double counting = 5740.61150683 -5679.15494179
entropy T*S EENTRO = 0.01872845
eigenvalues EBANDS = -563.83202479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40189304 eV
energy without entropy = -90.42062148 energy(sigma->0) = -90.40813585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.5856620E-03 (-0.1127661E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0402523 magnetization
Broyden mixing:
rms(total) = 0.30330E-02 rms(broyden)= 0.30329E-02
rms(prec ) = 0.38180E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8165
6.1793 2.9133 2.4049 2.0595 1.0494 1.0494 1.1657 1.1657 0.9838 0.9838
0.9213 0.9213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.23313723
-Hartree energ DENC = -2801.33369349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37106877
PAW double counting = 5742.17030299 -5680.71472650
entropy T*S EENTRO = 0.01875497
eigenvalues EBANDS = -563.78247386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40247870 eV
energy without entropy = -90.42123367 energy(sigma->0) = -90.40873036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3337963E-03 (-0.1178465E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0399769 magnetization
Broyden mixing:
rms(total) = 0.92551E-03 rms(broyden)= 0.92324E-03
rms(prec ) = 0.13132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9550
7.1409 3.6313 2.5620 2.2259 1.6483 1.0697 1.0697 1.1569 1.1569 0.9754
0.9754 0.9017 0.9017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.23313723
-Hartree energ DENC = -2801.29878674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36805268
PAW double counting = 5743.59812664 -5682.14228534
entropy T*S EENTRO = 0.01874620
eigenvalues EBANDS = -563.81495435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40281249 eV
energy without entropy = -90.42155870 energy(sigma->0) = -90.40906123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 580
total energy-change (2. order) :-0.1787270E-03 (-0.3596562E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0395961 magnetization
Broyden mixing:
rms(total) = 0.71090E-03 rms(broyden)= 0.71012E-03
rms(prec ) = 0.90314E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9084
7.2228 3.8708 2.6092 2.2570 1.7135 1.0584 1.0584 1.0833 1.0833 1.0718
1.0718 0.9478 0.8351 0.8351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.23313723
-Hartree energ DENC = -2801.33781008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37081322
PAW double counting = 5746.12223908 -5684.66712738
entropy T*S EENTRO = 0.01873739
eigenvalues EBANDS = -563.77813188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40299122 eV
energy without entropy = -90.42172861 energy(sigma->0) = -90.40923702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3273798E-04 (-0.3339770E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0395749 magnetization
Broyden mixing:
rms(total) = 0.67956E-03 rms(broyden)= 0.67951E-03
rms(prec ) = 0.84624E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9550
7.4763 4.0999 2.5411 2.5411 1.6466 1.6466 1.0861 1.0861 1.1982 1.1982
1.0477 1.0477 1.0012 0.8538 0.8538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.23313723
-Hartree energ DENC = -2801.32825719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37030614
PAW double counting = 5745.63094881 -5684.17577136
entropy T*S EENTRO = 0.01875090
eigenvalues EBANDS = -563.78728968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40302396 eV
energy without entropy = -90.42177486 energy(sigma->0) = -90.40927426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.4604670E-04 (-0.1075771E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0396476 magnetization
Broyden mixing:
rms(total) = 0.37094E-03 rms(broyden)= 0.37071E-03
