./iterations/neb0_image03_iter90_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 00:40:27
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 0.467 0.235 0.484- 5 1.64 6 1.65
2 0.526 0.479 0.387- 6 1.64 8 1.65
3 0.326 0.367 0.674- 7 1.64 5 1.64
4 0.318 0.615 0.587- 18 0.97 7 1.65
5 0.330 0.237 0.573- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.588 0.335 0.434- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.271 0.516 0.711- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.533 0.644 0.384- 15 1.48 16 1.50 17 1.50 2 1.65
9 0.329 0.114 0.658- 5 1.49
10 0.213 0.239 0.480- 5 1.49
11 0.655 0.271 0.318- 6 1.49
12 0.683 0.354 0.548- 6 1.49
13 0.122 0.514 0.723- 7 1.49
14 0.335 0.558 0.838- 7 1.49
15 0.398 0.701 0.362- 8 1.48
16 0.620 0.687 0.269- 8 1.50
17 0.594 0.696 0.511- 8 1.50
18 0.302 0.710 0.590- 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)
0.467285540 0.235041850 0.483710240
0.526200360 0.479287060 0.386779700
0.325830660 0.366834850 0.673575030
0.317955830 0.614690490 0.586523780
0.329650230 0.236626940 0.573374780
0.587975510 0.335338180 0.434074920
0.270855120 0.516434940 0.710941120
0.533261190 0.644153170 0.384159790
0.328781250 0.114165570 0.658055240
0.213262530 0.238958550 0.480318770
0.655126650 0.270888550 0.318294660
0.682587220 0.354224400 0.547760970
0.122307550 0.514066960 0.722587230
0.335486930 0.558117890 0.838153800
0.398044740 0.701420360 0.362239160
0.619644640 0.686656670 0.269280310
0.593651920 0.695570590 0.511477520
0.302178250 0.710040950 0.589750980
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)
0.46728554 0.23504185 0.48371024
0.52620036 0.47928706 0.38677970
0.32583066 0.36683485 0.67357503
0.31795583 0.61469049 0.58652378
0.32965023 0.23662694 0.57337478
0.58797551 0.33533818 0.43407492
0.27085512 0.51643494 0.71094112
0.53326119 0.64415317 0.38415979
0.32878125 0.11416557 0.65805524
0.21326253 0.23895855 0.48031877
0.65512665 0.27088855 0.31829466
0.68258722 0.35422440 0.54776097
0.12230755 0.51406696 0.72258723
0.33548693 0.55811789 0.83815380
0.39804474 0.70142036 0.36223916
0.61964464 0.68665667 0.26928031
0.59365192 0.69557059 0.51147752
0.30217825 0.71004095 0.58975098
position of ions in cartesian coordinates (Angst):
4.67285540 2.35041850 4.83710240
5.26200360 4.79287060 3.86779700
3.25830660 3.66834850 6.73575030
3.17955830 6.14690490 5.86523780
3.29650230 2.36626940 5.73374780
5.87975510 3.35338180 4.34074920
2.70855120 5.16434940 7.10941120
5.33261190 6.44153170 3.84159790
3.28781250 1.14165570 6.58055240
2.13262530 2.38958550 4.80318770
6.55126650 2.70888550 3.18294660
6.82587220 3.54224400 5.47760970
1.22307550 5.14066960 7.22587230
3.35486930 5.58117890 8.38153800
3.98044740 7.01420360 3.62239160
6.19644640 6.86656670 2.69280310
5.93651920 6.95570590 5.11477520
3.02178250 7.10040950 5.89750980
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1338
Maximum index for augmentation-charges 4067 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3671513E+03 (-0.1432039E+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 = 969.21229981
-Hartree energ DENC = -2763.09959516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98012835
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00555393
eigenvalues EBANDS = -271.66078153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.15131552 eV
energy without entropy = 367.15686945 energy(sigma->0) = 367.15316683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3639100E+03 (-0.3506149E+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 = 969.21229981
-Hartree energ DENC = -2763.09959516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98012835
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145006
eigenvalues EBANDS = -635.57782952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.24127153 eV
energy without entropy = 3.23982147 energy(sigma->0) = 3.24078818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9880740E+02 (-0.9848902E+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 = 969.21229981
-Hartree energ DENC = -2763.09959516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98012835
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02350451
