./iterations/neb0_image03_iter139_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 02:58:02
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 0.464 0.248 0.490- 5 1.64 6 1.65
2 0.525 0.489 0.382- 6 1.64 8 1.64
3 0.315 0.354 0.692- 7 1.64 5 1.64
4 0.325 0.606 0.598- 18 0.97 7 1.67
5 0.327 0.235 0.579- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.584 0.344 0.432- 12 1.49 11 1.49 2 1.64 1 1.65
7 0.267 0.508 0.720- 14 1.48 13 1.49 3 1.64 4 1.67
8 0.547 0.651 0.374- 15 1.48 17 1.48 16 1.49 2 1.64
9 0.334 0.105 0.652- 5 1.49
10 0.209 0.240 0.489- 5 1.49
11 0.646 0.271 0.318- 6 1.49
12 0.682 0.369 0.542- 6 1.49
13 0.118 0.517 0.724- 7 1.49
14 0.327 0.548 0.851- 7 1.48
15 0.417 0.713 0.341- 8 1.48
16 0.645 0.679 0.266- 8 1.49
17 0.602 0.707 0.500- 8 1.48
18 0.276 0.688 0.582- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.463592250 0.248386730 0.489524590
0.525157940 0.488534420 0.381599220
0.315350970 0.354166420 0.691700090
0.325473940 0.605609670 0.597694370
0.327132310 0.234709870 0.579305960
0.584384670 0.344385840 0.432019830
0.266983750 0.508309310 0.720443570
0.547125710 0.651267430 0.374400730
0.333514850 0.104937120 0.652147880
0.208521680 0.239720490 0.488721360
0.645988380 0.271424130 0.317662740
0.682163920 0.369402060 0.541538900
0.118081220 0.517152650 0.724186910
0.326657250 0.547701150 0.850512830
0.417291910 0.713387570 0.341387290
0.644776760 0.679047810 0.265558560
0.601669090 0.706609110 0.500284290
0.276219570 0.687766250 0.582368740
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)
0.46359225 0.24838673 0.48952459
0.52515794 0.48853442 0.38159922
0.31535097 0.35416642 0.69170009
0.32547394 0.60560967 0.59769437
0.32713231 0.23470987 0.57930596
0.58438467 0.34438584 0.43201983
0.26698375 0.50830931 0.72044357
0.54712571 0.65126743 0.37440073
0.33351485 0.10493712 0.65214788
0.20852168 0.23972049 0.48872136
0.64598838 0.27142413 0.31766274
0.68216392 0.36940206 0.54153890
0.11808122 0.51715265 0.72418691
0.32665725 0.54770115 0.85051283
0.41729191 0.71338757 0.34138729
0.64477676 0.67904781 0.26555856
0.60166909 0.70660911 0.50028429
0.27621957 0.68776625 0.58236874
position of ions in cartesian coordinates (Angst):
4.63592250 2.48386730 4.89524590
5.25157940 4.88534420 3.81599220
3.15350970 3.54166420 6.91700090
3.25473940 6.05609670 5.97694370
3.27132310 2.34709870 5.79305960
5.84384670 3.44385840 4.32019830
2.66983750 5.08309310 7.20443570
5.47125710 6.51267430 3.74400730
3.33514850 1.04937120 6.52147880
2.08521680 2.39720490 4.88721360
6.45988380 2.71424130 3.17662740
6.82163920 3.69402060 5.41538900
1.18081220 5.17152650 7.24186910
3.26657250 5.47701150 8.50512830
4.17291910 7.13387570 3.41387290
6.44776760 6.79047810 2.65558560
6.01669090 7.06609110 5.00284290
2.76219570 6.87766250 5.82368740
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1342
Maximum index for augmentation-charges 4061 (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) : 0.3656659E+03 (-0.1431906E+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 = 927.75201552
-Hartree energ DENC = -2722.32037422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88071494
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00164910
eigenvalues EBANDS = -272.37287632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.66594701 eV
energy without entropy = 365.66429791 energy(sigma->0) = 365.66539731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3634516E+03 (-0.3511123E+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 = 927.75201552
-Hartree energ DENC = -2722.32037422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88071494
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00278608
eigenvalues EBANDS = -635.82562822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.21433208 eV
energy without entropy = 2.21154601 energy(sigma->0) = 2.21340339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9810075E+02 (-0.9777738E+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 = 927.75201552
-Hartree energ DENC = -2722.32037422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88071494
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02526388
