./iterations/neb0_image05_iter89_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:37:41
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 0.471 0.225 0.489- 5 1.63 6 1.67
2 0.531 0.481 0.420- 6 1.61 8 1.69
3 0.327 0.357 0.675- 7 1.63 5 1.67
4 0.343 0.596 0.544- 18 1.00 7 1.70 8 2.03
5 0.333 0.224 0.575- 10 1.49 9 1.50 1 1.63 3 1.67
6 0.590 0.333 0.445- 11 1.49 12 1.49 2 1.61 1 1.67
7 0.288 0.515 0.683- 14 1.48 13 1.48 3 1.63 4 1.70
8 0.501 0.648 0.429- 17 1.48 16 1.49 15 1.60 2 1.69 4 2.03
9 0.326 0.101 0.661- 5 1.50
10 0.215 0.232 0.484- 5 1.49
11 0.650 0.280 0.320- 6 1.49
12 0.687 0.333 0.557- 6 1.49
13 0.142 0.541 0.673- 7 1.48
14 0.357 0.574 0.800- 7 1.48
15 0.402 0.773 0.435- 8 1.60
16 0.532 0.675 0.285- 8 1.49
17 0.599 0.696 0.529- 8 1.48
18 0.317 0.690 0.526- 4 1.00
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)
0.471199970 0.224881960 0.489141260
0.530737330 0.481492750 0.419918260
0.326702440 0.357105820 0.675096780
0.343040970 0.595798330 0.544196540
0.332620970 0.223577100 0.575288940
0.589672830 0.333299640 0.444928230
0.287902650 0.514878090 0.682709470
0.501239000 0.647785240 0.428575940
0.326270950 0.101057010 0.661277760
0.214879650 0.231702890 0.483725950
0.650381080 0.279611700 0.320487400
0.687331140 0.332722090 0.557434060
0.142144520 0.540785330 0.673396460
0.356695230 0.574175970 0.799686100
0.401573330 0.772606710 0.435326400
0.532114640 0.674581750 0.284952910
0.598669100 0.696193610 0.529201380
0.316910280 0.690261960 0.525714140
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)
0.47119997 0.22488196 0.48914126
0.53073733 0.48149275 0.41991826
0.32670244 0.35710582 0.67509678
0.34304097 0.59579833 0.54419654
0.33262097 0.22357710 0.57528894
0.58967283 0.33329964 0.44492823
0.28790265 0.51487809 0.68270947
0.50123900 0.64778524 0.42857594
0.32627095 0.10105701 0.66127776
0.21487965 0.23170289 0.48372595
0.65038108 0.27961170 0.32048740
0.68733114 0.33272209 0.55743406
0.14214452 0.54078533 0.67339646
0.35669523 0.57417597 0.79968610
0.40157333 0.77260671 0.43532640
0.53211464 0.67458175 0.28495291
0.59866910 0.69619361 0.52920138
0.31691028 0.69026196 0.52571414
position of ions in cartesian coordinates (Angst):
4.71199970 2.24881960 4.89141260
5.30737330 4.81492750 4.19918260
3.26702440 3.57105820 6.75096780
3.43040970 5.95798330 5.44196540
3.32620970 2.23577100 5.75288940
5.89672830 3.33299640 4.44928230
2.87902650 5.14878090 6.82709470
5.01239000 6.47785240 4.28575940
3.26270950 1.01057010 6.61277760
2.14879650 2.31702890 4.83725950
6.50381080 2.79611700 3.20487400
6.87331140 3.32722090 5.57434060
1.42144520 5.40785330 6.73396460
3.56695230 5.74175970 7.99686100
4.01573330 7.72606710 4.35326400
5.32114640 6.74581750 2.84952910
5.98669100 6.96193610 5.29201380
3.16910280 6.90261960 5.25714140
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4066 (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) : 0.3736683E+03 (-0.1431027E+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 = 1139.07659905
-Hartree energ DENC = -2931.00008314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66790319
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00118250
eigenvalues EBANDS = -267.80216534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.66825426 eV
energy without entropy = 373.66707175 energy(sigma->0) = 373.66786009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.3702275E+03 (-0.3578852E+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 = 1139.07659905
-Hartree energ DENC = -2931.00008314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66790319
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00392711
eigenvalues EBANDS = -638.03240180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.44076241 eV
energy without entropy = 3.43683530 energy(sigma->0) = 3.43945337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9762813E+02 (-0.9728408E+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 = 1139.07659905
-Hartree energ DENC = -2931.00008314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66790319
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01176338
eigenvalues EBANDS = -735.66837078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.18737030 eV
