./iterations/neb0_image07_iter247_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 08:02:12
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 0.476 0.221 0.499- 6 1.64 5 1.64
2 0.590 0.456 0.428- 8 1.64 6 1.64
3 0.312 0.351 0.670- 5 1.64 7 1.64
4 0.351 0.558 0.501- 7 1.65 8 1.65
5 0.336 0.213 0.584- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.615 0.296 0.455- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.291 0.512 0.647- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.497 0.590 0.431- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.342 0.101 0.680- 5 1.48
10 0.225 0.195 0.486- 5 1.49
11 0.660 0.233 0.328- 6 1.48
12 0.717 0.285 0.562- 6 1.49
13 0.147 0.546 0.647- 7 1.48
14 0.365 0.580 0.757- 7 1.49
15 0.339 0.928 0.502- 18 0.75
16 0.471 0.635 0.292- 8 1.49
17 0.565 0.695 0.513- 8 1.49
18 0.311 0.876 0.549- 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)
0.476377630 0.221423970 0.499222570
0.590234790 0.455972550 0.427891730
0.312410090 0.350802930 0.670350980
0.350864280 0.557580900 0.500614650
0.335710470 0.213432220 0.583682090
0.614891700 0.296117540 0.454676610
0.291126510 0.512071680 0.647358080
0.496929310 0.590385960 0.431157180
0.342245790 0.101449920 0.680006860
0.224919980 0.195307680 0.486215930
0.659777400 0.232911470 0.328262610
0.717325630 0.284613510 0.562070060
0.146854950 0.546259600 0.646622850
0.364839410 0.579829600 0.757345360
0.339021060 0.928226610 0.502432070
0.471020190 0.635162640 0.291834970
0.564655660 0.694983570 0.512551810
0.310881020 0.875985480 0.548761300
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)
0.47637763 0.22142397 0.49922257
0.59023479 0.45597255 0.42789173
0.31241009 0.35080293 0.67035098
0.35086428 0.55758090 0.50061465
0.33571047 0.21343222 0.58368209
0.61489170 0.29611754 0.45467661
0.29112651 0.51207168 0.64735808
0.49692931 0.59038596 0.43115718
0.34224579 0.10144992 0.68000686
0.22491998 0.19530768 0.48621593
0.65977740 0.23291147 0.32826261
0.71732563 0.28461351 0.56207006
0.14685495 0.54625960 0.64662285
0.36483941 0.57982960 0.75734536
0.33902106 0.92822661 0.50243207
0.47102019 0.63516264 0.29183497
0.56465566 0.69498357 0.51255181
0.31088102 0.87598548 0.54876130
position of ions in cartesian coordinates (Angst):
4.76377630 2.21423970 4.99222570
5.90234790 4.55972550 4.27891730
3.12410090 3.50802930 6.70350980
3.50864280 5.57580900 5.00614650
3.35710470 2.13432220 5.83682090
6.14891700 2.96117540 4.54676610
2.91126510 5.12071680 6.47358080
4.96929310 5.90385960 4.31157180
3.42245790 1.01449920 6.80006860
2.24919980 1.95307680 4.86215930
6.59777400 2.32911470 3.28262610
7.17325630 2.84613510 5.62070060
1.46854950 5.46259600 6.46622850
3.64839410 5.79829600 7.57345360
3.39021060 9.28226610 5.02432070
4.71020190 6.35162640 2.91834970
5.64655660 6.94983570 5.12551810
3.10881020 8.75985480 5.48761300
--------------------------------------------------------------------------------------------------------
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 1351
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3721354E+03 (-0.1432826E+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 = 1100.24393348
-Hartree energ DENC = -2890.45402275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19519978
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00124524
eigenvalues EBANDS = -270.57324280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.13544047 eV
energy without entropy = 372.13668571 energy(sigma->0) = 372.13585555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3682079E+03 (-0.3563893E+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 = 1100.24393348
-Hartree energ DENC = -2890.45402275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19519978
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00831605
eigenvalues EBANDS = -638.79071059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.92753396 eV
energy without entropy = 3.91921791 energy(sigma->0) = 3.92476195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1005093E+03 (-0.1001735E+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 = 1100.24393348
-Hartree energ DENC = -2890.45402275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19519978
