iterations/neb0_image08_iter200_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 05:49:27
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 0.471 0.227 0.493- 5 1.64 6 1.64
2 0.591 0.457 0.415- 8 1.64 6 1.64
3 0.313 0.348 0.678- 5 1.65 7 1.65
4 0.376 0.568 0.537- 7 1.64 8 1.65
5 0.330 0.220 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.613 0.298 0.450- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.300 0.513 0.671- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.513 0.597 0.449- 16 1.49 17 1.50 2 1.64 4 1.65
9 0.331 0.097 0.660- 5 1.49
10 0.218 0.220 0.477- 5 1.49
11 0.664 0.231 0.328- 6 1.49
12 0.709 0.289 0.564- 6 1.49
13 0.157 0.551 0.661- 7 1.49
14 0.365 0.568 0.793- 7 1.49
15 0.313 0.903 0.472- 18 0.75
16 0.471 0.658 0.320- 8 1.49
17 0.603 0.686 0.528- 8 1.50
18 0.271 0.842 0.456- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471338850 0.226955890 0.493221820
0.591396770 0.457244120 0.414627950
0.313300040 0.348317660 0.677927750
0.376087800 0.568318650 0.536969160
0.330026510 0.219628530 0.576610170
0.613012230 0.298328800 0.450386600
0.300179440 0.512558440 0.671407000
0.512767620 0.597099840 0.449173060
0.331337260 0.096510150 0.660337730
0.218416380 0.219686370 0.477474700
0.663724160 0.231083640 0.327956580
0.708835180 0.288553430 0.564015410
0.156858470 0.551478160 0.661047460
0.364621580 0.568205200 0.793498570
0.312590350 0.902568320 0.472124650
0.471332570 0.657987340 0.319729080
0.603308030 0.686028910 0.528196180
0.270953020 0.841964430 0.456353880
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)
0.47133885 0.22695589 0.49322182
0.59139677 0.45724412 0.41462795
0.31330004 0.34831766 0.67792775
0.37608780 0.56831865 0.53696916
0.33002651 0.21962853 0.57661017
0.61301223 0.29832880 0.45038660
0.30017944 0.51255844 0.67140700
0.51276762 0.59709984 0.44917306
0.33133726 0.09651015 0.66033773
0.21841638 0.21968637 0.47747470
0.66372416 0.23108364 0.32795658
0.70883518 0.28855343 0.56401541
0.15685847 0.55147816 0.66104746
0.36462158 0.56820520 0.79349857
0.31259035 0.90256832 0.47212465
0.47133257 0.65798734 0.31972908
0.60330803 0.68602891 0.52819618
0.27095302 0.84196443 0.45635388
position of ions in cartesian coordinates (Angst):
4.71338850 2.26955890 4.93221820
5.91396770 4.57244120 4.14627950
3.13300040 3.48317660 6.77927750
3.76087800 5.68318650 5.36969160
3.30026510 2.19628530 5.76610170
6.13012230 2.98328800 4.50386600
3.00179440 5.12558440 6.71407000
5.12767620 5.97099840 4.49173060
3.31337260 0.96510150 6.60337730
2.18416380 2.19686370 4.77474700
6.63724160 2.31083640 3.27956580
7.08835180 2.88553430 5.64015410
1.56858470 5.51478160 6.61047460
3.64621580 5.68205200 7.93498570
3.12590350 9.02568320 4.72124650
4.71332570 6.57987340 3.19729080
6.03308030 6.86028910 5.28196180
2.70953020 8.41964430 4.56353880
--------------------------------------------------------------------------------------------------------
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 1342
Maximum index for augmentation-charges 4052 (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) : 0.3734346E+03 (-0.1427772E+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 = 1067.72005349
-Hartree energ DENC = -2859.71685040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02400094
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00843900
eigenvalues EBANDS = -267.32588335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.43457767 eV
energy without entropy = 373.42613867 energy(sigma->0) = 373.43176467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3699325E+03 (-0.3575411E+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 = 1067.72005349
-Hartree energ DENC = -2859.71685040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02400094
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00210078
eigenvalues EBANDS = -637.25207131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.50205149 eV
energy without entropy = 3.49995072 energy(sigma->0) = 3.50135123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1001939E+03 (-0.9988683E+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 = 1067.72005349