eigenvalues EBANDS = -734.40728448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56612899 eV
energy without entropy = -95.58963350 energy(sigma->0) = -95.57396382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4575484E+01 (-0.4565884E+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 = 969.21229981
-Hartree energ DENC = -2763.09959516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98012835
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03018010
eigenvalues EBANDS = -738.98944365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14161257 eV
energy without entropy = -100.17179267 energy(sigma->0) = -100.15167260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8934927E-01 (-0.8931252E-01)
number of electron 49.9999853 magnetization
augmentation part 2.6731279 magnetization
Broyden mixing:
rms(total) = 0.22212E+01 rms(broyden)= 0.22201E+01
rms(prec ) = 0.27319E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.21229981
-Hartree energ DENC = -2763.09959516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98012835
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02968261
eigenvalues EBANDS = -739.07829543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23096183 eV
energy without entropy = -100.26064444 energy(sigma->0) = -100.24085604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8582439E+01 (-0.3066774E+01)
number of electron 49.9999880 magnetization
augmentation part 2.1142316 magnetization
Broyden mixing:
rms(total) = 0.11619E+01 rms(broyden)= 0.11615E+01
rms(prec ) = 0.12985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1756
1.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.21229981
-Hartree energ DENC = -2866.19967014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67617514
PAW double counting = 3103.39725943 -3041.81132415
entropy T*S EENTRO = 0.02634517
eigenvalues EBANDS = -632.58475929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64852285 eV
energy without entropy = -91.67486802 energy(sigma->0) = -91.65730457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8427497E+00 (-0.1826228E+00)
number of electron 49.9999883 magnetization
augmentation part 2.0265799 magnetization
Broyden mixing:
rms(total) = 0.48219E+00 rms(broyden)= 0.48213E+00
rms(prec ) = 0.59188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2696
1.1413 1.3978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.21229981
-Hartree energ DENC = -2893.21398088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.78653973
PAW double counting = 4725.66194542 -4664.19638640
entropy T*S EENTRO = 0.02599389
eigenvalues EBANDS = -606.71733593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80577316 eV
energy without entropy = -90.83176705 energy(sigma->0) = -90.81443779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4025657E+00 (-0.5646228E-01)
number of electron 49.9999882 magnetization
augmentation part 2.0492516 magnetization
Broyden mixing:
rms(total) = 0.16569E+00 rms(broyden)= 0.16567E+00
rms(prec ) = 0.23162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
2.1908 1.1026 1.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.21229981
-Hartree energ DENC = -2908.72861746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.03526145
PAW double counting = 5442.22482416 -5380.76416314
entropy T*S EENTRO = 0.02559421
eigenvalues EBANDS = -592.04355764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40320742 eV
energy without entropy = -90.42880163 energy(sigma->0) = -90.41173882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.9525104E-01 (-0.1356443E-01)
number of electron 49.9999882 magnetization
augmentation part 2.0530974 magnetization
Broyden mixing:
rms(total) = 0.44189E-01 rms(broyden)= 0.44165E-01
rms(prec ) = 0.91800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4613
2.3278 1.1332 1.1332 1.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.21229981
-Hartree energ DENC = -2924.90478317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04940660
PAW double counting = 5739.48173663 -5678.07427476
entropy T*S EENTRO = 0.02471748
eigenvalues EBANDS = -576.73221016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30795638 eV