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01468020
eigenvalues EBANDS = -739.30636878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.58176007 eV
energy without entropy = -96.59644028 energy(sigma->0) = -96.58665347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4603648E+01 (-0.4592337E+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 = 1100.24393348
-Hartree energ DENC = -2890.45402275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19519978
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01744855
eigenvalues EBANDS = -743.91278489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18540783 eV
energy without entropy = -101.20285638 energy(sigma->0) = -101.19122402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9185180E-01 (-0.9179508E-01)
number of electron 50.0000171 magnetization
augmentation part 2.6995978 magnetization
Broyden mixing:
rms(total) = 0.22769E+01 rms(broyden)= 0.22760E+01
rms(prec ) = 0.27786E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.24393348
-Hartree energ DENC = -2890.45402275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19519978
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01719072
eigenvalues EBANDS = -744.00437886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27725963 eV
energy without entropy = -101.29445036 energy(sigma->0) = -101.28298987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8663165E+01 (-0.3078468E+01)
number of electron 50.0000144 magnetization
augmentation part 2.1319977 magnetization
Broyden mixing:
rms(total) = 0.11920E+01 rms(broyden)= 0.11916E+01
rms(prec ) = 0.13240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1950
1.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.24393348
-Hartree energ DENC = -2992.36735215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.02253502
PAW double counting = 3168.00358796 -3106.39922706
entropy T*S EENTRO = 0.01829390
eigenvalues EBANDS = -638.77101711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.61409477 eV
energy without entropy = -92.63238867 energy(sigma->0) = -92.62019274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8628867E+00 (-0.1728103E+00)
number of electron 50.0000140 magnetization
augmentation part 2.0454411 magnetization
Broyden mixing:
rms(total) = 0.48071E+00 rms(broyden)= 0.48064E+00
rms(prec ) = 0.58418E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2811
1.1147 1.4475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.24393348
-Hartree energ DENC = -3019.09977804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21158496
PAW double counting = 4904.24103909 -4842.76771601
entropy T*S EENTRO = 0.01643004
eigenvalues EBANDS = -613.23185278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.75120808 eV
energy without entropy = -91.76763811 energy(sigma->0) = -91.75668475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3756066E+00 (-0.5413855E-01)
number of electron 50.0000142 magnetization
augmentation part 2.0649654 magnetization
Broyden mixing:
rms(total) = 0.16196E+00 rms(broyden)= 0.16195E+00
rms(prec ) = 0.22099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
2.1951 1.1128 1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.24393348
-Hartree energ DENC = -3034.75700705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50965314
PAW double counting = 5687.38409610 -5625.92347027
entropy T*S EENTRO = 0.01463852
eigenvalues EBANDS = -598.48259662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.37560151 eV
energy without entropy = -91.39024003 energy(sigma->0) = -91.38048102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8164685E-01 (-0.1311253E-01)
number of electron 50.0000142 magnetization
augmentation part 2.0667104 magnetization
Broyden mixing:
rms(total) = 0.42096E-01 rms(broyden)= 0.42075E-01
rms(prec ) = 0.85134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5738
2.4305 1.0961 1.0961 1.6726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.24393348
-Hartree energ DENC = -3050.50788920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50765171
PAW double counting = 5990.77224821 -5929.36645560
entropy T*S EENTRO = 0.01428574