rms(prec ) = 0.47700E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9444
7.5777 4.3199 2.8818 2.8818 1.9225 1.6664 1.0729 1.0729 1.0680 1.0680
1.0910 1.0910 0.9355 0.8534 0.8036 0.8036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.23313723
-Hartree energ DENC = -2801.30395311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36930523
PAW double counting = 5744.04280019 -5682.58740814
entropy T*S EENTRO = 0.01876113
eigenvalues EBANDS = -563.81086372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40307001 eV
energy without entropy = -90.42183113 energy(sigma->0) = -90.40932372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5534348E-05 (-0.5233659E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0396476 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.23313723
-Hartree energ DENC = -2801.30409654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36938631
PAW double counting = 5744.00826221 -5682.55282249
entropy T*S EENTRO = 0.01874973
eigenvalues EBANDS = -563.81084318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40307554 eV
energy without entropy = -90.42182528 energy(sigma->0) = -90.40932545
--------------------------------------------------------------------------------------------------------
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 -79.7081 2 -79.7208 3 -79.6144 4 -79.6655 5 -93.0715
6 -93.1327 7 -92.9594 8 -92.8701 9 -39.6217 10 -39.5970
11 -39.6569 12 -39.6498 13 -39.5965 14 -39.6245 15 -39.8423
16 -39.8354 17 -39.8748 18 -43.9420
E-fermi : -5.8018 XC(G=0): -2.6767 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2142 2.00000
2 -24.0240 2.00000
3 -23.6776 2.00000
4 -23.3450 2.00000
5 -14.1214 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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-16.769 20.577 0.036 0.021 -0.002 -0.046 -0.027 0.002
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-0.017 0.021 0.026 -10.265 0.070 -0.035 12.682 -0.093
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total augmentation occupancy for first ion, spin component: 1
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-0.002 -0.001 0.065 -0.095 0.399 0.019 -0.027 0.074
------------------------ 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 6.70818 829.00257 -3.47969 10.86218 -164.97991 -604.99234
Hartree 744.67488 1287.13528 769.51265 -24.79765 -95.07950 -426.36717
E(xc) -204.15482 -203.58852 -204.36262 0.17095 -0.18777 -0.34657
Local -1326.94932 -2674.82863 -1357.87261 25.29826 251.29253 1015.29201
n-local 17.08624 16.59074 16.43875 0.32037 -0.22581 -0.35809
augment 6.93660 6.73524 8.00505 -0.67779 0.42442 0.65219
Kinetic 745.00884 728.63933 761.43649 -11.35231 8.59123 15.96628
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1563577 -2.7809436 -2.7889138 -0.1759976 -0.1648294 -0.1536856
in kB -5.0570448 -4.4555648 -4.4683345 -0.2819794 -0.2640859 -0.2462315
external PRESSURE = -4.6603147 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
-----------------------------------------------------------------------------------------------
-.340E+02 0.152E+03 0.556E+02 0.345E+02 -.163E+03 -.625E+02 -.459E+00 0.117E+02 0.686E+01 -.140E-03 -.424E-03 0.788E-03
-.140E+02 -.432E+02 0.123E+03 -.175E+01 0.392E+02 -.134E+03 0.158E+02 0.395E+01 0.108E+02 0.607E-03 0.363E-03 -.151E-03
0.165E+02 0.717E+02 -.161E+03 -.646E+01 -.768E+02 0.177E+03 -.999E+01 0.530E+01 -.163E+02 0.241E-03 -.736E-03 0.788E-03
0.109E+03 -.152E+03 0.505E+02 -.142E+03 0.155E+03 -.694E+02 0.332E+02 -.256E+01 0.188E+02 -.580E-03 0.938E-03 -.195E-03
0.910E+02 0.146E+03 0.296E-01 -.937E+02 -.149E+03 -.212E+00 0.270E+01 0.258E+01 0.145E+00 -.124E-02 -.268E-04 0.175E-02