energy without entropy = -94.19913368 energy(sigma->0) = -94.19129143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.4550803E+01 (-0.4539957E+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 = 1139.07659905
-Hartree energ DENC = -2931.00008314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66790319
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159803
eigenvalues EBANDS = -740.21900876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.73817363 eV
energy without entropy = -98.74977167 energy(sigma->0) = -98.74203964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9901650E-01 (-0.9897117E-01)
number of electron 50.0000023 magnetization
augmentation part 2.6615163 magnetization
Broyden mixing:
rms(total) = 0.21867E+01 rms(broyden)= 0.21858E+01
rms(prec ) = 0.26884E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.07659905
-Hartree energ DENC = -2931.00008314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66790319
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159764
eigenvalues EBANDS = -740.31802486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.83719013 eV
energy without entropy = -98.84878777 energy(sigma->0) = -98.84105601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8317663E+01 (-0.2866242E+01)
number of electron 50.0000018 magnetization
augmentation part 2.1153173 magnetization
Broyden mixing:
rms(total) = 0.11208E+01 rms(broyden)= 0.11205E+01
rms(prec ) = 0.12613E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1946
1.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.07659905
-Hartree energ DENC = -3029.67818341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.15739894
PAW double counting = 3064.62369418 -3002.95618153
entropy T*S EENTRO = 0.01488189
eigenvalues EBANDS = -638.39288751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51952719 eV
energy without entropy = -90.53440908 energy(sigma->0) = -90.52448782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8769919E+00 (-0.1799497E+00)
number of electron 50.0000016 magnetization
augmentation part 2.0285059 magnetization
Broyden mixing:
rms(total) = 0.46835E+00 rms(broyden)= 0.46829E+00
rms(prec ) = 0.57738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2842
1.1334 1.4350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.07659905
-Hartree energ DENC = -3055.76026412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24832877
PAW double counting = 4618.32237488 -4556.76555256
entropy T*S EENTRO = 0.01311121
eigenvalues EBANDS = -613.41228369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64253526 eV
energy without entropy = -89.65564647 energy(sigma->0) = -89.64690567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3908500E+00 (-0.6236992E-01)
number of electron 50.0000016 magnetization
augmentation part 2.0490088 magnetization
Broyden mixing:
rms(total) = 0.15538E+00 rms(broyden)= 0.15537E+00
rms(prec ) = 0.21928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4523
2.1421 1.1074 1.1074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.07659905
-Hartree energ DENC = -3070.61884172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47441243
PAW double counting = 5310.48682127 -5248.92510542
entropy T*S EENTRO = 0.01193956
eigenvalues EBANDS = -599.39266159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25168522 eV
energy without entropy = -89.26362478 energy(sigma->0) = -89.25566507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8289715E-01 (-0.1229578E-01)
number of electron 50.0000016 magnetization
augmentation part 2.0536848 magnetization
Broyden mixing:
rms(total) = 0.44645E-01 rms(broyden)= 0.44623E-01
rms(prec ) = 0.93358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4896
2.3697 1.1615 1.1615 1.2656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.07659905
-Hartree energ DENC = -3085.54952447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39502014
PAW double counting = 5560.50834978 -5498.98976733
entropy T*S EENTRO = 0.01198614
eigenvalues EBANDS = -585.25660258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16878807 eV
energy without entropy = -89.18077421 energy(sigma->0) = -89.17278345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1229393E-01 (-0.5031441E-02)