-Hartree energ DENC = -2859.71685040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02400094
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01499202
eigenvalues EBANDS = -737.45883954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69182550 eV
energy without entropy = -96.70681752 energy(sigma->0) = -96.69682284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4542696E+01 (-0.4529933E+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 = 1067.72005349
-Hartree energ DENC = -2859.71685040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02400094
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01757088
eigenvalues EBANDS = -742.00411439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23452149 eV
energy without entropy = -101.25209237 energy(sigma->0) = -101.24037845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8853627E-01 (-0.8848165E-01)
number of electron 49.9999971 magnetization
augmentation part 2.7034896 magnetization
Broyden mixing:
rms(total) = 0.22665E+01 rms(broyden)= 0.22656E+01
rms(prec ) = 0.27704E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.72005349
-Hartree energ DENC = -2859.71685040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02400094
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01724095
eigenvalues EBANDS = -742.09232073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32305776 eV
energy without entropy = -101.34029870 energy(sigma->0) = -101.32880474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8677056E+01 (-0.3106068E+01)
number of electron 49.9999979 magnetization
augmentation part 2.1343988 magnetization
Broyden mixing:
rms(total) = 0.11854E+01 rms(broyden)= 0.11851E+01
rms(prec ) = 0.13175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
1.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.72005349
-Hartree energ DENC = -2961.78430119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.86334123
PAW double counting = 3150.43272505 -3088.82479921
entropy T*S EENTRO = 0.02016388
eigenvalues EBANDS = -636.70833658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64600213 eV
energy without entropy = -92.66616601 energy(sigma->0) = -92.65272342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8567376E+00 (-0.1739206E+00)
number of electron 49.9999980 magnetization
augmentation part 2.0482292 magnetization
Broyden mixing:
rms(total) = 0.47881E+00 rms(broyden)= 0.47875E+00
rms(prec ) = 0.58226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
1.1178 1.4336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.72005349
-Hartree energ DENC = -2988.13605019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.03758000
PAW double counting = 4853.00814389 -4791.52479664
entropy T*S EENTRO = 0.01710373
eigenvalues EBANDS = -611.54644998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78926451 eV
energy without entropy = -91.80636823 energy(sigma->0) = -91.79496575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3737442E+00 (-0.5373622E-01)
number of electron 49.9999979 magnetization
augmentation part 2.0668575 magnetization
Broyden mixing:
rms(total) = 0.16246E+00 rms(broyden)= 0.16245E+00
rms(prec ) = 0.22114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.1942 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.72005349
-Hartree energ DENC = -3003.64003782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33484690
PAW double counting = 5614.75493702 -5553.28243177
entropy T*S EENTRO = 0.01489071
eigenvalues EBANDS = -596.95293000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41552027 eV
energy without entropy = -91.43041098 energy(sigma->0) = -91.42048384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8095247E-01 (-0.1322704E-01)
number of electron 49.9999979 magnetization
augmentation part 2.0692758 magnetization
Broyden mixing:
rms(total) = 0.41886E-01 rms(broyden)= 0.41866E-01
rms(prec ) = 0.84215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5784
2.4382 1.0982 1.0982 1.6791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.72005349