eigenvalues EBANDS = -583.59288019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29395466 eV
energy without entropy = -91.30824040 energy(sigma->0) = -91.29871657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) : 0.9065942E-02 (-0.4091139E-02)
number of electron 50.0000141 magnetization
augmentation part 2.0567020 magnetization
Broyden mixing:
rms(total) = 0.29069E-01 rms(broyden)= 0.29059E-01
rms(prec ) = 0.52639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6530
2.4897 2.4897 0.9574 1.1642 1.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.24393348
-Hartree energ DENC = -3060.17716714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88355500
PAW double counting = 6003.39329886 -5942.00063259
entropy T*S EENTRO = 0.01476772
eigenvalues EBANDS = -574.27779524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28488872 eV
energy without entropy = -91.29965643 energy(sigma->0) = -91.28981129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4358105E-02 (-0.1207303E-02)
number of electron 50.0000141 magnetization
augmentation part 2.0636079 magnetization
Broyden mixing:
rms(total) = 0.14389E-01 rms(broyden)= 0.14381E-01
rms(prec ) = 0.29897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6418
2.7740 1.8863 1.8863 0.9651 1.1695 1.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.24393348
-Hartree energ DENC = -3061.79939743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80650117
PAW double counting = 5923.58603564 -5862.14740902
entropy T*S EENTRO = 0.01493944
eigenvalues EBANDS = -572.62900129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28924682 eV
energy without entropy = -91.30418626 energy(sigma->0) = -91.29422663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3066470E-02 (-0.2757785E-03)
number of electron 50.0000141 magnetization
augmentation part 2.0625615 magnetization
Broyden mixing:
rms(total) = 0.85800E-02 rms(broyden)= 0.85791E-02
rms(prec ) = 0.17902E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7905
3.6543 2.5278 2.0762 1.1499 1.1499 0.9621 1.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.24393348
-Hartree energ DENC = -3064.83610281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91495962
PAW double counting = 5947.45366793 -5886.01634875
entropy T*S EENTRO = 0.01479025
eigenvalues EBANDS = -569.70236420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29231329 eV
energy without entropy = -91.30710354 energy(sigma->0) = -91.29724337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3652732E-02 (-0.1334349E-03)
number of electron 50.0000141 magnetization
augmentation part 2.0619018 magnetization
Broyden mixing:
rms(total) = 0.54519E-02 rms(broyden)= 0.54503E-02
rms(prec ) = 0.98363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7453
3.6955 2.3352 2.2327 0.9377 1.1619 1.1619 1.2189 1.2189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.24393348
-Hartree energ DENC = -3066.37773127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91638198
PAW double counting = 5938.38301059 -5876.94062696
entropy T*S EENTRO = 0.01482275
eigenvalues EBANDS = -568.17090778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29596602 eV
energy without entropy = -91.31078877 energy(sigma->0) = -91.30090694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 738
total energy-change (2. order) :-0.3529305E-02 (-0.1158208E-03)
number of electron 50.0000141 magnetization
augmentation part 2.0626214 magnetization
Broyden mixing:
rms(total) = 0.55471E-02 rms(broyden)= 0.55447E-02
rms(prec ) = 0.81042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8470
5.1158 2.5395 2.3733 1.1216 1.1216 0.8977 1.1908 1.1908 1.0718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.24393348
-Hartree energ DENC = -3066.79716406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91442791
PAW double counting = 5942.87245480 -5881.43135193
entropy T*S EENTRO = 0.01513667
eigenvalues EBANDS = -567.75208340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29949533 eV
energy without entropy = -91.31463200 energy(sigma->0) = -91.30454088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1184493E-02 (-0.4303042E-04)
