./iterations/neb0_image08_iter70_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 2024.09.29 23:44:38
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.217 0.488- 6 1.64 5 1.64
2 0.556 0.459 0.402- 8 1.64 6 1.64
3 0.331 0.354 0.674- 5 1.64 7 1.65
4 0.367 0.586 0.544- 8 1.64 7 1.64
5 0.334 0.221 0.578- 9 1.48 10 1.48 3 1.64 1 1.64
6 0.602 0.307 0.444- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.298 0.516 0.675- 13 1.48 14 1.49 4 1.64 3 1.65
8 0.503 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.331 0.102 0.666- 5 1.48
10 0.218 0.225 0.486- 5 1.48
11 0.663 0.244 0.324- 6 1.48
12 0.696 0.317 0.558- 6 1.49
13 0.152 0.538 0.665- 7 1.48
14 0.356 0.573 0.799- 7 1.49
15 0.333 0.838 0.415- 18 0.76
16 0.473 0.684 0.332- 8 1.48
17 0.606 0.670 0.539- 8 1.49
18 0.318 0.817 0.486- 15 0.76
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)
0.471957070 0.217373040 0.488461600
0.556402160 0.458760030 0.401789790
0.330927690 0.354160380 0.674413040
0.366850180 0.586487100 0.543651210
0.334158300 0.221153190 0.578131040
0.601841390 0.306567830 0.443964890
0.298066850 0.515510320 0.675021620
0.503434090 0.604532350 0.454036770
0.331069190 0.101742180 0.665729920
0.218073200 0.225012210 0.485729410
0.662868370 0.243900830 0.324347370
0.696239430 0.316942940 0.558380190
0.151691370 0.537731780 0.664945150
0.355717110 0.573372380 0.799155990
0.333221370 0.837918220 0.415288590
0.473343400 0.683889490 0.332220270
0.606397490 0.670236590 0.539430290
0.317827470 0.817227120 0.486360860
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)
0.47195707 0.21737304 0.48846160
0.55640216 0.45876003 0.40178979
0.33092769 0.35416038 0.67441304
0.36685018 0.58648710 0.54365121
0.33415830 0.22115319 0.57813104
0.60184139 0.30656783 0.44396489
0.29806685 0.51551032 0.67502162
0.50343409 0.60453235 0.45403677
0.33106919 0.10174218 0.66572992
0.21807320 0.22501221 0.48572941
0.66286837 0.24390083 0.32434737
0.69623943 0.31694294 0.55838019
0.15169137 0.53773178 0.66494515
0.35571711 0.57337238 0.79915599
0.33322137 0.83791822 0.41528859
0.47334340 0.68388949 0.33222027
0.60639749 0.67023659 0.53943029
0.31782747 0.81722712 0.48636086
position of ions in cartesian coordinates (Angst):
4.71957070 2.17373040 4.88461600
5.56402160 4.58760030 4.01789790
3.30927690 3.54160380 6.74413040
3.66850180 5.86487100 5.43651210
3.34158300 2.21153190 5.78131040
6.01841390 3.06567830 4.43964890
2.98066850 5.15510320 6.75021620
5.03434090 6.04532350 4.54036770
3.31069190 1.01742180 6.65729920
2.18073200 2.25012210 4.85729410
6.62868370 2.43900830 3.24347370
6.96239430 3.16942940 5.58380190
1.51691370 5.37731780 6.64945150
3.55717110 5.73372380 7.99155990
3.33221370 8.37918220 4.15288590
4.73343400 6.83889490 3.32220270
6.06397490 6.70236590 5.39430290
3.17827470 8.17227120 4.86360860
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1340
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 : 624
total energy-change (2. order) : 0.3766974E+03 (-0.1428417E+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 = 1106.50343894
-Hartree energ DENC = -2896.48288727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26920384
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00631465
eigenvalues EBANDS = -266.32344903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.69743912 eV
energy without entropy = 376.69112446 energy(sigma->0) = 376.69533423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3719491E+03 (-0.3574160E+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 = 1106.50343894
-Hartree energ DENC = -2896.48288727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26920384
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00251567
eigenvalues EBANDS = -638.26874878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.74834038 eV
energy without entropy = 4.74582472 energy(sigma->0) = 4.74750183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1014403E+03 (-0.1011052E+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 = 1106.50343894
-Hartree energ DENC = -2896.48288727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26920384
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01482472