number of electron 50.0000016 magnetization
augmentation part 2.0415942 magnetization
Broyden mixing:
rms(total) = 0.34013E-01 rms(broyden)= 0.33999E-01
rms(prec ) = 0.61345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5732
2.3497 2.3497 0.9041 1.1312 1.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.07659905
-Hartree energ DENC = -3094.68279853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78246613
PAW double counting = 5616.73684643 -5555.23822795
entropy T*S EENTRO = 0.01223744
eigenvalues EBANDS = -576.47876790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15649414 eV
energy without entropy = -89.16873157 energy(sigma->0) = -89.16057328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1384922E-02 (-0.1035118E-02)
number of electron 50.0000016 magnetization
augmentation part 2.0468404 magnetization
Broyden mixing:
rms(total) = 0.11675E-01 rms(broyden)= 0.11670E-01
rms(prec ) = 0.33115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5663
2.7493 2.2261 0.9534 1.1603 1.1544 1.1544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.07659905
-Hartree energ DENC = -3096.50592011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73096282
PAW double counting = 5552.59709008 -5491.05812301
entropy T*S EENTRO = 0.01222203
eigenvalues EBANDS = -574.64586110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15787906 eV
energy without entropy = -89.17010108 energy(sigma->0) = -89.16195307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2248519E-02 (-0.3566480E-03)
number of electron 50.0000016 magnetization
augmentation part 2.0479272 magnetization
Broyden mixing:
rms(total) = 0.12581E-01 rms(broyden)= 0.12579E-01
rms(prec ) = 0.23938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6027
2.7360 2.7360 0.9363 1.2782 1.2782 1.1272 1.1272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.07659905
-Hartree energ DENC = -3099.15284403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80665256
PAW double counting = 5554.95407058 -5493.40699173
entropy T*S EENTRO = 0.01223265
eigenvalues EBANDS = -572.08499786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16012758 eV
energy without entropy = -89.17236023 energy(sigma->0) = -89.16420513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 770
total energy-change (2. order) :-0.5813853E-02 (-0.2332952E-03)
number of electron 50.0000016 magnetization
augmentation part 2.0462447 magnetization
Broyden mixing:
rms(total) = 0.69554E-02 rms(broyden)= 0.69524E-02
rms(prec ) = 0.12807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7270
3.9982 2.4307 2.2502 0.9249 1.1005 1.1005 1.0053 1.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.07659905
-Hartree energ DENC = -3100.72100381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81081968
PAW double counting = 5547.08994469 -5485.53820414
entropy T*S EENTRO = 0.01229976
eigenvalues EBANDS = -570.53154785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16594143 eV
energy without entropy = -89.17824119 energy(sigma->0) = -89.17004135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2411924E-02 (-0.8023371E-04)
number of electron 50.0000016 magnetization
augmentation part 2.0455444 magnetization
Broyden mixing:
rms(total) = 0.53604E-02 rms(broyden)= 0.53596E-02
rms(prec ) = 0.87117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7852
4.7557 2.5788 2.3259 1.1877 1.1877 0.9052 1.0749 1.0257 1.0257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.07659905
-Hartree energ DENC = -3101.83139006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84456991
PAW double counting = 5556.38047408 -5494.82924499
entropy T*S EENTRO = 0.01229669
eigenvalues EBANDS = -569.45680924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16835335 eV
energy without entropy = -89.18065005 energy(sigma->0) = -89.17245225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.2800699E-02 (-0.7362738E-04)
number of electron 50.0000016 magnetization
augmentation part 2.0455016 magnetization
Broyden mixing:
rms(total) = 0.33229E-02 rms(broyden)= 0.33205E-02
rms(prec ) = 0.52444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7806