energy without entropy = -90.33267386 energy(sigma->0) = -90.31619554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8030796E-02 (-0.4346848E-02)
number of electron 49.9999882 magnetization
augmentation part 2.0432425 magnetization
Broyden mixing:
rms(total) = 0.33154E-01 rms(broyden)= 0.33139E-01
rms(prec ) = 0.61066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4895
2.1586 2.1586 0.8973 1.1165 1.1165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.21229981
-Hartree energ DENC = -2932.91693776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38271065
PAW double counting = 5770.25733986 -5708.86372781
entropy T*S EENTRO = 0.02470376
eigenvalues EBANDS = -569.03146529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29992558 eV
energy without entropy = -90.32462934 energy(sigma->0) = -90.30816017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3369571E-02 (-0.7010107E-03)
number of electron 49.9999882 magnetization
augmentation part 2.0463039 magnetization
Broyden mixing:
rms(total) = 0.11417E-01 rms(broyden)= 0.11411E-01
rms(prec ) = 0.34850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5289
2.6664 2.2970 0.9880 0.9880 1.1170 1.1170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.21229981
-Hartree energ DENC = -2935.13542012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37491638
PAW double counting = 5723.68469001 -5662.25729450
entropy T*S EENTRO = 0.02553968
eigenvalues EBANDS = -566.84317762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30329515 eV
energy without entropy = -90.32883483 energy(sigma->0) = -90.31180838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2254340E-02 (-0.3745801E-03)
number of electron 49.9999882 magnetization
augmentation part 2.0470493 magnetization
Broyden mixing:
rms(total) = 0.11190E-01 rms(broyden)= 0.11188E-01
rms(prec ) = 0.23874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6038
2.9347 2.6870 1.2273 1.2273 0.9718 1.0891 1.0891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.21229981
-Hartree energ DENC = -2938.18005324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46332906
PAW double counting = 5721.83364564 -5660.39649489
entropy T*S EENTRO = 0.02534798
eigenvalues EBANDS = -563.89877505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30554949 eV
energy without entropy = -90.33089748 energy(sigma->0) = -90.31399882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.5009262E-02 (-0.2349349E-03)
number of electron 49.9999882 magnetization
augmentation part 2.0467891 magnetization
Broyden mixing:
rms(total) = 0.82699E-02 rms(broyden)= 0.82651E-02
rms(prec ) = 0.14165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6775
3.6627 2.5154 2.1668 0.9082 1.0833 1.0833 1.0003 1.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.21229981
-Hartree energ DENC = -2939.94401332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46691117
PAW double counting = 5704.91946138 -5643.47350105
entropy T*S EENTRO = 0.02488630
eigenvalues EBANDS = -562.15175424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31055876 eV
energy without entropy = -90.33544506 energy(sigma->0) = -90.31885419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2850269E-02 (-0.6817900E-04)
number of electron 49.9999882 magnetization
augmentation part 2.0457983 magnetization
Broyden mixing:
rms(total) = 0.51849E-02 rms(broyden)= 0.51839E-02
rms(prec ) = 0.87310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7881
4.6828 2.6243 2.3177 1.1883 1.1883 0.9234 1.0743 1.0470 1.0470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.21229981
-Hartree energ DENC = -2940.95899223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49819122
PAW double counting = 5716.42120273 -5654.97658323
entropy T*S EENTRO = 0.02503074
eigenvalues EBANDS = -561.16970925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31340902 eV
energy without entropy = -90.33843977 energy(sigma->0) = -90.32175261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2790116E-02 (-0.8485820E-04)
number of electron 49.9999882 magnetization
augmentation part 2.0459185 magnetization
Broyden mixing:
rms(total) = 0.34237E-02 rms(broyden)= 0.34191E-02
rms(prec ) = 0.54436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8110
5.3954 2.5981 2.3300 1.4413 0.9762 0.9762 1.1497 1.1497 1.0466 1.0466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.21229981
-Hartree energ DENC = -2941.26796621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49458364
PAW double counting = 5712.38323649 -5650.93844921
entropy T*S EENTRO = 0.02520573
eigenvalues EBANDS = -560.86026060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31619914 eV
energy without entropy = -90.34140487 energy(sigma->0) = -90.32460105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1217558E-02 (-0.1513703E-04)
number of electron 49.9999882 magnetization
augmentation part 2.0462023 magnetization
Broyden mixing:
rms(total) = 0.14547E-02 rms(broyden)= 0.14543E-02
rms(prec ) = 0.27583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9342
6.1065 3.1790 2.5192 1.9677 1.0568 1.0568 1.1801 1.1801 0.9265 1.0862
1.0179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.21229981
-Hartree energ DENC = -2941.23061435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48760247
PAW double counting = 5713.25898172 -5651.81377195
entropy T*S EENTRO = 0.02514595
eigenvalues EBANDS = -560.89221155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31741670 eV
energy without entropy = -90.34256265 energy(sigma->0) = -90.32579868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.9218617E-03 (-0.1568442E-04)
number of electron 49.9999882 magnetization
augmentation part 2.0461911 magnetization
Broyden mixing:
rms(total) = 0.10710E-02 rms(broyden)= 0.10698E-02
rms(prec ) = 0.15837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8943
6.4107 3.1365 2.4080 2.2184 1.0397 1.0397 1.2358 0.9289 1.0374 1.0374
1.1196 1.1196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.21229981
-Hartree energ DENC = -2941.26350213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48417846
PAW double counting = 5714.06649955 -5652.62146197
entropy T*S EENTRO = 0.02515153
eigenvalues EBANDS = -560.85665501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31833856 eV
energy without entropy = -90.34349009 energy(sigma->0) = -90.32672240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2350120E-03 (-0.1635216E-05)
number of electron 49.9999882 magnetization
augmentation part 2.0461413 magnetization
Broyden mixing:
rms(total) = 0.53285E-03 rms(broyden)= 0.53276E-03
rms(prec ) = 0.85573E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0141
7.2556 3.8193 2.4848 2.4848 1.5813 1.0622 1.0622 1.1799 1.1799 1.1887
0.9473 0.9688 0.9688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.21229981
-Hartree energ DENC = -2941.24346442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48305192
PAW double counting = 5713.65897087 -5652.21390316
entropy T*S EENTRO = 0.02513772
eigenvalues EBANDS = -560.87581751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31857357 eV
energy without entropy = -90.34371129 energy(sigma->0) = -90.32695281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 575
total energy-change (2. order) :-0.1501576E-03 (-0.3533092E-05)
number of electron 49.9999882 magnetization
augmentation part 2.0461352 magnetization
Broyden mixing:
rms(total) = 0.72540E-03 rms(broyden)= 0.72478E-03
rms(prec ) = 0.96173E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8772
7.2390 3.8391 2.4612 2.4612 1.5361 1.0596 1.0596 1.1759 1.1759 1.1814
0.9443 0.9532 0.9532 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.21229981
-Hartree energ DENC = -2941.23816930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48268828
PAW double counting = 5713.57351708 -5652.12835110
entropy T*S EENTRO = 0.02514711
eigenvalues EBANDS = -560.88100680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31872373 eV
energy without entropy = -90.34387085 energy(sigma->0) = -90.32710610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1424483E-05 (-0.2350570E-06)
number of electron 49.9999882 magnetization
augmentation part 2.0461352 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.21229981
-Hartree energ DENC = -2941.24058929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48285638
