./iterations/neb0_image07_iter179_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:50:20
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 0.472 0.239 0.494- 5 1.64 6 1.64
2 0.599 0.464 0.420- 8 1.64 6 1.65
3 0.304 0.348 0.682- 7 1.64 5 1.66
4 0.353 0.543 0.505- 8 1.64 7 1.66
5 0.333 0.222 0.579- 9 1.48 10 1.49 1 1.64 3 1.66
6 0.616 0.303 0.451- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.291 0.510 0.655- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.495 0.590 0.437- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.346 0.100 0.663- 5 1.48
10 0.222 0.213 0.479- 5 1.49
11 0.665 0.236 0.328- 6 1.49
12 0.713 0.284 0.563- 6 1.49
13 0.148 0.549 0.656- 7 1.49
14 0.369 0.584 0.757- 7 1.49
15 0.347 0.904 0.498- 18 0.75
16 0.461 0.646 0.304- 8 1.48
17 0.560 0.691 0.526- 8 1.49
18 0.317 0.845 0.533- 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)
0.471558370 0.239451510 0.494227400
0.599212130 0.464138310 0.419509870
0.304277410 0.348277100 0.682137510
0.353335890 0.543424460 0.505183390
0.332553450 0.221700410 0.579126370
0.616407910 0.303345640 0.451204010
0.290812750 0.509795630 0.654753250
0.495468230 0.590375180 0.437289620
0.345524780 0.100253730 0.662872680
0.221953900 0.212573200 0.479200390
0.664678710 0.236457790 0.327695540
0.712505500 0.283507760 0.563153480
0.147539600 0.549152720 0.656342880
0.368926490 0.583994290 0.757482660
0.346898960 0.904286070 0.497637900
0.461494170 0.645634790 0.303711480
0.559527350 0.691362030 0.526128400
0.317410380 0.844787190 0.533401000
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)
0.47155837 0.23945151 0.49422740
0.59921213 0.46413831 0.41950987
0.30427741 0.34827710 0.68213751
0.35333589 0.54342446 0.50518339
0.33255345 0.22170041 0.57912637
0.61640791 0.30334564 0.45120401
0.29081275 0.50979563 0.65475325
0.49546823 0.59037518 0.43728962
0.34552478 0.10025373 0.66287268
0.22195390 0.21257320 0.47920039
0.66467871 0.23645779 0.32769554
0.71250550 0.28350776 0.56315348
0.14753960 0.54915272 0.65634288
0.36892649 0.58399429 0.75748266
0.34689896 0.90428607 0.49763790
0.46149417 0.64563479 0.30371148
0.55952735 0.69136203 0.52612840
0.31741038 0.84478719 0.53340100
position of ions in cartesian coordinates (Angst):
4.71558370 2.39451510 4.94227400
5.99212130 4.64138310 4.19509870
3.04277410 3.48277100 6.82137510
3.53335890 5.43424460 5.05183390
3.32553450 2.21700410 5.79126370
6.16407910 3.03345640 4.51204010
2.90812750 5.09795630 6.54753250
4.95468230 5.90375180 4.37289620
3.45524780 1.00253730 6.62872680
2.21953900 2.12573200 4.79200390
6.64678710 2.36457790 3.27695540
7.12505500 2.83507760 5.63153480
1.47539600 5.49152720 6.56342880
3.68926490 5.83994290 7.57482660
3.46898960 9.04286070 4.97637900
4.61494170 6.45634790 3.03711480
5.59527350 6.91362030 5.26128400
3.17410380 8.44787190 5.33401000
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1336
Maximum index for augmentation-charges 4059 (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) : 0.3711923E+03 (-0.1432216E+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 = 1108.26776977
-Hartree energ DENC = -2899.87139535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16888486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00049376
eigenvalues EBANDS = -270.09824320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.19232784 eV
energy without entropy = 371.19183407 energy(sigma->0) = 371.19216325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3679536E+03 (-0.3552959E+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 = 1108.26776977
-Hartree energ DENC = -2899.87139535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16888486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00792460
eigenvalues EBANDS = -638.05924706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.23875482 eV
energy without entropy = 3.23083022 energy(sigma->0) = 3.23611329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9951462E+02 (-0.9919109E+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 = 1108.26776977
-Hartree energ DENC = -2899.87139535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16888486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01513317