5.4927 2.6491 2.1761 1.4690 1.0531 1.0531 1.1416 1.1416 0.9040 0.7257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.07659905
-Hartree energ DENC = -3102.07998663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84069527
PAW double counting = 5553.52093612 -5491.97122425
entropy T*S EENTRO = 0.01228372
eigenvalues EBANDS = -569.20560853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17115405 eV
energy without entropy = -89.18343778 energy(sigma->0) = -89.17524863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1134209E-02 (-0.1281048E-04)
number of electron 50.0000016 magnetization
augmentation part 2.0459932 magnetization
Broyden mixing:
rms(total) = 0.24012E-02 rms(broyden)= 0.24007E-02
rms(prec ) = 0.37362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9092
6.1643 3.0038 2.4523 2.0138 1.1407 1.1407 0.9286 1.0452 1.0452 1.0335
1.0335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.07659905
-Hartree energ DENC = -3102.01590573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83139293
PAW double counting = 5552.06324012 -5490.51243658
entropy T*S EENTRO = 0.01228491
eigenvalues EBANDS = -569.26261416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17228826 eV
energy without entropy = -89.18457317 energy(sigma->0) = -89.17638323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.1206105E-02 (-0.1756587E-04)
number of electron 50.0000016 magnetization
augmentation part 2.0464361 magnetization
Broyden mixing:
rms(total) = 0.12236E-02 rms(broyden)= 0.12225E-02
rms(prec ) = 0.18167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9343
6.6550 3.1785 2.3589 2.3589 1.5552 1.0208 1.0208 1.0900 1.0900 0.9068
0.9886 0.9886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.07659905
-Hartree energ DENC = -3102.03790515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82763418
PAW double counting = 5553.20757938 -5491.65675602
entropy T*S EENTRO = 0.01228804
eigenvalues EBANDS = -569.23808504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17349437 eV
energy without entropy = -89.18578241 energy(sigma->0) = -89.17759038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3952732E-03 (-0.5844648E-05)
number of electron 50.0000016 magnetization
augmentation part 2.0461762 magnetization
Broyden mixing:
rms(total) = 0.10032E-02 rms(broyden)= 0.10026E-02
rms(prec ) = 0.13529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9354
7.1136 3.5423 2.5317 2.2132 1.0573 1.0573 1.4082 0.9268 0.9830 1.0803
1.0803 1.0833 1.0833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.07659905
-Hartree energ DENC = -3102.01069773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82687034
PAW double counting = 5554.48403329 -5492.93349294
entropy T*S EENTRO = 0.01229202
eigenvalues EBANDS = -569.26464486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17388964 eV
energy without entropy = -89.18618166 energy(sigma->0) = -89.17798698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.9793133E-04 (-0.1004597E-05)
number of electron 50.0000016 magnetization
augmentation part 2.0461396 magnetization
Broyden mixing:
rms(total) = 0.43933E-03 rms(broyden)= 0.43920E-03
rms(prec ) = 0.63049E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9582
7.1747 3.6602 2.4709 1.9877 1.9335 1.9335 1.0426 1.0426 1.1037 1.1037
0.9219 1.0397 0.9999 0.9999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.07659905
-Hartree energ DENC = -3102.02306691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82731361
PAW double counting = 5554.60133099 -5493.05086891
entropy T*S EENTRO = 0.01228791
eigenvalues EBANDS = -569.25273451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17398757 eV
energy without entropy = -89.18627548 energy(sigma->0) = -89.17808354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 502
total energy-change (2. order) :-0.1104983E-03 (-0.3357449E-05)
number of electron 50.0000016 magnetization
augmentation part 2.0461327 magnetization
Broyden mixing:
rms(total) = 0.88072E-03 rms(broyden)= 0.88019E-03
rms(prec ) = 0.11183E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9973
7.6000 4.5884 2.7018 2.4320 1.9233 1.4943 1.0837 1.0837 1.1376 1.1376
0.9739 0.9739 0.8921 0.9686 0.9686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.07659905