-.154E+03 0.646E+02 0.296E+02 0.158E+03 -.655E+02 -.295E+02 -.388E+01 0.821E+00 -.321E-01 0.156E-02 -.232E-03 0.307E-04
0.844E+02 -.465E+02 -.142E+03 -.860E+02 0.483E+02 0.144E+03 0.166E+01 -.192E+01 -.199E+01 0.229E-03 -.656E-04 -.572E-03
-.475E+02 -.141E+03 0.439E+02 0.480E+02 0.144E+03 -.441E+02 -.517E+00 -.316E+01 0.187E+00 0.177E-03 0.118E-02 -.765E-04
0.192E+01 0.458E+02 -.217E+02 -.149E+01 -.486E+02 0.232E+02 -.418E+00 0.280E+01 -.148E+01 -.824E-04 -.115E-03 0.147E-03
0.439E+02 0.175E+02 0.260E+02 -.465E+02 -.176E+02 -.278E+02 0.257E+01 0.461E-01 0.184E+01 -.137E-03 -.621E-04 0.107E-03
-.292E+02 0.290E+02 0.349E+02 0.305E+02 -.308E+02 -.372E+02 -.125E+01 0.176E+01 0.237E+01 0.146E-03 -.151E-03 -.106E-03
-.434E+02 0.714E+00 -.276E+02 0.455E+02 -.187E+00 0.299E+02 -.206E+01 -.536E+00 -.229E+01 0.178E-03 -.267E-04 0.147E-03
0.484E+02 0.183E+00 -.186E+02 -.516E+02 -.556E+00 0.190E+02 0.317E+01 0.370E+00 -.371E+00 -.856E-04 -.129E-04 0.116E-04
-.997E+01 -.193E+02 -.445E+02 0.114E+02 0.204E+02 0.471E+02 -.145E+01 -.107E+01 -.259E+01 0.362E-04 0.488E-04 0.617E-04
0.237E+02 -.292E+02 0.212E+02 -.263E+02 0.306E+02 -.221E+02 0.267E+01 -.138E+01 0.958E+00 -.460E-04 0.155E-03 -.225E-04
-.308E+02 -.186E+02 0.276E+02 0.331E+02 0.192E+02 -.297E+02 -.233E+01 -.579E+00 0.202E+01 0.550E-04 0.117E-03 -.810E-04
-.203E+02 -.280E+02 -.253E+02 0.211E+02 0.291E+02 0.280E+02 -.848E+00 -.110E+01 -.271E+01 0.978E-05 0.149E-03 0.115E-03
-.666E+02 -.622E+02 0.103E+02 0.734E+02 0.660E+02 -.116E+02 -.700E+01 -.391E+01 0.136E+01 -.609E-03 -.180E-03 0.134E-03
-----------------------------------------------------------------------------------------------
-.316E+02 -.131E+02 -.176E+02 0.000E+00 -.142E-13 -.391E-13 0.316E+02 0.131E+02 0.176E+02 0.317E-03 0.917E-03 0.287E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.56721 2.66637 4.88570 0.055616 0.032294 -0.047549
5.33758 4.93124 3.65494 0.029748 0.045646 0.002164
3.10880 3.56312 6.99129 0.024897 0.126152 0.058638
2.55638 6.09471 6.08006 0.260335 0.224352 -0.113934
3.26246 2.40641 5.83939 -0.032144 -0.075470 -0.035195
5.83785 3.49739 4.27698 -0.006811 -0.059188 0.049075
2.42393 5.02675 7.33093 -0.016683 -0.136472 0.046239
5.63315 6.55151 3.56554 -0.020398 -0.074226 -0.013929
3.45903 1.10471 6.52729 0.013163 -0.011610 0.024429
2.05022 2.38709 4.97599 -0.019590 0.005720 -0.026455
6.42031 2.68164 3.18123 0.005228 -0.007610 0.005298
6.82087 3.76039 5.36906 0.000094 -0.009441 -0.012569
0.96216 4.85112 7.50700 -0.035991 -0.003201 0.039182
3.11006 5.53564 8.55088 -0.006511 -0.016726 0.000539
4.37652 7.21141 3.11875 -0.006638 0.044621 -0.011218
6.73838 6.82597 2.60626 0.012750 0.024967 -0.038577
6.02646 7.08300 4.90880 -0.038471 -0.008990 0.029406
3.40950 6.54671 5.94048 -0.218593 -0.100818 0.044458
-----------------------------------------------------------------------------------
total drift: 0.006294 0.006440 0.003414
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4030755409 eV
energy without entropy= -90.4218252755 energy(sigma->0) = -90.40932545
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.985 0.004 4.222
2 1.235 2.973 0.005 4.212
3 1.237 2.971 0.005 4.213
4 1.246 2.942 0.010 4.198
5 0.671 0.960 0.311 1.941
6 0.669 0.959 0.311 1.939
7 0.676 0.962 0.299 1.938
8 0.687 0.981 0.203 1.871
9 0.153 0.001 0.000 0.153
10 0.152 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 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
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): 157.834
User time (sec): 156.958
System time (sec): 0.876
Elapsed time (sec): 157.934
Maximum memory used (kb): 892476.
Average memory used (kb): N/A
Minor page faults: 176836
Major page faults: 0
Voluntary context switches: 3159