-Hartree energ DENC = -3019.32008850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33784646
PAW double counting = 5912.75855410 -5851.33867492
entropy T*S EENTRO = 0.01477636
eigenvalues EBANDS = -582.14218599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33456780 eV
energy without entropy = -91.34934416 energy(sigma->0) = -91.33949325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.7954385E-02 (-0.4500465E-02)
number of electron 49.9999979 magnetization
augmentation part 2.0585598 magnetization
Broyden mixing:
rms(total) = 0.30223E-01 rms(broyden)= 0.30211E-01
rms(prec ) = 0.52523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6607
2.5022 2.5022 0.9573 1.1708 1.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.72005349
-Hartree energ DENC = -3029.16074486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72736400
PAW double counting = 5925.59952753 -5864.19482497
entropy T*S EENTRO = 0.01524376
eigenvalues EBANDS = -572.66838357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32661341 eV
energy without entropy = -91.34185718 energy(sigma->0) = -91.33169467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4860956E-02 (-0.1385356E-02)
number of electron 49.9999979 magnetization
augmentation part 2.0663635 magnetization
Broyden mixing:
rms(total) = 0.14962E-01 rms(broyden)= 0.14953E-01
rms(prec ) = 0.29673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6689
2.8292 1.9617 1.9617 0.9478 1.1566 1.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.72005349
-Hartree energ DENC = -3030.24571367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62686711
PAW double counting = 5843.51815499 -5782.06438447
entropy T*S EENTRO = 0.01520315
eigenvalues EBANDS = -571.53680617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33147437 eV
energy without entropy = -91.34667752 energy(sigma->0) = -91.33654209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2791067E-02 (-0.2794650E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0661609 magnetization
Broyden mixing:
rms(total) = 0.10534E-01 rms(broyden)= 0.10533E-01
rms(prec ) = 0.18659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7951
3.6561 2.4960 2.1248 1.1620 1.1620 0.9410 1.0238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.72005349
-Hartree energ DENC = -3033.25682924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73397209
PAW double counting = 5864.71169954 -5803.25792993
entropy T*S EENTRO = 0.01522319
eigenvalues EBANDS = -568.63560578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33426544 eV
energy without entropy = -91.34948863 energy(sigma->0) = -91.33933984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3637852E-02 (-0.2082834E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0630056 magnetization
Broyden mixing:
rms(total) = 0.48933E-02 rms(broyden)= 0.48885E-02
rms(prec ) = 0.90152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8443
4.1597 2.4703 2.2387 1.5486 0.9553 1.0614 1.1601 1.1601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.72005349
-Hartree energ DENC = -3035.02374129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75788652
PAW double counting = 5867.07088724 -5805.61964584
entropy T*S EENTRO = 0.01530086
eigenvalues EBANDS = -566.89379548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33790329 eV
energy without entropy = -91.35320415 energy(sigma->0) = -91.34300358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3496049E-02 (-0.9337145E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0646606 magnetization
Broyden mixing:
rms(total) = 0.35041E-02 rms(broyden)= 0.35014E-02
rms(prec ) = 0.55925E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9332
5.5764 2.6873 2.3388 1.6602 1.0903 1.0903 0.9225 1.0166 1.0166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.72005349
-Hartree energ DENC = -3035.27831354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74359372
PAW double counting = 5866.24801643 -5804.79407116
entropy T*S EENTRO = 0.01531628
eigenvalues EBANDS = -566.63114577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34139934 eV