PAW double counting = 5713.62770331 -5652.18258215
entropy T*S EENTRO = 0.02515086
eigenvalues EBANDS = -560.87871528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31872516 eV
energy without entropy = -90.34387601 energy(sigma->0) = -90.32710877
--------------------------------------------------------------------------------------------------------
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 -79.6449 2 -79.5475 3 -79.7016 4 -79.6879 5 -93.1486
6 -93.0379 7 -93.0058 8 -92.5696 9 -39.7150 10 -39.6793
11 -39.6041 12 -39.5856 13 -39.5181 14 -39.5310 15 -39.5286
16 -39.3631 17 -39.5072 18 -44.1217
E-fermi : -5.6992 XC(G=0): -2.6256 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2890 2.00000
2 -23.9817 2.00000
3 -23.6205 2.00000
4 -23.2993 2.00000
5 -14.0535 2.00000
6 -13.3824 2.00000
7 -12.5279 2.00000
8 -11.4832 2.00000
9 -10.4307 2.00000
10 -9.9868 2.00000
11 -9.4134 2.00000
12 -9.3044 2.00000
13 -8.8724 2.00000
14 -8.6959 2.00000
15 -8.3771 2.00000
16 -8.1647 2.00000
17 -7.8251 2.00000
18 -7.3020 2.00000
19 -7.2247 2.00000
20 -7.0539 2.00000
21 -6.7991 2.00000
22 -6.2726 2.00039
23 -6.2354 2.00099
24 -5.9878 2.06022
25 -5.8423 1.93020
26 -0.0074 0.00000
27 0.2104 0.00000
28 0.4381 0.00000
29 0.6404 0.00000
30 0.8896 0.00000
31 1.2577 0.00000
32 1.3790 0.00000
33 1.4723 0.00000
34 1.6025 0.00000
35 1.7305 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2894 2.00000
2 -23.9823 2.00000
3 -23.6209 2.00000
4 -23.2999 2.00000
5 -14.0537 2.00000
6 -13.3828 2.00000
7 -12.5283 2.00000
8 -11.4839 2.00000
9 -10.4296 2.00000
10 -9.9877 2.00000
11 -9.4155 2.00000
12 -9.3048 2.00000
13 -8.8718 2.00000
14 -8.6959 2.00000
15 -8.3775 2.00000
16 -8.1653 2.00000
17 -7.8258 2.00000
18 -7.3028 2.00000
19 -7.2260 2.00000
20 -7.0562 2.00000
21 -6.8001 2.00000
22 -6.2724 2.00039
23 -6.2360 2.00098
24 -5.9841 2.06170
25 -5.8484 1.94976
26 0.1220 0.00000
27 0.2523 0.00000
28 0.4460 0.00000
29 0.6518 0.00000
30 0.7880 0.00000
31 0.9941 0.00000
32 1.3570 0.00000
33 1.4080 0.00000
34 1.6465 0.00000
35 1.8187 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2895 2.00000
2 -23.9821 2.00000
3 -23.6210 2.00000
4 -23.2999 2.00000
5 -14.0529 2.00000
6 -13.3826 2.00000
7 -12.5307 2.00000
8 -11.4841 2.00000
9 -10.4261 2.00000
10 -9.9872 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.671 -16.751 -0.048 -0.019 0.009 0.060 0.024 -0.011
-16.751 20.554 0.061 0.025 -0.011 -0.076 -0.031 0.014
-0.048 0.061 -10.248 0.016 -0.040 12.659 -0.022 0.053
-0.019 0.025 0.016 -10.247 0.063 -0.022 12.657 -0.084
0.009 -0.011 -0.040 0.063 -10.327 0.053 -0.084 12.764
0.060 -0.076 12.659 -0.022 0.053 -15.555 0.029 -0.072
0.024 -0.031 -0.022 12.657 -0.084 0.029 -15.553 0.113
-0.011 0.014 0.053 -0.084 12.764 -0.072 0.113 -15.697
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.166 0.066 -0.030 0.067 0.027 -0.012
0.570 0.140 0.155 0.062 -0.028 0.031 0.013 -0.006
0.166 0.155 2.281 -0.033 0.079 0.290 -0.022 0.055
0.066 0.062 -0.033 2.290 -0.123 -0.022 0.290 -0.086
-0.030 -0.028 0.079 -0.123 2.438 0.055 -0.087 0.397
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0.027 0.013 -0.022 0.290 -0.087 -0.006 0.043 -0.024
-0.012 -0.006 0.055 -0.086 0.397 0.016 -0.024 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 -91.53717 1156.88258 -96.13518 -56.43676 -84.27041 -657.89229
Hartree 698.91756 1523.01897 719.30751 -39.78366 -53.04081 -471.46346
E(xc) -204.48240 -203.29335 -204.48272 -0.04355 -0.06840 -0.41691
Local -1201.62358 -3214.63232 -1219.72277 91.84819 135.42827 1115.75576
n-local 16.43206 16.07237 16.13801 -0.34836 -0.30700 0.27856
augment 8.15409 5.53103 8.18747 0.28481 0.10388 0.51967
Kinetic 763.82595 705.83152 766.37779 4.55597 2.02408 12.68091
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7804341 -3.0561492 -2.7968466 0.0766499 -0.1303887 -0.5377677
in kB -4.4547485 -4.8964930 -4.4810443 0.1228067 -0.2089059 -0.8615992
external PRESSURE = -4.6107619 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
-----------------------------------------------------------------------------------------------