eigenvalues EBANDS = -737.58108059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.27587015 eV
energy without entropy = -96.29100332 energy(sigma->0) = -96.28091454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4753082E+01 (-0.4741515E+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 = 1108.26776977
-Hartree energ DENC = -2899.87139535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16888486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01952733
eigenvalues EBANDS = -742.33855662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.02895202 eV
energy without entropy = -101.04847935 energy(sigma->0) = -101.03546113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9872405E-01 (-0.9866005E-01)
number of electron 49.9999957 magnetization
augmentation part 2.6884505 magnetization
Broyden mixing:
rms(total) = 0.22604E+01 rms(broyden)= 0.22595E+01
rms(prec ) = 0.27611E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.26776977
-Hartree energ DENC = -2899.87139535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16888486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01922908
eigenvalues EBANDS = -742.43698243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.12767607 eV
energy without entropy = -101.14690516 energy(sigma->0) = -101.13408577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8571583E+01 (-0.3047180E+01)
number of electron 49.9999962 magnetization
augmentation part 2.1226280 magnetization
Broyden mixing:
rms(total) = 0.11863E+01 rms(broyden)= 0.11860E+01
rms(prec ) = 0.13181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1920
1.1920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.26776977
-Hartree energ DENC = -3000.94440758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95780463
PAW double counting = 3148.55282902 -3086.92401032
entropy T*S EENTRO = 0.02158354
eigenvalues EBANDS = -638.12281344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55609320 eV
energy without entropy = -92.57767673 energy(sigma->0) = -92.56328771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8489410E+00 (-0.1722671E+00)
number of electron 49.9999962 magnetization
augmentation part 2.0363484 magnetization
Broyden mixing:
rms(total) = 0.47844E+00 rms(broyden)= 0.47837E+00
rms(prec ) = 0.58179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
1.1146 1.4389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.26776977
-Hartree energ DENC = -3027.36674389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.12262726
PAW double counting = 4857.37896918 -4795.87162171
entropy T*S EENTRO = 0.01874766
eigenvalues EBANDS = -612.89205166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70715220 eV
energy without entropy = -91.72589986 energy(sigma->0) = -91.71340142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3696234E+00 (-0.5283681E-01)
number of electron 49.9999963 magnetization
augmentation part 2.0558144 magnetization
Broyden mixing:
rms(total) = 0.16327E+00 rms(broyden)= 0.16326E+00
rms(prec ) = 0.22199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
2.1994 1.1125 1.1125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.26776977
-Hartree energ DENC = -3042.81624380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40241832
PAW double counting = 5618.61639868 -5557.11799167
entropy T*S EENTRO = 0.01613714
eigenvalues EBANDS = -598.34116847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33752883 eV
energy without entropy = -91.35366597 energy(sigma->0) = -91.34290788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8111213E-01 (-0.1309995E-01)
number of electron 49.9999963 magnetization
augmentation part 2.0581584 magnetization
Broyden mixing:
rms(total) = 0.41980E-01 rms(broyden)= 0.41959E-01
rms(prec ) = 0.84585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5725
2.4309 1.0991 1.0991 1.6608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.26776977
-Hartree energ DENC = -3058.55741024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39983124
PAW double counting = 5919.23581144 -5857.79132781
entropy T*S EENTRO = 0.01567701