-Hartree energ DENC = -3102.02257139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82756454
PAW double counting = 5554.32829639 -5492.77788380
entropy T*S EENTRO = 0.01228401
eigenvalues EBANDS = -569.25353808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17409807 eV
energy without entropy = -89.18638208 energy(sigma->0) = -89.17819274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1656449E-04 (-0.4451294E-06)
number of electron 50.0000016 magnetization
augmentation part 2.0461003 magnetization
Broyden mixing:
rms(total) = 0.45304E-03 rms(broyden)= 0.45298E-03
rms(prec ) = 0.57184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9513
7.7000 4.6760 2.7478 2.4709 1.9619 1.4697 1.1550 1.1550 1.1080 1.1080
0.9642 0.9642 0.9402 0.9402 0.9303 0.9303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.07659905
-Hartree energ DENC = -3102.01774661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82734653
PAW double counting = 5554.51610906 -5492.96569166
entropy T*S EENTRO = 0.01228707
eigenvalues EBANDS = -569.25816928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17411464 eV
energy without entropy = -89.18640171 energy(sigma->0) = -89.17821033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.7374284E-05 (-0.7977037E-06)
number of electron 50.0000016 magnetization
augmentation part 2.0461003 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.07659905
-Hartree energ DENC = -3102.01863818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82739013
PAW double counting = 5554.46406154 -5492.91364913
entropy T*S EENTRO = 0.01228894
eigenvalues EBANDS = -569.25732556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17412201 eV
energy without entropy = -89.18641094 energy(sigma->0) = -89.17821832
--------------------------------------------------------------------------------------------------------
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 -79.5258 2 -79.0750 3 -80.0816 4 -80.9391 5 -93.2631
6 -92.7831 7 -93.7312 8 -92.7642 9 -39.7931 10 -39.6938
11 -39.3654 12 -39.2972 13 -40.2398 14 -40.2415 15 -38.7747
16 -38.8716 17 -39.2555 18 -44.3783
E-fermi : -5.0967 XC(G=0): -2.5863 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3616 2.00000
2 -24.2238 2.00000
3 -23.6098 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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--------------------------------------------------------------------------------------------------------
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
13.652 -16.725 -0.047 -0.023 0.016 0.059 0.029 -0.020
-16.725 20.521 0.060 0.029 -0.021 -0.076 -0.036 0.026
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-0.023 0.029 0.015 -10.220 0.060 -0.020 12.620 -0.081
0.016 -0.021 -0.042 0.060 -10.302 0.056 -0.081 12.729
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-0.020 0.026 0.056 -0.081 12.729 -0.075 0.109 -15.648
total augmentation occupancy for first ion, spin component: 1
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-0.023 -0.010 0.057 -0.082 0.395 0.016 -0.023 0.072
------------------------ 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 13.80610 1360.43273 -235.16439 -93.80797 -125.65470 -696.74133
Hartree 774.60777 1726.23281 601.17341 -52.67609 -77.59657 -480.50222
E(xc) -204.36865 -203.33483 -204.60651 -0.01183 -0.27584 -0.68171
Local -1374.54099 -3629.00986 -961.85863 140.72347 196.77517 1160.17423
n-local 13.28400 15.37174 15.22245 -2.82203 0.79995 2.35944
augment 8.09201 5.80964 8.21535 0.76855 0.25081 0.40789
Kinetic 760.01848 712.84492 767.33861 8.45085 5.70018 13.81098
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.5682212 -4.1197918 -2.1466327 0.6249497 -0.0010158 -1.1727298
in kB -2.5125684 -6.6006370 -3.4392862 1.0012803 -0.0016275 -1.8789211
external PRESSURE = -4.1841639 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
-----------------------------------------------------------------------------------------------
-.543E+02 0.200E+03 0.692E+02 0.609E+02 -.219E+03 -.785E+02 -.662E+01 0.194E+02 0.923E+01 0.189E-03 -.134E-02 -.555E-03
-.971E+02 -.365E+02 0.133E+03 0.915E+02 0.396E+02 -.141E+03 0.534E+01 -.297E+01 0.787E+01 -.962E-04 0.276E-03 -.633E-03