number of electron 50.0000141 magnetization
augmentation part 2.0613609 magnetization
Broyden mixing:
rms(total) = 0.40282E-02 rms(broyden)= 0.40270E-02
rms(prec ) = 0.56915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8587
5.7870 2.7462 2.1397 2.0006 1.1409 1.1409 0.9516 0.9516 0.8643 0.8643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.24393348
-Hartree energ DENC = -3067.18305248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92616423
PAW double counting = 5948.51654630 -5887.07890526
entropy T*S EENTRO = 0.01506514
eigenvalues EBANDS = -567.37558243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30067982 eV
energy without entropy = -91.31574496 energy(sigma->0) = -91.30570154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9462291E-03 (-0.2065987E-04)
number of electron 50.0000141 magnetization
augmentation part 2.0614244 magnetization
Broyden mixing:
rms(total) = 0.15127E-02 rms(broyden)= 0.15111E-02
rms(prec ) = 0.26145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9929
6.8302 3.1518 2.5487 1.9719 1.1728 1.1728 1.1990 0.9981 0.9326 0.9722
0.9722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.24393348
-Hartree energ DENC = -3067.14142121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91835317
PAW double counting = 5945.42487576 -5883.98635877
entropy T*S EENTRO = 0.01499610
eigenvalues EBANDS = -567.41115578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30162605 eV
energy without entropy = -91.31662215 energy(sigma->0) = -91.30662475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.9309107E-03 (-0.1639714E-04)
number of electron 50.0000141 magnetization
augmentation part 2.0617619 magnetization
Broyden mixing:
rms(total) = 0.16943E-02 rms(broyden)= 0.16932E-02
rms(prec ) = 0.22339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0083
7.1687 3.4499 2.6026 2.1244 1.6765 0.9837 0.9837 1.1484 1.1484 0.9599
0.9599 0.8939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.24393348
-Hartree energ DENC = -3067.10386547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91564158
PAW double counting = 5944.56210949 -5883.12251128
entropy T*S EENTRO = 0.01493290
eigenvalues EBANDS = -567.44794885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30255696 eV
energy without entropy = -91.31748986 energy(sigma->0) = -91.30753459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2642397E-03 (-0.3074583E-05)
number of electron 50.0000141 magnetization
augmentation part 2.0616412 magnetization
Broyden mixing:
rms(total) = 0.81105E-03 rms(broyden)= 0.81094E-03
rms(prec ) = 0.10341E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0224
7.2925 3.9227 2.5341 2.5341 1.7879 1.0364 1.0364 1.1402 1.1402 1.0491
1.0491 0.9330 0.8350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.24393348
-Hartree energ DENC = -3067.07777555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91427689
PAW double counting = 5943.78168384 -5882.34186283
entropy T*S EENTRO = 0.01497757
eigenvalues EBANDS = -567.47320579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30282120 eV
energy without entropy = -91.31779877 energy(sigma->0) = -91.30781372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1048067E-03 (-0.2835698E-05)
number of electron 50.0000141 magnetization
augmentation part 2.0615755 magnetization
Broyden mixing:
rms(total) = 0.41155E-03 rms(broyden)= 0.41070E-03
rms(prec ) = 0.53661E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0006
7.5286 4.2721 2.5458 2.5458 1.8250 1.0452 1.0452 1.1487 1.1487 1.2773
0.9319 0.9319 0.8610 0.9013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.24393348
-Hartree energ DENC = -3067.06003723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91336229
PAW double counting = 5943.47720261 -5882.03719770
entropy T*S EENTRO = 0.01499634
eigenvalues EBANDS = -567.49033699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30292601 eV
energy without entropy = -91.31792234 energy(sigma->0) = -91.30792479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2985114E-04 (-0.2016085E-06)
number of electron 50.0000141 magnetization
augmentation part 2.0615722 magnetization
Broyden mixing:
rms(total) = 0.22280E-03 rms(broyden)= 0.22277E-03