eigenvalues EBANDS = -583.46191932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25641671 eV
energy without entropy = -91.27209371 energy(sigma->0) = -91.26164237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8395801E-02 (-0.4216967E-02)
number of electron 49.9999963 magnetization
augmentation part 2.0477304 magnetization
Broyden mixing:
rms(total) = 0.29503E-01 rms(broyden)= 0.29492E-01
rms(prec ) = 0.52619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6528
2.4881 2.4881 0.9561 1.1657 1.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.26776977
-Hartree energ DENC = -3068.20916724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77651728
PAW double counting = 5933.66656778 -5872.23633119
entropy T*S EENTRO = 0.01627631
eigenvalues EBANDS = -574.16480481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24802090 eV
energy without entropy = -91.26429722 energy(sigma->0) = -91.25344634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4199414E-02 (-0.1156032E-02)
number of electron 49.9999963 magnetization
augmentation part 2.0543847 magnetization
Broyden mixing:
rms(total) = 0.13602E-01 rms(broyden)= 0.13594E-01
rms(prec ) = 0.29330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6435
2.7786 1.8857 1.8857 0.9631 1.1739 1.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.26776977
-Hartree energ DENC = -3069.70372459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69708914
PAW double counting = 5855.65022382 -5794.17472910
entropy T*S EENTRO = 0.01643252
eigenvalues EBANDS = -572.64043307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25222032 eV
energy without entropy = -91.26865283 energy(sigma->0) = -91.25769782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3006657E-02 (-0.2734613E-03)
number of electron 49.9999963 magnetization
augmentation part 2.0540227 magnetization
Broyden mixing:
rms(total) = 0.92325E-02 rms(broyden)= 0.92316E-02
rms(prec ) = 0.18276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7673
3.5365 2.5308 2.0350 1.1521 1.1521 0.9824 0.9824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.26776977
-Hartree energ DENC = -3072.68969685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80132335
PAW double counting = 5875.95293176 -5814.47678571
entropy T*S EENTRO = 0.01635050
eigenvalues EBANDS = -569.76227098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25522698 eV
energy without entropy = -91.27157748 energy(sigma->0) = -91.26067714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3669600E-02 (-0.1158390E-03)
number of electron 49.9999963 magnetization
augmentation part 2.0532580 magnetization
Broyden mixing:
rms(total) = 0.52653E-02 rms(broyden)= 0.52640E-02
rms(prec ) = 0.97288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7539
3.7781 2.4643 2.1049 0.9326 1.1648 1.1648 1.2109 1.2109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.26776977
-Hartree energ DENC = -3074.21431945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80415645
PAW double counting = 5867.36695670 -5805.88667639
entropy T*S EENTRO = 0.01643030
eigenvalues EBANDS = -568.24836515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25889658 eV
energy without entropy = -91.27532688 energy(sigma->0) = -91.26437334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 754
total energy-change (2. order) :-0.3121412E-02 (-0.7121702E-04)
number of electron 49.9999963 magnetization
augmentation part 2.0532381 magnetization
Broyden mixing:
rms(total) = 0.38460E-02 rms(broyden)= 0.38437E-02
rms(prec ) = 0.64458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8508
5.0683 2.5539 2.3794 0.9148 1.0809 1.2094 1.2094 1.1208 1.1208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.26776977
-Hartree energ DENC = -3074.72946135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80790627
PAW double counting = 5873.79364460 -5812.31499611
entropy T*S EENTRO = 0.01664607
eigenvalues EBANDS = -567.73867843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26201799 eV
energy without entropy = -91.27866406 energy(sigma->0) = -91.26756668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1374611E-02 (-0.2937023E-04)
number of electron 49.9999963 magnetization