energy without entropy = -91.35671562 energy(sigma->0) = -91.34650477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9386925E-03 (-0.2087090E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0637352 magnetization
Broyden mixing:
rms(total) = 0.25990E-02 rms(broyden)= 0.25982E-02
rms(prec ) = 0.40108E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8708
5.7735 2.7100 2.2235 1.8595 1.1363 1.1363 0.9531 0.9531 0.9816 0.9816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.72005349
-Hartree energ DENC = -3035.55009735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75350212
PAW double counting = 5870.21079399 -5808.76006870
entropy T*S EENTRO = 0.01532568
eigenvalues EBANDS = -566.36699847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34233803 eV
energy without entropy = -91.35766371 energy(sigma->0) = -91.34744659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.9085888E-03 (-0.1816390E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0639951 magnetization
Broyden mixing:
rms(total) = 0.11889E-02 rms(broyden)= 0.11866E-02
rms(prec ) = 0.22350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9899
6.7472 3.1603 2.5368 1.9872 1.1640 1.1640 1.2078 0.9445 0.9445 1.0164
1.0164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.72005349
-Hartree energ DENC = -3035.47571916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74571167
PAW double counting = 5866.39965664 -5804.94703940
entropy T*S EENTRO = 0.01530478
eigenvalues EBANDS = -566.43636583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34324662 eV
energy without entropy = -91.35855140 energy(sigma->0) = -91.34834821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.7011545E-03 (-0.6406780E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0639958 magnetization
Broyden mixing:
rms(total) = 0.13937E-02 rms(broyden)= 0.13936E-02
rms(prec ) = 0.18404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9867
6.9817 3.4521 2.5605 2.1293 1.7156 0.9676 0.9676 1.1425 1.1425 0.9415
0.9415 0.8975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.72005349
-Hartree energ DENC = -3035.48488269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74501594
PAW double counting = 5866.73242479 -5805.28008078
entropy T*S EENTRO = 0.01530496
eigenvalues EBANDS = -566.42693469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34394778 eV
energy without entropy = -91.35925273 energy(sigma->0) = -91.34904943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2214257E-03 (-0.2378361E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0640470 magnetization
Broyden mixing:
rms(total) = 0.78330E-03 rms(broyden)= 0.78310E-03
rms(prec ) = 0.10231E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1055
7.4216 4.3162 2.6151 2.6151 1.8067 1.0455 1.0455 1.1639 1.1639 1.3047
0.9739 0.9496 0.9496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.72005349
-Hartree energ DENC = -3035.44485029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74304588
PAW double counting = 5865.51711106 -5804.06432616
entropy T*S EENTRO = 0.01530993
eigenvalues EBANDS = -566.46566432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34416920 eV
energy without entropy = -91.35947914 energy(sigma->0) = -91.34927251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.1319281E-03 (-0.3322409E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0638458 magnetization
Broyden mixing:
rms(total) = 0.60546E-03 rms(broyden)= 0.60476E-03
rms(prec ) = 0.77551E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0396
7.5922 4.4239 2.5628 2.5628 1.7834 1.5358 1.0610 1.0610 1.1566 1.1566
0.9855 0.9855 0.9363 0.7512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.72005349
-Hartree energ DENC = -3035.44048963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74334217
PAW double counting = 5865.94838162 -5804.49598799
entropy T*S EENTRO = 0.01531493
eigenvalues EBANDS = -566.47006692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34430113 eV
energy without entropy = -91.35961606 energy(sigma->0) = -91.34940611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1148707E-04 (-0.2316977E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0638642 magnetization