eigenvalues EBANDS = -739.72137861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69198040 eV
energy without entropy = -96.70680511 energy(sigma->0) = -96.69692197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4443979E+01 (-0.4433656E+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 = 1106.50343894
-Hartree energ DENC = -2896.48288727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26920384
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01961263
eigenvalues EBANDS = -744.17014592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13595979 eV
energy without entropy = -101.15557243 energy(sigma->0) = -101.14249734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8660615E-01 (-0.8656887E-01)
number of electron 49.9999922 magnetization
augmentation part 2.6986657 magnetization
Broyden mixing:
rms(total) = 0.22769E+01 rms(broyden)= 0.22760E+01
rms(prec ) = 0.27786E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50343894
-Hartree energ DENC = -2896.48288727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26920384
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01922123
eigenvalues EBANDS = -744.25636068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22256595 eV
energy without entropy = -101.24178718 energy(sigma->0) = -101.22897303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8646733E+01 (-0.3081216E+01)
number of electron 49.9999931 magnetization
augmentation part 2.1320378 magnetization
Broyden mixing:
rms(total) = 0.11934E+01 rms(broyden)= 0.11930E+01
rms(prec ) = 0.13259E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1950
1.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50343894
-Hartree energ DENC = -2998.58556662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.07321452
PAW double counting = 3168.67139620 -3107.06712863
entropy T*S EENTRO = 0.01811699
eigenvalues EBANDS = -638.82445587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57583327 eV
energy without entropy = -92.59395026 energy(sigma->0) = -92.58187227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8728508E+00 (-0.1693317E+00)
number of electron 49.9999931 magnetization
augmentation part 2.0448203 magnetization
Broyden mixing:
rms(total) = 0.48139E+00 rms(broyden)= 0.48132E+00
rms(prec ) = 0.58605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
1.1133 1.4446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50343894
-Hartree energ DENC = -3025.51356551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.25784441
PAW double counting = 4908.87533707 -4847.40328416
entropy T*S EENTRO = 0.01581359
eigenvalues EBANDS = -613.07371803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70298249 eV
energy without entropy = -91.71879608 energy(sigma->0) = -91.70825369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3811325E+00 (-0.5549101E-01)
number of electron 49.9999931 magnetization
augmentation part 2.0644046 magnetization
Broyden mixing:
rms(total) = 0.16277E+00 rms(broyden)= 0.16275E+00
rms(prec ) = 0.22298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4713
2.1923 1.1108 1.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50343894
-Hartree energ DENC = -3041.38279801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.55567398
PAW double counting = 5686.87782355 -5625.41746623
entropy T*S EENTRO = 0.01435986
eigenvalues EBANDS = -598.10803324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32184996 eV
energy without entropy = -91.33620982 energy(sigma->0) = -91.32663658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8451630E-01 (-0.1308218E-01)
number of electron 49.9999932 magnetization
augmentation part 2.0664910 magnetization
Broyden mixing:
rms(total) = 0.42589E-01 rms(broyden)= 0.42566E-01
rms(prec ) = 0.87007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5984
2.4720 1.0965 1.0965 1.7284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50343894
-Hartree energ DENC = -3057.32233184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55469399
PAW double counting = 5994.83388932 -5933.42751498
entropy T*S EENTRO = 0.01425463
eigenvalues EBANDS = -583.02891491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23733366 eV