augmentation part 2.0521259 magnetization
Broyden mixing:
rms(total) = 0.34593E-02 rms(broyden)= 0.34582E-02
rms(prec ) = 0.50194E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8564
5.6973 2.7119 2.1834 1.8225 1.1212 1.1212 0.9141 0.9141 1.0391 1.0391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.26776977
-Hartree energ DENC = -3075.11559934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82039746
PAW double counting = 5879.34588254 -5817.87033915
entropy T*S EENTRO = 0.01660706
eigenvalues EBANDS = -567.36326213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26339260 eV
energy without entropy = -91.27999966 energy(sigma->0) = -91.26892829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1164784E-02 (-0.1831759E-04)
number of electron 49.9999963 magnetization
augmentation part 2.0525200 magnetization
Broyden mixing:
rms(total) = 0.14051E-02 rms(broyden)= 0.14040E-02
rms(prec ) = 0.24429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9662
6.6432 3.0556 2.5274 2.0192 1.1661 1.1661 1.1346 0.9350 0.9350 1.0232
1.0232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.26776977
-Hartree energ DENC = -3075.04382204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80970596
PAW double counting = 5874.61304842 -5813.13626755
entropy T*S EENTRO = 0.01656901
eigenvalues EBANDS = -567.42671214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26455738 eV
energy without entropy = -91.28112639 energy(sigma->0) = -91.27008039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.7754487E-03 (-0.8612748E-05)
number of electron 49.9999963 magnetization
augmentation part 2.0530423 magnetization
Broyden mixing:
rms(total) = 0.12223E-02 rms(broyden)= 0.12217E-02
rms(prec ) = 0.16969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0170
7.1026 3.4701 2.4699 2.2777 1.5636 1.0664 1.0664 1.1337 1.1337 0.9246
0.9977 0.9977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.26776977
-Hartree energ DENC = -3075.00404469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80541082
PAW double counting = 5873.29245240 -5811.81473426
entropy T*S EENTRO = 0.01656901
eigenvalues EBANDS = -567.46390709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26533283 eV
energy without entropy = -91.28190184 energy(sigma->0) = -91.27085583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3166200E-03 (-0.3861147E-05)
number of electron 49.9999963 magnetization
augmentation part 2.0528876 magnetization
Broyden mixing:
rms(total) = 0.54631E-03 rms(broyden)= 0.54579E-03
rms(prec ) = 0.75551E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0623
7.3484 4.1903 2.6861 2.4548 1.8264 1.0405 1.0405 1.1474 1.1474 1.0543
1.0543 0.9098 0.9098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.26776977
-Hartree energ DENC = -3074.98497239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80468816
PAW double counting = 5873.50746252 -5812.02983134
entropy T*S EENTRO = 0.01659553
eigenvalues EBANDS = -567.48251289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26564945 eV
energy without entropy = -91.28224498 energy(sigma->0) = -91.27118129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.9829207E-04 (-0.9067514E-06)
number of electron 49.9999963 magnetization
augmentation part 2.0528369 magnetization
Broyden mixing:
rms(total) = 0.41040E-03 rms(broyden)= 0.41035E-03
rms(prec ) = 0.53161E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0278
7.6842 4.3273 2.6875 2.3570 1.9429 1.0697 1.0697 1.1593 1.1593 1.0749
1.0749 0.9827 0.8997 0.8997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.26776977
-Hartree energ DENC = -3074.98157868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80489343
PAW double counting = 5873.69401693 -5812.21633098
entropy T*S EENTRO = 0.01658671
eigenvalues EBANDS = -567.48625611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26574774 eV
energy without entropy = -91.28233445 energy(sigma->0) = -91.27127665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2090311E-04 (-0.4783414E-06)
number of electron 49.9999963 magnetization
augmentation part 2.0527371 magnetization
Broyden mixing:
rms(total) = 0.17990E-03 rms(broyden)= 0.17951E-03