eigenvalues EBANDS = -733.94885507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.88641695 eV
energy without entropy = -95.91168084 energy(sigma->0) = -95.89483825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4318778E+01 (-0.4308934E+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 = 927.75201552
-Hartree energ DENC = -2722.32037422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88071494
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02952542
eigenvalues EBANDS = -738.27189480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20519515 eV
energy without entropy = -100.23472057 energy(sigma->0) = -100.21503696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8460986E-01 (-0.8457811E-01)
number of electron 49.9999934 magnetization
augmentation part 2.6672661 magnetization
Broyden mixing:
rms(total) = 0.22192E+01 rms(broyden)= 0.22182E+01
rms(prec ) = 0.27313E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.75201552
-Hartree energ DENC = -2722.32037422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88071494
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02918895
eigenvalues EBANDS = -738.35616819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28980501 eV
energy without entropy = -100.31899396 energy(sigma->0) = -100.29953466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8590272E+01 (-0.3065447E+01)
number of electron 49.9999946 magnetization
augmentation part 2.1050386 magnetization
Broyden mixing:
rms(total) = 0.11640E+01 rms(broyden)= 0.11636E+01
rms(prec ) = 0.13013E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1713
1.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.75201552
-Hartree energ DENC = -2825.47767080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60051006
PAW double counting = 3100.13573086 -3038.54289158
entropy T*S EENTRO = 0.02598125
eigenvalues EBANDS = -631.82835951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69953301 eV
energy without entropy = -91.72551426 energy(sigma->0) = -91.70819343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8467127E+00 (-0.1827997E+00)
number of electron 49.9999946 magnetization
augmentation part 2.0195622 magnetization
Broyden mixing:
rms(total) = 0.48355E+00 rms(broyden)= 0.48348E+00
rms(prec ) = 0.59397E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
1.1384 1.3956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.75201552
-Hartree energ DENC = -2852.18326784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70154448
PAW double counting = 4712.70212444 -4651.21816892
entropy T*S EENTRO = 0.02605598
eigenvalues EBANDS = -606.26827517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85282033 eV
energy without entropy = -90.87887630 energy(sigma->0) = -90.86150565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4044856E+00 (-0.5796925E-01)
number of electron 49.9999946 magnetization
augmentation part 2.0439857 magnetization
Broyden mixing:
rms(total) = 0.16938E+00 rms(broyden)= 0.16935E+00
rms(prec ) = 0.23637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4472
2.1651 1.0882 1.0882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.75201552
-Hartree energ DENC = -2867.75702541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95816238
PAW double counting = 5426.60712568 -5365.12806911
entropy T*S EENTRO = 0.02642543
eigenvalues EBANDS = -591.54212042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44833474 eV
energy without entropy = -90.47476018 energy(sigma->0) = -90.45714322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9504557E-01 (-0.1304233E-01)
number of electron 49.9999946 magnetization
augmentation part 2.0477399 magnetization
Broyden mixing:
rms(total) = 0.48186E-01 rms(broyden)= 0.48160E-01
rms(prec ) = 0.97186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3847
2.2826 1.1457 1.1457 0.9646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.75201552
-Hartree energ DENC = -2883.37250711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94126865
PAW double counting = 5729.74600940 -5668.32436737
entropy T*S EENTRO = 0.02537117
eigenvalues EBANDS = -576.75623063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35328917 eV
