iterations/neb0_image07_iter77_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:04:08
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 0.470 0.221 0.487- 5 1.64 6 1.64
2 0.552 0.464 0.403- 6 1.63 8 1.63
3 0.329 0.354 0.677- 7 1.65 5 1.65
4 0.369 0.588 0.549- 7 1.64 8 1.65
5 0.332 0.224 0.576- 9 1.48 10 1.48 1 1.64 3 1.65
6 0.599 0.313 0.444- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.299 0.516 0.678- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.503 0.611 0.455- 16 1.48 17 1.49 2 1.63 4 1.65
9 0.327 0.103 0.659- 5 1.48
10 0.217 0.233 0.482- 5 1.48
11 0.662 0.256 0.322- 6 1.48
12 0.692 0.324 0.560- 6 1.49
13 0.152 0.540 0.670- 7 1.49
14 0.355 0.570 0.806- 7 1.49
15 0.351 0.817 0.423- 18 0.76
16 0.482 0.684 0.328- 8 1.48
17 0.604 0.681 0.538- 8 1.49
18 0.314 0.776 0.474- 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)
0.470100980 0.220713330 0.487405120
0.551865930 0.463519190 0.403350270
0.329144390 0.354055270 0.676930820
0.368924080 0.587736740 0.548672650
0.331874790 0.224162060 0.575725910
0.599225390 0.312840500 0.443958850
0.299144940 0.515792650 0.678495520
0.503111520 0.610749630 0.454625950
0.326638140 0.102520110 0.659406360
0.217436410 0.232581640 0.481929500
0.661627600 0.256093760 0.322044510
0.692337370 0.324075700 0.559598430
0.152126010 0.539555620 0.670159510
0.355006120 0.570228800 0.805864560
0.351249420 0.817486630 0.422800840
0.481662150 0.683743160 0.327789570
0.604474930 0.680721130 0.538359500
0.314135960 0.775942040 0.473940100
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)
0.47010098 0.22071333 0.48740512
0.55186593 0.46351919 0.40335027
0.32914439 0.35405527 0.67693082
0.36892408 0.58773674 0.54867265
0.33187479 0.22416206 0.57572591
0.59922539 0.31284050 0.44395885
0.29914494 0.51579265 0.67849552
0.50311152 0.61074963 0.45462595
0.32663814 0.10252011 0.65940636
0.21743641 0.23258164 0.48192950
0.66162760 0.25609376 0.32204451
0.69233737 0.32407570 0.55959843
0.15212601 0.53955562 0.67015951
0.35500612 0.57022880 0.80586456
0.35124942 0.81748663 0.42280084
0.48166215 0.68374316 0.32778957
0.60447493 0.68072113 0.53835950
0.31413596 0.77594204 0.47394010
position of ions in cartesian coordinates (Angst):
4.70100980 2.20713330 4.87405120
5.51865930 4.63519190 4.03350270
3.29144390 3.54055270 6.76930820
3.68924080 5.87736740 5.48672650
3.31874790 2.24162060 5.75725910
5.99225390 3.12840500 4.43958850
2.99144940 5.15792650 6.78495520
5.03111520 6.10749630 4.54625950
3.26638140 1.02520110 6.59406360
2.17436410 2.32581640 4.81929500
6.61627600 2.56093760 3.22044510
6.92337370 3.24075700 5.59598430
1.52126010 5.39555620 6.70159510
3.55006120 5.70228800 8.05864560
3.51249420 8.17486630 4.22800840
4.81662150 6.83743160 3.27789570
6.04474930 6.80721130 5.38359500
3.14135960 7.75942040 4.73940100
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1352
Maximum index for augmentation-charges 4064 (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) : 0.3781408E+03 (-0.1428381E+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 = 1125.89481814
-Hartree energ DENC = -2915.02443082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43606585
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00065994
eigenvalues EBANDS = -265.88983363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 378.14077760 eV
energy without entropy = 378.14143754 energy(sigma->0) = 378.14099758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3744206E+03 (-0.3622118E+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 = 1125.89481814
-Hartree energ DENC = -2915.02443082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43606585
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00629590
eigenvalues EBANDS = -640.31736183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.72020523 eV
energy without entropy = 3.71390933 energy(sigma->0) = 3.71810659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1001839E+03 (-0.9986260E+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 = 1125.89481814
-Hartree energ DENC = -2915.02443082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43606585
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01550170
eigenvalues EBANDS = -740.51047963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.46370677 eV
energy without entropy = -96.47920847 energy(sigma->0) = -96.46887400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4436203E+01 (-0.4425516E+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 = 1125.89481814