rms(prec ) = 0.26170E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0026
7.7400 4.4652 2.6498 2.3979 1.9449 1.0761 1.0761 1.2578 1.2578 1.1695
1.1695 1.0613 0.9160 0.9288 0.9288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.26776977
-Hartree energ DENC = -3074.99103344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80564805
PAW double counting = 5874.06456668 -5812.58705596
entropy T*S EENTRO = 0.01657688
eigenvalues EBANDS = -567.47739183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26576865 eV
energy without entropy = -91.28234553 energy(sigma->0) = -91.27129427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.2177312E-04 (-0.2586702E-06)
number of electron 49.9999963 magnetization
augmentation part 2.0527717 magnetization
Broyden mixing:
rms(total) = 0.12368E-03 rms(broyden)= 0.12361E-03
rms(prec ) = 0.16774E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0386
7.9469 4.9254 2.8488 2.6843 1.9605 1.9605 1.0761 1.0761 1.1726 1.1726
1.1162 1.1162 0.9313 0.9313 0.9168 0.7822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.26776977
-Hartree energ DENC = -3074.98189798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80513587
PAW double counting = 5873.94298554 -5812.46541025
entropy T*S EENTRO = 0.01657917
eigenvalues EBANDS = -567.48610373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26579042 eV
energy without entropy = -91.28236959 energy(sigma->0) = -91.27131681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.7036761E-05 (-0.1136827E-06)
number of electron 49.9999963 magnetization
augmentation part 2.0527717 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.26776977
-Hartree energ DENC = -3074.98141708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80509886
PAW double counting = 5873.96990358 -5812.49235898
entropy T*S EENTRO = 0.01658058
eigenvalues EBANDS = -567.48652537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26579746 eV
energy without entropy = -91.28237804 energy(sigma->0) = -91.27132432
--------------------------------------------------------------------------------------------------------
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 -79.7293 2 -79.7146 3 -79.7158 4 -79.7556 5 -93.1464
6 -93.1882 7 -93.1892 8 -93.1261 9 -39.6817 10 -39.6324
11 -39.7149 12 -39.6912 13 -39.7740 14 -39.7668 15 -40.5414
16 -39.6800 17 -39.6386 18 -40.5411
E-fermi : -5.7409 XC(G=0): -2.5776 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3717 2.00000
2 -23.8405 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.690 -16.774 -0.022 -0.021 -0.003 0.028 0.026 0.004
-16.774 20.584 0.029 0.026 0.004 -0.036 -0.033 -0.005
-0.022 0.029 -10.244 0.012 -0.039 12.654 -0.016 0.053
-0.021 0.026 0.012 -10.256 0.063 -0.016 12.670 -0.084
-0.003 0.004 -0.039 0.063 -10.364 0.053 -0.084 12.813
0.028 -0.036 12.654 -0.016 0.053 -15.550 0.022 -0.071
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0.004 -0.005 0.053 -0.084 12.813 -0.071 0.113 -15.764
total augmentation occupancy for first ion, spin component: 1
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0.003 0.002 0.054 -0.085 0.431 0.015 -0.024 0.083
------------------------ 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 345.85678 1108.96499 -346.55614 -62.43270 -133.01654 -710.16356
Hartree 994.18563 1592.80423 487.99809 -47.52443 -87.67754 -460.52806
E(xc) -204.42741 -204.05276 -204.80264 0.06763 -0.16623 -0.63589
Local -1914.52070 -3263.74454 -731.34168 111.99066 214.47848 1146.63652
n-local 15.22055 15.00551 15.40442 -1.32333 0.65517 0.86502
augment 7.34630 7.02918 7.85627 0.10153 0.08780 0.76107
Kinetic 745.79034 734.43786 760.62324 -0.67196 5.56816 22.97847
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0154513 -2.0224649 -3.2853757 0.2073870 -0.0707155 -0.0864345
in kB -4.8312877 -3.2403474 -5.2637544 0.3322708 -0.1132988 -0.1384835
external PRESSURE = -4.4451298 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
-----------------------------------------------------------------------------------------------
-.334E+02 0.173E+03 0.616E+02 0.322E+02 -.182E+03 -.701E+02 0.135E+01 0.916E+01 0.846E+01 0.161E-03 -.995E-04 -.595E-05