energy without entropy = -91.25158828 energy(sigma->0) = -91.24208520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9586203E-02 (-0.4854701E-02)
number of electron 49.9999932 magnetization
augmentation part 2.0555677 magnetization
Broyden mixing:
rms(total) = 0.31222E-01 rms(broyden)= 0.31209E-01
rms(prec ) = 0.54205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6565
2.5070 2.5070 0.9493 1.1596 1.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50343894
-Hartree energ DENC = -3067.81386042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96320378
PAW double counting = 6009.59264960 -5948.20158019
entropy T*S EENTRO = 0.01456828
eigenvalues EBANDS = -572.92131864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22774745 eV
energy without entropy = -91.24231574 energy(sigma->0) = -91.23260355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4921948E-02 (-0.1542374E-02)
number of electron 49.9999932 magnetization
augmentation part 2.0637691 magnetization
Broyden mixing:
rms(total) = 0.16662E-01 rms(broyden)= 0.16654E-01
rms(prec ) = 0.31277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6751
2.8228 1.9974 1.9974 0.9394 1.1468 1.1468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50343894
-Hartree energ DENC = -3068.85952957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84629895
PAW double counting = 5915.92508233 -5854.48280014
entropy T*S EENTRO = 0.01450098
eigenvalues EBANDS = -571.81481208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23266940 eV
energy without entropy = -91.24717038 energy(sigma->0) = -91.23750306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2753125E-02 (-0.3152031E-03)
number of electron 49.9999932 magnetization
augmentation part 2.0644095 magnetization
Broyden mixing:
rms(total) = 0.13300E-01 rms(broyden)= 0.13299E-01
rms(prec ) = 0.21253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8118
3.7586 2.6050 1.9783 0.9657 1.0659 1.1546 1.1546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50343894
-Hartree energ DENC = -3071.81999666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94693086
PAW double counting = 5939.37207211 -5877.92748509
entropy T*S EENTRO = 0.01444460
eigenvalues EBANDS = -568.95997847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23542253 eV
energy without entropy = -91.24986712 energy(sigma->0) = -91.24023739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.4023520E-02 (-0.2733620E-03)
number of electron 49.9999932 magnetization
augmentation part 2.0601839 magnetization
Broyden mixing:
rms(total) = 0.52441E-02 rms(broyden)= 0.52367E-02
rms(prec ) = 0.93343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8315
4.3226 2.4985 2.2509 1.2855 0.9710 1.0473 1.1381 1.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50343894
-Hartree energ DENC = -3073.70623519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97883314
PAW double counting = 5946.83212487 -5885.39263472
entropy T*S EENTRO = 0.01451045
eigenvalues EBANDS = -567.10463474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23944605 eV
energy without entropy = -91.25395650 energy(sigma->0) = -91.24428286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2872154E-02 (-0.4754147E-04)
number of electron 49.9999932 magnetization
augmentation part 2.0604293 magnetization
Broyden mixing:
rms(total) = 0.34364E-02 rms(broyden)= 0.34355E-02
rms(prec ) = 0.57480E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9927
5.7880 2.7385 2.4704 1.6788 0.9168 1.0752 1.0752 1.0959 1.0959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50343894
-Hartree energ DENC = -3074.17878344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98334737
PAW double counting = 5951.44943268 -5890.00936305
entropy T*S EENTRO = 0.01454336
eigenvalues EBANDS = -566.64008525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24231820 eV
energy without entropy = -91.25686156 energy(sigma->0) = -91.24716599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2303886E-02 (-0.2207350E-04)
number of electron 49.9999932 magnetization
augmentation part 2.0603753 magnetization
Broyden mixing:
rms(total) = 0.29941E-02 rms(broyden)= 0.29939E-02