0.622E+02 0.720E+02 -.190E+03 -.549E+02 -.804E+02 0.207E+03 -.729E+01 0.841E+01 -.172E+02 -.837E-04 -.228E-03 0.642E-03
0.969E+02 -.104E+03 0.938E+01 -.874E+02 0.860E+02 -.222E+02 -.964E+01 0.184E+02 0.129E+02 -.198E-03 0.156E-03 -.229E-03
0.116E+03 0.146E+03 -.154E+02 -.119E+03 -.148E+03 0.137E+02 0.191E+01 0.239E+01 0.170E+01 -.970E-04 0.615E-04 0.125E-03
-.172E+03 0.667E+02 0.487E+02 0.176E+03 -.665E+02 -.488E+02 -.376E+01 -.550E+00 0.240E+00 -.178E-03 0.754E-03 -.443E-03
0.103E+03 -.785E+02 -.144E+03 -.105E+03 0.796E+02 0.147E+03 0.223E+01 -.114E+01 -.309E+01 -.327E-04 -.328E-03 0.195E-03
-.527E+02 -.149E+03 0.673E+02 0.614E+02 0.156E+03 -.708E+02 -.839E+01 -.692E+01 0.327E+01 0.275E-03 -.617E-03 -.294E-03
0.112E+02 0.415E+02 -.274E+02 -.112E+02 -.438E+02 0.291E+02 0.133E+00 0.258E+01 -.179E+01 -.197E-04 -.124E-03 0.140E-04
0.460E+02 0.155E+02 0.271E+02 -.484E+02 -.154E+02 -.291E+02 0.246E+01 -.163E+00 0.194E+01 -.105E-03 -.289E-04 -.879E-04
-.317E+02 0.206E+02 0.413E+02 0.330E+02 -.218E+02 -.441E+02 -.130E+01 0.115E+01 0.267E+01 0.108E-03 -.111E-03 -.150E-03
-.470E+02 0.730E+01 -.281E+02 0.491E+02 -.723E+01 0.304E+02 -.203E+01 0.336E-01 -.237E+01 0.145E-03 -.250E-04 0.477E-04
0.521E+02 -.131E+02 -.124E+02 -.554E+02 0.136E+02 0.124E+02 0.317E+01 -.563E+00 0.255E+00 -.121E-03 0.183E-05 0.357E-04
-.949E+01 -.234E+02 -.488E+02 0.110E+02 0.247E+02 0.514E+02 -.155E+01 -.129E+01 -.258E+01 0.375E-04 0.656E-04 0.119E-03
0.105E+02 -.448E+02 0.167E+02 -.114E+02 0.466E+02 -.171E+02 0.107E+01 -.206E+01 0.201E+00 0.116E-04 0.157E-03 -.454E-04
-.130E+02 -.228E+02 0.461E+02 0.138E+02 0.234E+02 -.491E+02 -.596E+00 -.546E+00 0.292E+01 0.873E-04 0.555E-04 -.112E-03
-.390E+02 -.301E+02 -.216E+02 0.412E+02 0.312E+02 0.237E+02 -.205E+01 -.105E+01 -.212E+01 0.302E-04 0.950E-04 -.748E-05
0.430E+02 -.949E+02 0.123E+02 -.452E+02 0.102E+03 -.137E+02 0.187E+01 -.700E+01 0.153E+01 -.589E-04 0.194E-03 -.190E-04
-----------------------------------------------------------------------------------------------
0.251E+02 -.281E+02 -.156E+02 -.853E-13 0.142E-13 0.355E-14 -.251E+02 0.281E+02 0.156E+02 -.107E-03 -.987E-03 -.140E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71200 2.24882 4.89141 -0.027890 0.126659 -0.045523
5.30737 4.81493 4.19918 -0.209915 0.077198 -0.021533
3.26702 3.57106 6.75097 -0.018630 -0.015942 -0.098224
3.43041 5.95798 5.44197 -0.122300 -0.046766 0.104785
3.32621 2.23577 5.75289 -0.156473 0.025796 0.026019
5.89673 3.33300 4.44928 0.033985 -0.273014 0.129219
2.87903 5.14878 6.82709 -0.015975 -0.064720 -0.039947
5.01239 6.47785 4.28576 0.307271 0.159697 -0.258043
3.26271 1.01057 6.61278 0.071812 0.223655 -0.096429
2.14880 2.31703 4.83726 0.051165 -0.045766 0.020354
6.50381 2.79612 3.20487 -0.011594 -0.001754 -0.043974
6.87331 3.32722 5.57434 0.097033 0.100477 -0.002150
1.42145 5.40785 6.73396 -0.114189 -0.100358 0.271402
3.56695 5.74176 7.99686 -0.082559 -0.010411 0.106090
4.01573 7.72607 4.35326 0.134312 -0.211121 -0.177697
5.32115 6.74582 2.84953 0.179558 0.063173 -0.089407
5.98669 6.96194 5.29201 0.180790 0.068752 0.029044
3.16910 6.90262 5.25714 -0.296402 -0.075555 0.186012
-----------------------------------------------------------------------------------
total drift: 0.005306 -0.014440 0.007931
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.1741220093 eV
energy without entropy= -89.1864109450 energy(sigma->0) = -89.17821832
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.965 0.005 4.209
2 1.233 2.980 0.004 4.217
3 1.236 2.969 0.005 4.210
4 1.249 2.960 0.009 4.218
5 0.672 0.949 0.298 1.919
6 0.670 0.958 0.314 1.942
7 0.679 0.955 0.287 1.921
8 0.659 0.902 0.231 1.792
9 0.150 0.001 0.000 0.151
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.150
16 0.152 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.140 0.006 0.000 0.147
--------------------------------------------------
tot 9.14 15.65 1.16 25.95
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.042
User time (sec): 157.294
System time (sec): 0.748
Elapsed time (sec): 158.130
Maximum memory used (kb): 896204.
Average memory used (kb): N/A
Minor page faults: 167475
Major page faults: 0
Voluntary context switches: 2022