energy without entropy = -90.37866034 energy(sigma->0) = -90.36174623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9683709E-02 (-0.4096314E-02)
number of electron 49.9999946 magnetization
augmentation part 2.0391178 magnetization
Broyden mixing:
rms(total) = 0.35065E-01 rms(broyden)= 0.35049E-01
rms(prec ) = 0.68188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3704
2.1993 1.6646 0.8789 1.0545 1.0545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.75201552
-Hartree energ DENC = -2890.04689339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23849379
PAW double counting = 5765.72206378 -5704.31481960
entropy T*S EENTRO = 0.02572273
eigenvalues EBANDS = -570.35533948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34360546 eV
energy without entropy = -90.36932819 energy(sigma->0) = -90.35217971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1799186E-02 (-0.6340019E-03)
number of electron 49.9999946 magnetization
augmentation part 2.0394838 magnetization
Broyden mixing:
rms(total) = 0.15863E-01 rms(broyden)= 0.15847E-01
rms(prec ) = 0.43606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4755
2.4617 2.4617 1.0738 1.0738 0.8911 0.8911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.75201552
-Hartree energ DENC = -2893.06610549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28659674
PAW double counting = 5731.75156278 -5670.31741940
entropy T*S EENTRO = 0.02650612
eigenvalues EBANDS = -567.41371212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34540465 eV
energy without entropy = -90.37191077 energy(sigma->0) = -90.35424003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2315458E-02 (-0.4450204E-03)
number of electron 49.9999946 magnetization
augmentation part 2.0402113 magnetization
Broyden mixing:
rms(total) = 0.11790E-01 rms(broyden)= 0.11788E-01
rms(prec ) = 0.26313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5419
2.8922 2.6093 1.1714 1.0882 1.0882 0.9721 0.9721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.75201552
-Hartree energ DENC = -2896.92561642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38995677
PAW double counting = 5717.79806161 -5656.34646188
entropy T*S EENTRO = 0.02639120
eigenvalues EBANDS = -563.67721810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34772011 eV
energy without entropy = -90.37411131 energy(sigma->0) = -90.35651718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.4723594E-02 (-0.3006372E-03)
number of electron 49.9999946 magnetization
augmentation part 2.0403863 magnetization
Broyden mixing:
rms(total) = 0.83760E-02 rms(broyden)= 0.83698E-02
rms(prec ) = 0.15354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6956
3.5462 2.5082 2.5082 1.1081 1.1081 0.9340 0.9258 0.9258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.75201552
-Hartree energ DENC = -2898.97428143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40873454
PAW double counting = 5702.19785905 -5640.73638043
entropy T*S EENTRO = 0.02625134
eigenvalues EBANDS = -561.66179348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35244370 eV
energy without entropy = -90.37869504 energy(sigma->0) = -90.36119415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.5064283E-02 (-0.1217562E-03)
number of electron 49.9999946 magnetization
augmentation part 2.0385625 magnetization
Broyden mixing:
rms(total) = 0.55901E-02 rms(broyden)= 0.55885E-02
rms(prec ) = 0.84227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7425
4.5597 2.6003 2.2807 1.2523 1.0701 1.0701 0.9376 0.9558 0.9558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.75201552
-Hartree energ DENC = -2900.36802507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44279184
PAW double counting = 5712.61512649 -5651.15617290
entropy T*S EENTRO = 0.02629838
eigenvalues EBANDS = -560.30469344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35750799 eV
energy without entropy = -90.38380636 energy(sigma->0) = -90.36627411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1332304E-02 (-0.2736491E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0393334 magnetization
Broyden mixing:
rms(total) = 0.22877E-02 rms(broyden)= 0.22860E-02
rms(prec ) = 0.47808E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7955