-.189E+03 -.694E+02 0.110E+03 0.206E+03 0.757E+02 -.120E+03 -.166E+02 -.647E+01 0.971E+01 0.202E-03 0.199E-03 -.230E-03
0.990E+02 0.631E+02 -.214E+03 -.101E+03 -.709E+02 0.238E+03 0.252E+01 0.760E+01 -.245E+02 -.249E-03 0.145E-03 0.649E-04
0.128E+03 -.118E+03 0.802E+02 -.144E+03 0.116E+03 -.954E+02 0.156E+02 0.225E+01 0.155E+02 0.209E-05 0.207E-03 0.417E-04
0.103E+03 0.150E+03 -.137E+02 -.105E+03 -.153E+03 0.135E+02 0.214E+01 0.305E+01 0.221E+00 -.405E-03 -.217E-03 0.234E-03
-.165E+03 0.932E+02 0.367E+02 0.168E+03 -.951E+02 -.367E+02 -.305E+01 0.188E+01 0.173E-01 0.436E-03 0.495E-03 -.214E-03
0.992E+02 -.113E+03 -.127E+03 -.100E+03 0.115E+03 0.129E+03 0.884E+00 -.180E+01 -.203E+01 -.842E-04 0.164E-03 0.222E-03
-.512E+02 -.163E+03 0.732E+02 0.515E+02 0.166E+03 -.736E+02 -.168E+00 -.331E+01 0.299E+00 0.367E-03 -.103E-03 -.135E-03
0.517E+01 0.424E+02 -.295E+02 -.493E+01 -.451E+02 0.314E+02 -.299E+00 0.266E+01 -.183E+01 -.296E-04 -.889E-04 0.391E-04
0.436E+02 0.194E+02 0.291E+02 -.459E+02 -.196E+02 -.311E+02 0.231E+01 0.190E+00 0.212E+01 -.583E-04 -.203E-04 -.101E-05
-.276E+02 0.268E+02 0.402E+02 0.286E+02 -.282E+02 -.429E+02 -.105E+01 0.144E+01 0.267E+01 0.452E-04 -.617E-05 -.512E-04
-.428E+02 0.145E+02 -.290E+02 0.449E+02 -.148E+02 0.314E+02 -.204E+01 0.440E+00 -.238E+01 0.557E-04 0.213E-04 0.184E-04
0.489E+02 -.203E+02 -.123E+02 -.520E+02 0.211E+02 0.123E+02 0.309E+01 -.846E+00 -.407E-01 -.133E-04 0.149E-04 0.439E-04
-.116E+02 -.300E+02 -.452E+02 0.133E+02 0.315E+02 0.475E+02 -.166E+01 -.159E+01 -.219E+01 -.121E-05 0.540E-04 0.487E-04
-.139E+01 -.152E+02 0.132E+02 0.329E+01 0.190E+02 -.156E+02 -.196E+01 -.395E+01 0.237E+01 0.189E-04 -.181E-04 0.330E-04
0.478E+01 -.285E+02 0.474E+02 -.547E+01 0.297E+02 -.503E+02 0.757E+00 -.120E+01 0.288E+01 0.373E-04 0.303E-04 -.368E-04
-.280E+02 -.410E+02 -.187E+02 0.294E+02 0.432E+02 0.206E+02 -.135E+01 -.215E+01 -.188E+01 -.167E-04 0.253E-04 -.820E-05
0.170E+02 0.462E+01 -.976E+01 -.190E+02 -.845E+01 0.121E+02 0.197E+01 0.393E+01 -.238E+01 0.377E-04 0.272E-04 0.232E-04
-----------------------------------------------------------------------------------------------
-.248E+01 -.113E+02 -.707E+01 0.355E-13 -.373E-13 0.568E-13 0.247E+01 0.113E+02 0.706E+01 0.505E-03 0.829E-03 0.873E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71558 2.39452 4.94227 0.128568 -0.053903 -0.039704
5.99212 4.64138 4.19510 -0.000712 -0.109094 0.058720
3.04277 3.48277 6.82138 0.090702 -0.160440 -0.133897
3.53336 5.43424 5.05183 -0.231931 -0.007690 0.249196
3.32553 2.21700 5.79126 -0.035141 -0.034064 0.006726
6.16408 3.03346 4.51204 -0.142885 0.051854 0.004845
2.90813 5.09796 6.54753 0.042824 0.202792 -0.125758
4.95468 5.90375 4.37290 0.099647 0.184694 -0.091951
3.45525 1.00254 6.62873 -0.062916 -0.017471 0.057896
2.21954 2.12573 4.79200 0.026292 -0.027185 0.092377
6.64679 2.36458 3.27696 -0.046601 -0.010940 -0.016132
7.12505 2.83508 5.63153 0.021906 0.076012 0.014138
1.47540 5.49153 6.56343 -0.000557 -0.007512 -0.041649
3.68926 5.83994 7.57483 0.000105 -0.042199 0.057054
3.46899 9.04286 4.97638 -0.047242 -0.116334 0.043643
4.61494 6.45635 3.03711 0.076914 -0.014471 -0.024686
5.59527 6.91362 5.26128 0.055540 -0.011712 -0.033482
3.17410 8.44787 5.33401 0.025486 0.097662 -0.077336
-----------------------------------------------------------------------------------
total drift: -0.011185 0.015548 -0.007741
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2657974562 eV
energy without entropy= -91.2823780373 energy(sigma->0) = -91.27132432
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.985 0.004 4.221
2 1.236 2.971 0.005 4.213
3 1.242 2.959 0.006 4.207
4 1.239 2.966 0.005 4.210
5 0.673 0.953 0.303 1.930
6 0.671 0.953 0.306 1.930
7 0.676 0.960 0.300 1.936
8 0.674 0.959 0.306 1.939
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 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 15.71 1.24 26.12
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 158.527
User time (sec): 157.664
System time (sec): 0.864
Elapsed time (sec): 158.744
Maximum memory used (kb): 890668.
Average memory used (kb): N/A
Minor page faults: 176948
Major page faults: 0
Voluntary context switches: 4113