Broyden mixing:
rms(total) = 0.34901E-03 rms(broyden)= 0.34899E-03
rms(prec ) = 0.44656E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0137
7.7138 4.5349 2.6147 2.6147 1.8856 1.1304 1.1304 1.3139 1.1204 1.1204
1.1516 1.1516 0.9375 0.9375 0.8479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.72005349
-Hartree energ DENC = -3035.44731031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74375140
PAW double counting = 5866.19009243 -5804.73770868
entropy T*S EENTRO = 0.01531146
eigenvalues EBANDS = -566.46365360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34431262 eV
energy without entropy = -91.35962407 energy(sigma->0) = -91.34941644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.1422149E-04 (-0.5560721E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0638677 magnetization
Broyden mixing:
rms(total) = 0.18105E-03 rms(broyden)= 0.18051E-03
rms(prec ) = 0.23749E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9995
7.8528 4.7265 2.7717 2.5861 1.8775 1.1765 1.1765 1.5833 1.1641 1.1641
1.1593 1.1593 0.9544 0.9544 0.9199 0.7663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.72005349
-Hartree energ DENC = -3035.44913674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74387186
PAW double counting = 5866.12343661 -5804.67105494
entropy T*S EENTRO = 0.01530975
eigenvalues EBANDS = -566.46195806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34432684 eV
energy without entropy = -91.35963659 energy(sigma->0) = -91.34943009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6061506E-05 (-0.8517343E-07)
number of electron 49.9999979 magnetization
augmentation part 2.0638677 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.72005349
-Hartree energ DENC = -3035.45003092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74391322
PAW double counting = 5866.08954123 -5804.63721470
entropy T*S EENTRO = 0.01531114
eigenvalues EBANDS = -566.46105756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34433290 eV
energy without entropy = -91.35964404 energy(sigma->0) = -91.34943661
--------------------------------------------------------------------------------------------------------
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 -79.7055 2 -79.7082 3 -79.6921 4 -79.7367 5 -93.1516
6 -93.1560 7 -93.1722 8 -93.1822 9 -39.6850 10 -39.6370
11 -39.6857 12 -39.6442 13 -39.7046 14 -39.7165 15 -40.4442
16 -39.6631 17 -39.6722 18 -40.4438
E-fermi : -5.7066 XC(G=0): -2.6054 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3095 2.00000
2 -23.7953 2.00000
3 -23.7615 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.685 -16.768 -0.031 -0.020 -0.000 0.039 0.025 0.000
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total augmentation occupancy for first ion, spin component: 1
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0.108 0.100 2.252 -0.028 0.074 0.269 -0.016 0.051
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-0.000 -0.000 0.051 -0.083 0.428 0.015 -0.023 0.082
------------------------ 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 244.26297 1164.75050 -341.29547 -21.70981 -42.38568 -725.49481
Hartree 915.47575 1628.29259 491.67841 -24.15373 -33.09923 -471.77894
E(xc) -204.38363 -203.91857 -204.78893 0.10912 -0.00458 -0.60756
Local -1735.37370 -3351.54576 -741.75313 49.66246 75.54030 1174.07610
n-local 14.24558 13.99763 15.31093 -0.79698 0.26147 0.86746
augment 7.58942 7.04847 8.01240 -0.00702 -0.01333 0.76951
Kinetic 746.98543 730.99135 761.77251 -3.29785 -0.31752 22.17939
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6651267 -2.8507357 -3.5302120 -0.1938124 -0.0185776 0.0111349
in kB -5.8721829 -4.5673841 -5.6560256 -0.3105218 -0.0297645 0.0178401
external PRESSURE = -5.3651975 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
-----------------------------------------------------------------------------------------------
-.296E+02 0.176E+03 0.633E+02 0.295E+02 -.188E+03 -.714E+02 0.132E+00 0.126E+02 0.809E+01 -.456E-04 -.156E-03 0.103E-03
-.160E+03 -.526E+02 0.135E+03 0.172E+03 0.560E+02 -.149E+03 -.110E+02 -.348E+01 0.141E+02 0.116E-03 0.108E-03 -.253E-03