rms(prec ) = 0.41512E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9577
6.1888 2.7567 2.3396 1.9287 1.1485 1.1485 0.9374 0.9374 1.0958 1.0958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50343894
-Hartree energ DENC = -3074.41283481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98417424
PAW double counting = 5951.49823089 -5890.05990622
entropy T*S EENTRO = 0.01454061
eigenvalues EBANDS = -566.40741693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24462208 eV
energy without entropy = -91.25916269 energy(sigma->0) = -91.24946895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.8867395E-03 (-0.1697987E-04)
number of electron 49.9999932 magnetization
augmentation part 2.0613634 magnetization
Broyden mixing:
rms(total) = 0.11729E-02 rms(broyden)= 0.11710E-02
rms(prec ) = 0.19780E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0445
6.9461 3.2611 2.5461 2.0306 1.3767 0.9359 0.9359 1.1424 1.1424 1.0862
1.0862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50343894
-Hartree energ DENC = -3074.21936808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96996988
PAW double counting = 5944.10463012 -5882.66353026
entropy T*S EENTRO = 0.01451895
eigenvalues EBANDS = -566.59031958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24550882 eV
energy without entropy = -91.26002778 energy(sigma->0) = -91.25034847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 567
total energy-change (2. order) :-0.5430488E-03 (-0.4310565E-05)
number of electron 49.9999932 magnetization
augmentation part 2.0614131 magnetization
Broyden mixing:
rms(total) = 0.13288E-02 rms(broyden)= 0.13287E-02
rms(prec ) = 0.16832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0949
7.3069 3.7614 2.6099 2.3048 1.8409 1.1405 1.1405 1.1159 1.1159 0.9512
0.9512 0.9002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50343894
-Hartree energ DENC = -3074.20788800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96902437
PAW double counting = 5944.33471396 -5882.89382595
entropy T*S EENTRO = 0.01452654
eigenvalues EBANDS = -566.60119294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24605187 eV
energy without entropy = -91.26057842 energy(sigma->0) = -91.25089405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2098294E-03 (-0.2791676E-05)
number of electron 49.9999932 magnetization
augmentation part 2.0611831 magnetization
Broyden mixing:
rms(total) = 0.57182E-03 rms(broyden)= 0.57156E-03
rms(prec ) = 0.71597E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0933
7.5125 4.2878 2.6091 2.5130 1.8309 1.0731 1.0731 1.1525 1.1525 1.0772
1.0772 0.9268 0.9268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50343894
-Hartree energ DENC = -3074.20090212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96933963
PAW double counting = 5945.14467670 -5883.70413762
entropy T*S EENTRO = 0.01453496
eigenvalues EBANDS = -566.60836338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24626170 eV
energy without entropy = -91.26079666 energy(sigma->0) = -91.25110669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.4935687E-04 (-0.6629542E-06)
number of electron 49.9999932 magnetization
augmentation part 2.0610440 magnetization
Broyden mixing:
rms(total) = 0.20247E-03 rms(broyden)= 0.20221E-03
rms(prec ) = 0.29744E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0629
7.6237 4.4229 2.6549 2.3761 1.6924 1.1769 1.1769 1.2212 1.2212 1.2406
1.2406 0.9517 0.9410 0.9410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50343894
-Hartree energ DENC = -3074.20422268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96972280
PAW double counting = 5945.73797943 -5884.29761446
entropy T*S EENTRO = 0.01452982
eigenvalues EBANDS = -566.60529611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24631106 eV
energy without entropy = -91.26084088 energy(sigma->0) = -91.25115433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.2709073E-04 (-0.4385579E-06)
number of electron 49.9999932 magnetization
augmentation part 2.0610324 magnetization
Broyden mixing:
rms(total) = 0.26146E-03 rms(broyden)= 0.26131E-03
rms(prec ) = 0.34096E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0931