5.3716 2.6032 2.3836 1.2884 1.2884 0.9404 1.0766 1.0766 0.9631 0.9631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.75201552
-Hartree energ DENC = -2900.40681430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42947432
PAW double counting = 5704.03543672 -5642.57368175
entropy T*S EENTRO = 0.02631946
eigenvalues EBANDS = -560.25674146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35884029 eV
energy without entropy = -90.38515975 energy(sigma->0) = -90.36761344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1769028E-02 (-0.1644766E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0396494 magnetization
Broyden mixing:
rms(total) = 0.12405E-02 rms(broyden)= 0.12398E-02
rms(prec ) = 0.26894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8725
5.9829 2.8853 2.4609 1.9344 0.9694 0.9694 1.1906 1.1906 0.9187 1.0478
1.0478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.75201552
-Hartree energ DENC = -2900.42840865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42192160
PAW double counting = 5703.80538182 -5642.34372039
entropy T*S EENTRO = 0.02631594
eigenvalues EBANDS = -560.22926634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36060932 eV
energy without entropy = -90.38692526 energy(sigma->0) = -90.36938130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.9595063E-03 (-0.7975954E-05)
number of electron 49.9999946 magnetization
augmentation part 2.0395936 magnetization
Broyden mixing:
rms(total) = 0.87443E-03 rms(broyden)= 0.87431E-03
rms(prec ) = 0.14431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9863
6.8495 3.3432 2.4282 2.4282 1.3694 1.3694 0.9618 0.9618 1.0919 1.0919
0.9377 1.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.75201552
-Hartree energ DENC = -2900.46496008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41939854
PAW double counting = 5704.74815085 -5643.28683751
entropy T*S EENTRO = 0.02632869
eigenvalues EBANDS = -560.19081603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36156882 eV
energy without entropy = -90.38789752 energy(sigma->0) = -90.37034506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3608300E-03 (-0.5144306E-05)
number of electron 49.9999946 magnetization
augmentation part 2.0395208 magnetization
Broyden mixing:
rms(total) = 0.67139E-03 rms(broyden)= 0.67095E-03
rms(prec ) = 0.93979E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9421
7.1103 3.6351 2.4794 2.2975 1.5060 1.1820 1.1820 0.9643 0.9643 1.0655
1.0655 0.8891 0.9070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.75201552
-Hartree energ DENC = -2900.44517233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41772489
PAW double counting = 5705.10606552 -5643.64453923
entropy T*S EENTRO = 0.02632112
eigenvalues EBANDS = -560.20949635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36192965 eV
energy without entropy = -90.38825077 energy(sigma->0) = -90.37070336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5512805E-04 (-0.5808609E-06)
number of electron 49.9999946 magnetization
augmentation part 2.0395362 magnetization
Broyden mixing:
rms(total) = 0.35853E-03 rms(broyden)= 0.35832E-03
rms(prec ) = 0.55960E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9835
7.4180 4.0206 2.5058 2.4467 1.4648 1.4648 0.9626 0.9626 1.1062 1.1062
0.9154 1.1566 1.1566 1.0826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.75201552
-Hartree energ DENC = -2900.43583860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41768959
PAW double counting = 5705.46969872 -5644.00827132
entropy T*S EENTRO = 0.02631549
eigenvalues EBANDS = -560.21874538
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36198478 eV
energy without entropy = -90.38830028 energy(sigma->0) = -90.37075661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.7330764E-04 (-0.1388428E-05)
number of electron 49.9999946 magnetization
augmentation part 2.0395268 magnetization
Broyden mixing:
rms(total) = 0.46225E-03 rms(broyden)= 0.46198E-03
rms(prec ) = 0.61026E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0090
7.6543 4.5901 2.6046 2.6046 1.9491 1.4916 1.0976 1.0976 1.0086 1.0086
0.9364 0.9614 0.9614 1.0842 1.0842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.75201552