rms(prec ) = 0.30779E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0159
7.7708 4.6037 2.6296 2.6078 1.9387 1.0492 1.0492 1.4220 1.1391 1.1391
1.0349 1.0349 1.0083 0.9547 0.8567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.24393348
-Hartree energ DENC = -3067.06088325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91360123
PAW double counting = 5943.87051466 -5882.43066155
entropy T*S EENTRO = 0.01498688
eigenvalues EBANDS = -567.48959850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30295586 eV
energy without entropy = -91.31794274 energy(sigma->0) = -91.30795149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.2089291E-04 (-0.2460553E-06)
number of electron 50.0000141 magnetization
augmentation part 2.0615728 magnetization
Broyden mixing:
rms(total) = 0.72576E-04 rms(broyden)= 0.72357E-04
rms(prec ) = 0.11454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0535
7.9359 4.9311 2.9521 2.5990 2.0314 1.7691 1.0533 1.0533 1.3836 1.1429
1.1429 1.1240 0.9750 0.9750 0.9253 0.8619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.24393348
-Hartree energ DENC = -3067.06470710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91389865
PAW double counting = 5944.03171227 -5882.59196768
entropy T*S EENTRO = 0.01498063
eigenvalues EBANDS = -567.48597820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30297675 eV
energy without entropy = -91.31795738 energy(sigma->0) = -91.30797030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.8489083E-05 (-0.1021696E-06)
number of electron 50.0000141 magnetization
augmentation part 2.0615728 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.24393348
-Hartree energ DENC = -3067.06640627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91400985
PAW double counting = 5944.09484393 -5882.65519137
entropy T*S EENTRO = 0.01498056
eigenvalues EBANDS = -567.48430662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30298524 eV
energy without entropy = -91.31796580 energy(sigma->0) = -91.30797876
--------------------------------------------------------------------------------------------------------
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 -79.7339 2 -79.7357 3 -79.7142 4 -79.7154 5 -93.1099
6 -93.1406 7 -93.1386 8 -93.1484 9 -39.6684 10 -39.6580
11 -39.6557 12 -39.6495 13 -39.7378 14 -39.7071 15 -40.5480
16 -39.7071 17 -39.6736 18 -40.5339
E-fermi : -5.7144 XC(G=0): -2.5788 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3570 2.00000
2 -23.8303 2.00000
3 -23.8004 2.00000
4 -23.2616 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
13.689 -16.773 -0.032 -0.019 -0.000 0.040 0.024 0.000
-16.773 20.583 0.041 0.025 0.000 -0.052 -0.031 -0.000
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-0.019 0.025 0.013 -10.256 0.062 -0.018 12.670 -0.083
-0.000 0.000 -0.040 0.062 -10.361 0.053 -0.083 12.811
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0.000 -0.000 0.053 -0.083 12.811 -0.071 0.111 -15.760
total augmentation occupancy for first ion, spin component: 1
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0.000 -0.000 0.054 -0.084 0.426 0.015 -0.024 0.081
------------------------ 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 308.70225 1198.45001 -406.91040 -90.09624 -149.63139 -678.93009
Hartree 967.89807 1657.85031 441.31560 -64.07628 -94.72215 -442.30079
E(xc) -204.60143 -204.13270 -204.97064 0.00211 -0.18828 -0.60262
Local -1852.29696 -3415.86964 -625.29465 153.93692 236.56427 1098.21177
n-local 14.86442 14.73067 15.52024 -0.39468 0.58828 1.02480
augment 7.48466 6.98231 7.96759 0.06770 0.17859 0.68531
Kinetic 747.84083 732.78690 762.02488 0.43272 7.48544 21.62365
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5751040 -1.6691014 -2.8143148 -0.1277524 0.2747646 -0.2879651
in kB -4.1257732 -2.6741964 -4.5090313 -0.2046819 0.4402217 -0.4613712
external PRESSURE = -3.7696670 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
-----------------------------------------------------------------------------------------------
-.395E+02 0.179E+03 0.552E+02 0.394E+02 -.192E+03 -.631E+02 -.296E-02 0.131E+02 0.803E+01 0.339E-04 -.314E-03 -.101E-03