7.9163 4.8299 2.8353 2.6929 2.0135 1.9451 0.9919 0.9919 1.1364 1.1364
1.0952 1.0952 0.9270 0.9270 0.8624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50343894
-Hartree energ DENC = -3074.20876540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96996219
PAW double counting = 5945.86509664 -5884.42476141
entropy T*S EENTRO = 0.01452507
eigenvalues EBANDS = -566.60098537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24633815 eV
energy without entropy = -91.26086322 energy(sigma->0) = -91.25117984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1309820E-04 (-0.1786787E-06)
number of electron 49.9999932 magnetization
augmentation part 2.0610133 magnetization
Broyden mixing:
rms(total) = 0.24034E-03 rms(broyden)= 0.24032E-03
rms(prec ) = 0.29774E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0226
7.9150 4.8866 2.8818 2.6509 1.9522 1.9522 1.0449 1.0449 1.1236 1.1236
1.1047 1.1047 0.9264 0.9264 0.8621 0.8621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50343894
-Hartree energ DENC = -3074.20983229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97012769
PAW double counting = 5946.05910245 -5884.61883934
entropy T*S EENTRO = 0.01452774
eigenvalues EBANDS = -566.60002763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24635125 eV
energy without entropy = -91.26087898 energy(sigma->0) = -91.25119383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1117412E-05 (-0.9370006E-07)
number of electron 49.9999932 magnetization
augmentation part 2.0610133 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50343894
-Hartree energ DENC = -3074.20886921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97007741
PAW double counting = 5946.04950127 -5884.60923523
entropy T*S EENTRO = 0.01453095
eigenvalues EBANDS = -566.60094768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24635237 eV
energy without entropy = -91.26088331 energy(sigma->0) = -91.25119601
--------------------------------------------------------------------------------------------------------
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 -79.6972 2 -79.6703 3 -79.7412 4 -79.7043 5 -93.1287
6 -93.0988 7 -93.1807 8 -93.0945 9 -39.7054 10 -39.6688
11 -39.7064 12 -39.6455 13 -39.7519 14 -39.7539 15 -40.3011
16 -39.6419 17 -39.6495 18 -40.3250
E-fermi : -5.7364 XC(G=0): -2.5805 alpha+bet : -1.5350
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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
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-16.762 20.568 0.056 0.027 -0.003 -0.071 -0.034 0.004
-0.044 0.056 -10.252 0.012 -0.038 12.664 -0.016 0.051
-0.021 0.027 0.012 -10.254 0.063 -0.016 12.667 -0.084
0.003 -0.003 -0.038 0.063 -10.345 0.051 -0.084 12.789
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0.027 -0.034 -0.016 12.667 -0.084 0.021 -15.567 0.113
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total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.156 0.072 -0.009 0.063 0.029 -0.004
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0.156 0.144 2.272 -0.028 0.076 0.282 -0.017 0.052
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-0.004 -0.002 0.052 -0.085 0.411 0.015 -0.024 0.077
------------------------ 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 71.23290 1260.11923 -224.85082 -75.28332 -47.55585 -724.28920
Hartree 784.48059 1710.53251 579.18395 -57.22968 -36.61307 -470.75330
E(xc) -204.79237 -204.17006 -204.84783 -0.08823 -0.07246 -0.62389
Local -1436.56316 -3531.72111 -938.69697 131.75019 82.15679 1171.21141
n-local 15.42989 14.71428 15.20777 0.19701 0.40906 0.48926
augment 7.61252 6.97391 7.82590 0.01617 0.00019 0.77921
Kinetic 752.97069 734.65914 755.66261 0.20413 1.63206 23.10118
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0958861 -1.3590532 -2.9823329 -0.4337216 -0.0432713 -0.0853328
in kB -3.3579811 -2.1774443 -4.7782262 -0.6948988 -0.0693283 -0.1367183
external PRESSURE = -3.4378839 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
-----------------------------------------------------------------------------------------------
-.357E+02 0.195E+03 0.653E+02 0.367E+02 -.213E+03 -.740E+02 -.119E+01 0.180E+02 0.880E+01 0.132E-03 -.648E-03 -.292E-03