0.956E+02 0.631E+02 -.193E+03 -.960E+02 -.699E+02 0.214E+03 0.435E+00 0.686E+01 -.207E+02 -.659E-04 -.105E-03 0.300E-03
0.898E+02 -.147E+03 0.284E+02 -.101E+03 0.152E+03 -.381E+02 0.119E+02 -.546E+01 0.955E+01 -.106E-03 0.235E-03 0.605E-04
0.112E+03 0.142E+03 -.801E+01 -.115E+03 -.144E+03 0.771E+01 0.256E+01 0.219E+01 0.255E+00 -.138E-03 0.279E-04 0.284E-03
-.162E+03 0.902E+02 0.370E+02 0.165E+03 -.916E+02 -.369E+02 -.331E+01 0.140E+01 -.699E-01 0.573E-04 0.286E-03 -.109E-03
0.101E+03 -.986E+02 -.133E+03 -.103E+03 0.100E+03 0.135E+03 0.135E+01 -.189E+01 -.207E+01 0.157E-03 0.148E-04 -.477E-04
-.633E+02 -.159E+03 0.658E+02 0.645E+02 0.162E+03 -.668E+02 -.133E+01 -.294E+01 0.109E+01 -.138E-03 -.157E-03 0.723E-04
0.914E+01 0.420E+02 -.285E+02 -.912E+01 -.445E+02 0.302E+02 -.322E-01 0.263E+01 -.180E+01 -.169E-04 -.612E-04 0.390E-04
0.440E+02 0.150E+02 0.292E+02 -.463E+02 -.150E+02 -.312E+02 0.235E+01 0.109E-02 0.209E+01 -.222E-04 -.830E-05 0.163E-04
-.280E+02 0.264E+02 0.399E+02 0.291E+02 -.278E+02 -.425E+02 -.109E+01 0.144E+01 0.265E+01 0.161E-04 -.286E-04 -.750E-04
-.435E+02 0.124E+02 -.295E+02 0.455E+02 -.126E+02 0.320E+02 -.203E+01 0.202E+00 -.241E+01 0.255E-04 0.246E-04 0.532E-04
0.494E+02 -.193E+02 -.981E+01 -.524E+02 0.201E+02 0.959E+01 0.306E+01 -.835E+00 0.226E+00 -.748E-05 0.889E-05 0.569E-04
-.849E+01 -.243E+02 -.482E+02 0.985E+01 0.254E+02 0.508E+02 -.138E+01 -.119E+01 -.261E+01 0.166E-04 0.400E-04 0.427E-04
-.177E+01 -.159E+02 0.210E+01 0.453E+01 0.199E+02 -.105E+01 -.278E+01 -.404E+01 -.105E+01 0.502E-04 -.118E-04 0.348E-04
0.542E+01 -.291E+02 0.455E+02 -.629E+01 0.304E+02 -.482E+02 0.889E+00 -.129E+01 0.278E+01 0.117E-04 0.392E-04 -.459E-04
-.343E+02 -.372E+02 -.168E+02 0.362E+02 0.390E+02 0.184E+02 -.190E+01 -.186E+01 -.166E+01 -.424E-04 0.260E-04 0.153E-04
0.239E+02 0.687E+01 0.116E+02 -.267E+02 -.109E+02 -.127E+02 0.280E+01 0.406E+01 0.106E+01 0.747E-04 0.146E-04 0.383E-04
-----------------------------------------------------------------------------------------------
-.535E+00 -.838E+01 -.949E+01 -.178E-13 0.231E-13 -.107E-13 0.533E+00 0.839E+01 0.950E+01 -.571E-04 0.297E-03 0.586E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71339 2.26956 4.93222 0.050554 0.006125 -0.018542
5.91397 4.57244 4.14628 -0.027394 -0.014923 0.037775
3.13300 3.48318 6.77928 -0.013401 0.070370 0.035687
3.76088 5.68319 5.36969 0.147790 0.101137 -0.133814
3.30027 2.19629 5.76610 0.024765 -0.041264 -0.038654
6.13012 2.98329 4.50387 -0.070738 -0.015940 0.017047
3.00179 5.12558 6.71407 0.015666 -0.048121 -0.027585
5.12768 5.97100 4.49173 -0.139808 0.042210 0.053572
3.31337 0.96510 6.60338 -0.017043 0.064019 -0.031933
2.18416 2.19686 4.77475 0.041582 -0.031210 0.043305
6.63724 2.31084 3.27957 -0.013863 -0.006286 0.035288
7.08835 2.88553 5.64015 0.009847 -0.035183 -0.001347
1.56858 5.51478 6.61047 0.033424 -0.022110 0.010486
3.64622 5.68205 7.93499 -0.014986 -0.021138 -0.001917
3.12590 9.02568 4.72125 -0.020011 -0.019891 -0.009948
4.71333 6.57987 3.19729 0.024905 0.006641 0.095993
6.03308 6.86029 5.28196 -0.045742 -0.059030 -0.066047
2.70953 8.41964 4.56354 0.014452 0.024595 0.000636
-----------------------------------------------------------------------------------
total drift: -0.001938 0.010333 0.005999
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3443328990 eV
energy without entropy= -91.3596440368 energy(sigma->0) = -91.34943661
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.979 0.004 4.217
2 1.235 2.976 0.005 4.216
3 1.238 2.967 0.005 4.211
4 1.234 2.976 0.005 4.215
5 0.672 0.953 0.305 1.929
6 0.671 0.953 0.307 1.931
7 0.673 0.955 0.304 1.932
8 0.671 0.949 0.304 1.924
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 0.152 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 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.11
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): 158.234
User time (sec): 157.374
System time (sec): 0.860
Elapsed time (sec): 158.360
Maximum memory used (kb): 899644.
Average memory used (kb): N/A
Minor page faults: 160115
Major page faults: 0
Voluntary context switches: 2413