-Hartree energ DENC = -2900.43409883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41775907
PAW double counting = 5705.25427730 -5643.79273519
entropy T*S EENTRO = 0.02631724
eigenvalues EBANDS = -560.22074438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36205809 eV
energy without entropy = -90.38837533 energy(sigma->0) = -90.37083050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3416080E-04 (-0.4977108E-06)
number of electron 49.9999946 magnetization
augmentation part 2.0395339 magnetization
Broyden mixing:
rms(total) = 0.26787E-03 rms(broyden)= 0.26779E-03
rms(prec ) = 0.35286E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9897
7.7656 4.7342 2.7703 2.5770 2.2104 1.2016 1.2016 0.9645 0.9645 1.1173
1.1173 1.1475 1.1475 1.0832 0.9160 0.9160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.75201552
-Hartree energ DENC = -2900.42961109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41785447
PAW double counting = 5705.16322285 -5643.70159299
entropy T*S EENTRO = 0.02632023
eigenvalues EBANDS = -560.22545243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36209225 eV
energy without entropy = -90.38841248 energy(sigma->0) = -90.37086566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.9110600E-05 (-0.5053737E-06)
number of electron 49.9999946 magnetization
augmentation part 2.0395339 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.75201552
-Hartree energ DENC = -2900.43435809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41822301
PAW double counting = 5705.26035203 -5643.79879460
entropy T*S EENTRO = 0.02632075
eigenvalues EBANDS = -560.22101117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36210136 eV
energy without entropy = -90.38842211 energy(sigma->0) = -90.37087495
--------------------------------------------------------------------------------------------------------
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 -79.6656 2 -79.5354 3 -79.6890 4 -79.6129 5 -93.1313
6 -93.0629 7 -93.0059 8 -92.5396 9 -39.6765 10 -39.6534
11 -39.6183 12 -39.6008 13 -39.5683 14 -39.4887 15 -39.6189
16 -39.4478 17 -39.6020 18 -44.0086
E-fermi : -5.7308 XC(G=0): -2.6497 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2157 2.00000
2 -23.9375 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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--------------------------------------------------------------------------------------------------------
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
13.677 -16.758 -0.039 -0.016 0.009 0.049 0.020 -0.011
-16.758 20.563 0.050 0.021 -0.011 -0.063 -0.026 0.014
-0.039 0.050 -10.249 0.023 -0.045 12.659 -0.030 0.060
-0.016 0.021 0.023 -10.253 0.065 -0.030 12.666 -0.087
0.009 -0.011 -0.045 0.065 -10.329 0.060 -0.087 12.767
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0.020 -0.026 -0.030 12.666 -0.087 0.041 -15.565 0.117
-0.011 0.014 0.060 -0.087 12.767 -0.081 0.117 -15.701
total augmentation occupancy for first ion, spin component: 1
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0.135 0.127 2.280 -0.044 0.090 0.287 -0.031 0.062
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-0.012 -0.006 0.062 -0.090 0.396 0.018 -0.025 0.073
------------------------ 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 -91.00843 1049.70459 -30.94624 -22.85807 -128.25158 -655.64088
Hartree 683.16701 1447.17114 770.09859 -9.48429 -71.76755 -473.76840
E(xc) -204.33276 -203.39791 -204.44866 -0.08727 -0.18936 -0.39433
Local -1180.01713 -3039.88411 -1334.23209 23.62242 191.65615 1117.05650
n-local 16.19974 16.88100 16.51266 -0.49615 0.18998 0.65676
augment 7.77603 5.85917 8.05060 0.62613 0.41925 0.39221
Kinetic 757.74478 713.09988 764.69732 8.35529 8.09154 11.86909
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9377040 -3.0331842 -2.7347617 -0.3219281 0.1484153 0.1709382
in kB -4.7067228 -4.8596990 -4.3815731 -0.5157859 0.2377876 0.2738732
external PRESSURE = -4.6493316 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
-----------------------------------------------------------------------------------------------
-.461E+02 0.176E+03 0.566E+02 0.498E+02 -.192E+03 -.632E+02 -.358E+01 0.161E+02 0.656E+01 0.223E-03 -.286E-03 0.288E-03