-.118E+03 -.424E+02 0.170E+03 0.119E+03 0.432E+02 -.189E+03 -.141E+01 -.938E+00 0.190E+02 0.110E-03 0.199E-03 -.532E-03
0.675E+02 0.621E+02 -.193E+03 -.618E+02 -.675E+02 0.212E+03 -.578E+01 0.546E+01 -.186E+02 0.267E-04 -.122E-03 0.748E-03
0.980E+02 -.153E+03 0.124E+02 -.111E+03 0.163E+03 -.206E+02 0.132E+02 -.101E+02 0.824E+01 -.918E-04 0.306E-03 -.267E-04
0.117E+03 0.142E+03 -.161E+02 -.120E+03 -.144E+03 0.159E+02 0.290E+01 0.196E+01 0.832E-01 0.305E-03 0.307E-03 0.176E-03
-.172E+03 0.756E+02 0.403E+02 0.175E+03 -.762E+02 -.399E+02 -.309E+01 0.811E+00 -.385E+00 -.353E-03 -.709E-04 -.270E-04
0.110E+03 -.851E+02 -.138E+03 -.111E+03 0.867E+02 0.140E+03 0.174E+01 -.166E+01 -.210E+01 0.201E-03 -.401E-03 -.210E-04
-.808E+02 -.154E+03 0.566E+02 0.828E+02 0.157E+03 -.573E+02 -.191E+01 -.249E+01 0.674E+00 -.107E-03 -.142E-03 -.115E-04
0.108E+02 0.415E+02 -.296E+02 -.109E+02 -.442E+02 0.315E+02 0.692E-01 0.260E+01 -.191E+01 -.885E-05 -.565E-04 0.395E-04
0.464E+02 0.150E+02 0.268E+02 -.489E+02 -.149E+02 -.288E+02 0.249E+01 -.754E-01 0.199E+01 -.330E-04 -.823E-05 -.109E-04
-.315E+02 0.242E+02 0.393E+02 0.329E+02 -.256E+02 -.419E+02 -.133E+01 0.135E+01 0.262E+01 0.208E-04 -.413E-04 -.686E-04
-.459E+02 0.659E+01 -.295E+02 0.480E+02 -.642E+01 0.320E+02 -.201E+01 -.230E+00 -.243E+01 0.535E-04 -.159E-05 0.571E-04
0.517E+02 -.141E+02 -.104E+02 -.549E+02 0.146E+02 0.102E+02 0.316E+01 -.484E+00 0.229E+00 -.507E-04 -.915E-05 0.415E-04
-.611E+01 -.238E+02 -.489E+02 0.735E+01 0.250E+02 0.516E+02 -.124E+01 -.125E+01 -.267E+01 0.246E-04 0.184E-04 0.704E-04
0.703E+01 -.197E+02 0.302E+02 -.614E+01 0.212E+02 -.347E+02 -.992E+00 -.135E+01 0.470E+01 0.383E-04 0.241E-04 0.308E-04
0.170E+00 -.319E+02 0.434E+02 -.800E+00 0.336E+02 -.460E+02 0.644E+00 -.171E+01 0.265E+01 0.116E-04 0.546E-04 -.548E-04
-.401E+02 -.323E+02 -.198E+02 0.423E+02 0.337E+02 0.216E+02 -.217E+01 -.140E+01 -.180E+01 0.720E-05 0.399E-04 0.220E-04
0.175E+02 -.152E+02 -.129E+02 -.186E+02 0.140E+02 0.174E+02 0.105E+01 0.140E+01 -.469E+01 0.419E-04 0.228E-04 0.185E-04
-----------------------------------------------------------------------------------------------
-.415E+01 -.993E+01 -.144E+02 -.426E-13 0.675E-13 0.355E-14 0.417E+01 0.994E+01 0.144E+02 0.329E-03 -.530E-03 0.159E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71957 2.17373 4.88462 -0.130190 -0.118870 0.063925
5.56402 4.58760 4.01790 0.107483 -0.126406 -0.061278
3.30928 3.54160 6.74413 -0.028909 0.123256 0.171177
3.66850 5.86487 5.43651 -0.067413 -0.042536 0.059142
3.34158 2.21153 5.78131 0.030720 -0.083363 -0.056510
6.01841 3.06568 4.43965 0.082536 0.160692 -0.056576
2.98067 5.15510 6.75022 0.093265 -0.042897 -0.143131
5.03434 6.04532 4.54037 0.029834 0.097062 -0.073124
3.31069 1.01742 6.65730 0.024816 -0.052595 0.031957
2.18073 2.25012 4.85729 -0.072979 -0.021309 -0.075348
6.62868 2.43901 3.24347 0.013121 -0.061601 0.002663
6.96239 3.16943 5.58380 0.078855 -0.064878 0.045137
1.51691 5.37732 6.64945 -0.053985 0.001892 0.020969
3.55717 5.73372 7.99156 -0.005273 -0.028649 0.032792
3.33221 8.37918 4.15289 -0.106649 0.126439 0.194381
4.73343 6.83889 3.32220 0.012885 -0.065994 0.051416
6.06397 6.70237 5.39430 0.048573 -0.010038 -0.017183
3.17827 8.17227 4.86361 -0.056690 0.209795 -0.190408
-----------------------------------------------------------------------------------
total drift: 0.014111 0.008958 0.006920
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2463523657 eV
energy without entropy= -91.2608833119 energy(sigma->0) = -91.25119601
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.975 0.005 4.217
2 1.236 2.977 0.005 4.219
3 1.237 2.972 0.005 4.214
4 1.236 2.976 0.005 4.217
5 0.674 0.960 0.307 1.941
6 0.673 0.962 0.309 1.945
7 0.673 0.957 0.305 1.935
8 0.674 0.960 0.309 1.943
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.75 1.25 26.17
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 156.765
User time (sec): 155.961
System time (sec): 0.804
Elapsed time (sec): 156.947
Maximum memory used (kb): 889104.
Average memory used (kb): N/A
Minor page faults: 145838
Major page faults: 0
Voluntary context switches: 2784