-.179E+03 -.616E+02 0.976E+02 0.192E+03 0.662E+02 -.104E+03 -.135E+02 -.463E+01 0.587E+01 0.101E-03 0.946E-04 -.145E-03
0.948E+02 0.487E+02 -.200E+03 -.948E+02 -.534E+02 0.222E+03 -.713E-01 0.475E+01 -.214E+02 -.168E-03 0.181E-04 0.187E-03
0.129E+03 -.131E+03 0.811E+02 -.146E+03 0.133E+03 -.961E+02 0.167E+02 -.263E+01 0.150E+02 -.490E-04 0.171E-03 0.803E-05
0.104E+03 0.146E+03 -.224E+02 -.107E+03 -.149E+03 0.228E+02 0.261E+01 0.248E+01 -.430E+00 0.230E-04 -.269E-04 0.631E-04
-.167E+03 0.863E+02 0.392E+02 0.170E+03 -.879E+02 -.396E+02 -.295E+01 0.168E+01 0.362E+00 -.822E-04 0.839E-04 -.450E-04
0.103E+03 -.106E+03 -.125E+03 -.104E+03 0.108E+03 0.127E+03 0.105E+01 -.201E+01 -.201E+01 -.144E-04 -.290E-05 0.145E-03
-.568E+02 -.158E+03 0.833E+02 0.574E+02 0.161E+03 -.840E+02 -.729E+00 -.302E+01 0.701E+00 0.816E-04 -.299E-04 -.384E-04
0.677E+01 0.393E+02 -.342E+02 -.659E+01 -.418E+02 0.364E+02 -.136E+00 0.247E+01 -.212E+01 -.734E-05 -.490E-04 0.188E-04
0.436E+02 0.199E+02 0.275E+02 -.460E+02 -.203E+02 -.296E+02 0.237E+01 0.392E+00 0.208E+01 -.963E-05 -.133E-04 0.277E-05
-.273E+02 0.253E+02 0.418E+02 0.283E+02 -.267E+02 -.446E+02 -.963E+00 0.137E+01 0.275E+01 0.305E-05 -.187E-04 -.370E-04
-.443E+02 0.120E+02 -.279E+02 0.464E+02 -.123E+02 0.302E+02 -.219E+01 0.230E+00 -.228E+01 0.168E-04 0.473E-05 0.205E-04
0.498E+02 -.184E+02 -.115E+02 -.530E+02 0.191E+02 0.115E+02 0.313E+01 -.751E+00 0.283E-01 0.227E-05 0.175E-05 0.394E-04
-.104E+02 -.285E+02 -.466E+02 0.119E+02 0.300E+02 0.489E+02 -.157E+01 -.143E+01 -.236E+01 -.524E-05 0.339E-04 0.441E-04
-.125E+00 -.706E+01 0.165E+02 0.198E+01 0.104E+02 -.196E+02 -.188E+01 -.346E+01 0.309E+01 0.203E-04 -.250E-04 0.330E-04
0.227E+01 -.253E+02 0.489E+02 -.283E+01 0.263E+02 -.519E+02 0.564E+00 -.963E+00 0.301E+01 0.145E-04 0.287E-04 -.329E-04
-.289E+02 -.408E+02 -.155E+02 0.304E+02 0.430E+02 0.172E+02 -.143E+01 -.224E+01 -.174E+01 -.253E-04 0.316E-04 -.774E-05
0.164E+02 0.102E+02 -.136E+02 -.183E+02 -.137E+02 0.166E+02 0.188E+01 0.348E+01 -.310E+01 0.443E-04 0.233E-04 0.449E-05
-----------------------------------------------------------------------------------------------
-.285E+01 -.876E+01 -.546E+01 -.355E-14 0.249E-13 -.355E-13 0.281E+01 0.877E+01 0.547E+01 -.205E-04 0.115E-04 0.159E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.76378 2.21424 4.99223 -0.100919 -0.127427 0.080086
5.90235 4.55973 4.27892 0.055490 0.040199 -0.025752
3.12410 3.50803 6.70351 -0.084182 0.079376 0.038298
3.50864 5.57581 5.00615 0.028891 0.033919 0.024119
3.35710 2.13432 5.83682 0.055005 -0.040455 -0.027046
6.14892 2.96118 4.54677 0.082427 0.037974 -0.052256
2.91127 5.12072 6.47358 0.005821 0.076500 0.004916
4.96929 5.90386 4.31157 -0.127377 0.063871 0.008034
3.42246 1.01450 6.80007 0.044590 -0.004970 0.083801
2.24920 1.95308 4.86216 -0.020507 -0.015858 -0.047378
6.59777 2.32911 3.28263 0.046325 -0.012187 -0.043516
7.17326 2.84614 5.62070 -0.019444 -0.053368 0.022698
1.46855 5.46260 6.46623 -0.061990 -0.031045 0.028887
3.64839 5.79830 7.57345 0.002595 0.075514 0.002649
3.39021 9.28227 5.02432 -0.025907 -0.130796 -0.002595
4.71020 6.35163 2.91835 0.008903 -0.003217 0.018980
5.64656 6.94984 5.12552 0.086024 -0.013620 -0.031442
3.10881 8.75985 5.48761 0.024255 0.025589 -0.082483
-----------------------------------------------------------------------------------
total drift: -0.037028 0.006560 0.012854
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3029852410 eV
energy without entropy= -91.3179657964 energy(sigma->0) = -91.30797876
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.982 0.004 4.220
2 1.233 2.983 0.005 4.221
3 1.239 2.972 0.005 4.216
4 1.239 2.964 0.005 4.209
5 0.674 0.960 0.309 1.943
6 0.671 0.958 0.313 1.942
7 0.675 0.961 0.305 1.941
8 0.673 0.957 0.306 1.937
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 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 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.75 1.25 26.17
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): 156.959
User time (sec): 156.100
System time (sec): 0.860
Elapsed time (sec): 157.170
Maximum memory used (kb): 894312.
Average memory used (kb): N/A
Minor page faults: 173593
Major page faults: 0
Voluntary context switches: 3271