-.234E+02 -.384E+02 0.132E+03 0.715E+01 0.349E+02 -.140E+03 0.164E+02 0.318E+01 0.855E+01 0.250E-03 0.413E-03 0.105E-03
0.450E+02 0.782E+02 -.167E+03 -.375E+02 -.854E+02 0.184E+03 -.747E+01 0.728E+01 -.167E+02 -.165E-04 -.546E-03 0.527E-03
0.142E+02 -.137E+03 0.161E+02 0.165E+02 0.121E+03 -.323E+02 -.308E+02 0.154E+02 0.165E+02 0.649E-03 0.292E-03 -.353E-03
0.104E+03 0.143E+03 -.122E+00 -.107E+03 -.146E+03 -.359E+00 0.255E+01 0.233E+01 0.487E+00 -.123E-02 0.154E-03 0.134E-02
-.161E+03 0.632E+02 0.384E+02 0.165E+03 -.634E+02 -.383E+02 -.404E+01 0.163E+00 -.595E-01 0.133E-02 0.540E-03 -.366E-03
0.987E+02 -.619E+02 -.138E+03 -.101E+03 0.639E+02 0.141E+03 0.213E+01 -.174E+01 -.276E+01 0.395E-03 -.407E-03 -.321E-03
-.505E+02 -.146E+03 0.518E+02 0.514E+02 0.149E+03 -.524E+02 -.948E+00 -.347E+01 0.477E+00 -.775E-05 0.410E-03 0.123E-03
0.688E+01 0.447E+02 -.227E+02 -.672E+01 -.474E+02 0.243E+02 -.143E+00 0.275E+01 -.156E+01 -.699E-04 -.108E-03 0.505E-04
0.448E+02 0.153E+02 0.270E+02 -.472E+02 -.152E+02 -.289E+02 0.248E+01 -.102E+00 0.190E+01 -.134E-03 -.518E-04 0.264E-04
-.307E+02 0.260E+02 0.368E+02 0.320E+02 -.275E+02 -.392E+02 -.131E+01 0.156E+01 0.244E+01 0.135E-03 -.817E-04 -.208E-04
-.455E+02 0.123E+01 -.274E+02 0.476E+02 -.731E+00 0.298E+02 -.205E+01 -.531E+00 -.232E+01 0.113E-03 -.146E-04 -.149E-04
0.495E+02 -.814E+01 -.143E+02 -.526E+02 0.830E+01 0.144E+02 0.312E+01 -.170E+00 -.903E-01 -.853E-04 -.129E-04 0.122E-04
-.724E+01 -.172E+02 -.472E+02 0.854E+01 0.180E+02 0.500E+02 -.130E+01 -.846E+00 -.280E+01 0.342E-04 0.258E-04 0.515E-04
0.252E+02 -.306E+02 0.231E+02 -.282E+02 0.320E+02 -.239E+02 0.281E+01 -.131E+01 0.720E+00 0.738E-04 0.779E-04 0.650E-04
-.290E+02 -.196E+02 0.318E+02 0.311E+02 0.202E+02 -.342E+02 -.203E+01 -.569E+00 0.227E+01 -.135E-04 0.100E-03 0.229E-04
-.265E+02 -.294E+02 -.233E+02 0.277E+02 0.306E+02 0.262E+02 -.115E+01 -.119E+01 -.270E+01 -.734E-04 0.623E-04 -.581E-04
0.534E+02 -.918E+02 0.147E+02 -.574E+02 0.989E+02 -.162E+02 0.404E+01 -.708E+01 0.150E+01 0.236E-03 -.242E-03 0.563E-04
-----------------------------------------------------------------------------------------------
0.213E+02 -.317E+02 -.124E+02 -.142E-13 0.142E-13 -.355E-14 -.213E+02 0.317E+02 0.124E+02 0.181E-02 0.325E-03 0.154E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63592 2.48387 4.89525 0.051176 0.098912 -0.047609
5.25158 4.88534 3.81599 0.070006 -0.361662 -0.013787
3.15351 3.54166 6.91700 0.029030 0.015803 -0.102125
3.25474 6.05610 5.97694 -0.125309 -0.195777 0.276051
3.27132 2.34710 5.79306 -0.030189 -0.016337 0.007815
5.84385 3.44386 4.32020 -0.124615 -0.009502 0.052077
2.66984 5.08309 7.20444 0.071642 0.177577 -0.095324
5.47126 6.51267 3.74401 0.030298 -0.053924 -0.167767
3.33515 1.04937 6.52148 0.015531 0.048937 -0.018318
2.08522 2.39720 4.88721 0.042497 0.006796 0.004771
6.45988 2.71424 3.17663 -0.031141 0.050412 0.033467
6.82164 3.69402 5.41539 0.057549 -0.036457 0.028725
1.18081 5.17153 7.24187 -0.004743 -0.014935 -0.012113
3.26657 5.47701 8.50513 0.006203 -0.016443 0.051505
4.17292 7.13388 3.41387 -0.167304 0.152607 -0.046887
6.44777 6.79048 2.65559 0.061981 0.080957 -0.100220
6.01669 7.06609 5.00284 0.058040 0.047612 0.220357
2.76220 6.87766 5.82369 -0.010654 0.025427 -0.070617
-----------------------------------------------------------------------------------
total drift: 0.000385 0.011680 -0.012242
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3621013615 eV
energy without entropy= -90.3884221138 energy(sigma->0) = -90.37087495
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.975 0.005 4.215
2 1.234 2.976 0.005 4.215
3 1.236 2.974 0.005 4.215
4 1.245 2.942 0.010 4.198
5 0.670 0.955 0.307 1.932
6 0.670 0.956 0.307 1.932
7 0.674 0.957 0.294 1.925
8 0.689 0.986 0.208 1.883
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.153 0.001 0.000 0.153
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.18 15.73 1.14 26.05
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 158.181
User time (sec): 157.353
System time (sec): 0.828
Elapsed time (sec): 158.541
Maximum memory used (kb): 891860.
Average memory used (kb): N/A
Minor page faults: 148795
Major page faults: 0
Voluntary context switches: 4016