-.452E+02 0.193E+03 0.605E+02 0.487E+02 -.212E+03 -.684E+02 -.356E+01 0.195E+02 0.791E+01 0.143E-02 -.223E-02 -.712E-03
-.382E+02 -.394E+02 0.135E+03 0.245E+02 0.358E+02 -.144E+03 0.138E+02 0.358E+01 0.896E+01 0.148E-02 0.622E-04 0.214E-02
0.374E+02 0.673E+02 -.159E+03 -.269E+02 -.717E+02 0.171E+03 -.104E+02 0.429E+01 -.125E+02 0.604E-03 -.103E-03 0.278E-03
0.495E+02 -.133E+03 0.290E+02 -.341E+02 0.112E+03 -.545E+02 -.153E+02 0.209E+02 0.255E+02 0.108E-02 0.410E-03 0.187E-03
0.112E+03 0.141E+03 -.902E+01 -.115E+03 -.143E+03 0.852E+01 0.254E+01 0.233E+01 0.547E+00 0.252E-02 0.450E-03 -.549E-03
-.168E+03 0.607E+02 0.363E+02 0.171E+03 -.612E+02 -.362E+02 -.374E+01 0.490E+00 -.972E-01 -.453E-03 -.551E-02 0.211E-02
0.100E+03 -.574E+02 -.149E+03 -.102E+03 0.592E+02 0.151E+03 0.179E+01 -.180E+01 -.251E+01 0.653E-03 -.870E-03 -.606E-03
-.471E+02 -.145E+03 0.549E+02 0.477E+02 0.149E+03 -.556E+02 -.508E+00 -.394E+01 0.635E+00 0.389E-03 0.397E-02 0.180E-03
0.943E+01 0.428E+02 -.268E+02 -.943E+01 -.454E+02 0.286E+02 0.115E-01 0.259E+01 -.181E+01 0.120E-03 -.607E-05 -.484E-04
0.451E+02 0.156E+02 0.272E+02 -.475E+02 -.156E+02 -.291E+02 0.245E+01 -.463E-01 0.199E+01 0.887E-04 -.229E-04 0.333E-04
-.326E+02 0.239E+02 0.373E+02 0.340E+02 -.253E+02 -.398E+02 -.144E+01 0.138E+01 0.250E+01 0.472E-04 -.479E-03 0.101E-03
-.453E+02 0.254E+01 -.286E+02 0.473E+02 -.210E+01 0.310E+02 -.198E+01 -.380E+00 -.240E+01 -.699E-04 -.284E-03 0.717E-04
0.496E+02 -.539E+01 -.168E+02 -.528E+02 0.534E+01 0.171E+02 0.314E+01 0.553E-01 -.239E+00 -.468E-04 -.155E-03 0.879E-04
-.865E+01 -.173E+02 -.476E+02 0.100E+02 0.182E+02 0.504E+02 -.140E+01 -.880E+00 -.272E+01 -.233E-04 -.364E-04 -.771E-04
0.257E+02 -.306E+02 0.249E+02 -.285E+02 0.318E+02 -.255E+02 0.289E+01 -.117E+01 0.456E+00 0.132E-03 0.280E-03 0.114E-03
-.256E+02 -.223E+02 0.331E+02 0.274E+02 0.231E+02 -.354E+02 -.174E+01 -.875E+00 0.234E+01 0.178E-03 0.397E-03 -.669E-04
-.290E+02 -.289E+02 -.234E+02 0.301E+02 0.299E+02 0.259E+02 -.122E+01 -.103E+01 -.259E+01 -.909E-04 0.181E-03 -.613E-04
0.236E+02 -.104E+03 -.450E+01 -.249E+02 0.112E+03 0.460E+01 0.125E+01 -.830E+01 -.395E-01 0.222E-03 -.468E-03 0.433E-04
-----------------------------------------------------------------------------------------------
0.135E+02 -.367E+02 -.259E+02 0.746E-13 -.142E-13 -.933E-13 -.135E+02 0.366E+02 0.259E+02 0.826E-02 -.441E-02 0.323E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67286 2.35042 4.83710 -0.017940 0.026771 0.008280
5.26200 4.79287 3.86780 0.049411 -0.024745 -0.036297
3.25831 3.66835 6.73575 0.000783 -0.135044 -0.064508
3.17956 6.14690 5.86524 -0.000639 -0.109691 0.008754
3.29650 2.36627 5.73375 0.001317 0.047837 0.043506
5.87976 3.35338 4.34075 -0.007961 0.035540 -0.010798
2.70855 5.16435 7.10941 -0.035134 -0.004624 0.075836
5.33261 6.44153 3.84160 0.146605 0.057297 -0.016602
3.28781 1.14166 6.58055 0.013310 0.011515 -0.021976
2.13263 2.38959 4.80319 -0.024066 0.021836 0.027295
6.55127 2.70889 3.18295 -0.022974 -0.036594 -0.012140
6.82587 3.54224 5.47761 0.020884 0.061127 -0.000601
1.22308 5.14067 7.22587 -0.011081 0.000172 0.020911
3.35487 5.58118 8.38154 -0.023386 -0.011634 0.054659
3.98045 7.01420 3.62239 0.009763 0.027041 -0.082155
6.19645 6.86657 2.69280 0.023949 -0.053129 0.061134
5.93652 6.95571 5.11478 -0.053005 -0.004180 -0.114521
3.02178 7.10041 5.89751 -0.069835 0.090505 0.059223
-----------------------------------------------------------------------------------
total drift: 0.019017 -0.025121 0.016314
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3187251556 eV
energy without entropy= -90.3438760127 energy(sigma->0) = -90.32710877
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.970 0.005 4.213
2 1.232 2.977 0.005 4.214
3 1.233 2.980 0.005 4.218
4 1.243 2.956 0.010 4.210
5 0.671 0.955 0.306 1.932
6 0.671 0.958 0.308 1.937
7 0.673 0.963 0.303 1.940
8 0.686 0.970 0.203 1.859
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 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 149.160
User time (sec): 147.976
System time (sec): 1.183
Elapsed time (sec): 149.362
Maximum memory used (kb): 888388.
Average memory used (kb): N/A
Minor page faults: 150480
Major page faults: 0
Voluntary context switches: 2482