-Hartree energ DENC = -2915.02443082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43606585
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02055675
eigenvalues EBANDS = -744.95173788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.89990997 eV
energy without entropy = -100.92046672 energy(sigma->0) = -100.90676222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8733675E-01 (-0.8730163E-01)
number of electron 50.0000090 magnetization
augmentation part 2.6996836 magnetization
Broyden mixing:
rms(total) = 0.22778E+01 rms(broyden)= 0.22769E+01
rms(prec ) = 0.27789E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1125.89481814
-Hartree energ DENC = -2915.02443082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43606585
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02014682
eigenvalues EBANDS = -745.03866471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.98724673 eV
energy without entropy = -101.00739355 energy(sigma->0) = -100.99396233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8636474E+01 (-0.3068876E+01)
number of electron 50.0000075 magnetization
augmentation part 2.1340537 magnetization
Broyden mixing:
rms(total) = 0.11934E+01 rms(broyden)= 0.11930E+01
rms(prec ) = 0.13260E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1971
1.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1125.89481814
-Hartree energ DENC = -3017.15879179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.21207150
PAW double counting = 3169.42950250 -3107.82582821
entropy T*S EENTRO = 0.02084099
eigenvalues EBANDS = -639.55853697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.35077265 eV
energy without entropy = -92.37161364 energy(sigma->0) = -92.35771964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8760885E+00 (-0.1670354E+00)
number of electron 50.0000073 magnetization
augmentation part 2.0462111 magnetization
Broyden mixing:
rms(total) = 0.48205E+00 rms(broyden)= 0.48199E+00
rms(prec ) = 0.58683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2797
1.1121 1.4473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1125.89481814
-Hartree energ DENC = -3044.31428332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.39395500
PAW double counting = 4912.47476704 -4851.00449265
entropy T*S EENTRO = 0.01795483
eigenvalues EBANDS = -613.57255438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.47468415 eV
energy without entropy = -91.49263897 energy(sigma->0) = -91.48066909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3834435E+00 (-0.5579655E-01)
number of electron 50.0000074 magnetization
augmentation part 2.0655536 magnetization
Broyden mixing:
rms(total) = 0.16286E+00 rms(broyden)= 0.16285E+00
rms(prec ) = 0.22314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4703
2.1879 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1125.89481814
-Hartree energ DENC = -3060.28332252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.68908166
PAW double counting = 5690.74914391 -5629.29109172
entropy T*S EENTRO = 0.01586099
eigenvalues EBANDS = -598.50088229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09124063 eV
energy without entropy = -91.10710162 energy(sigma->0) = -91.09652763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8458644E-01 (-0.1337992E-01)
number of electron 50.0000074 magnetization
augmentation part 2.0678034 magnetization
Broyden mixing:
rms(total) = 0.42648E-01 rms(broyden)= 0.42627E-01
rms(prec ) = 0.86900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5934
2.4618 1.0972 1.0972 1.7174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1125.89481814
-Hartree energ DENC = -3076.27165588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68465758
PAW double counting = 5995.80398684 -5934.40022757
entropy T*S EENTRO = 0.01567316
eigenvalues EBANDS = -583.36905766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00665420 eV
energy without entropy = -91.02232735 energy(sigma->0) = -91.01187858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9595727E-02 (-0.4872469E-02)
number of electron 50.0000073 magnetization
augmentation part 2.0570258 magnetization
Broyden mixing:
rms(total) = 0.31226E-01 rms(broyden)= 0.31213E-01
rms(prec ) = 0.53949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6283
2.4595 2.4595 0.9341 1.1442 1.1442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1125.89481814
-Hartree energ DENC = -3086.76228871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09453427
PAW double counting = 6011.46900083 -5950.08035849
entropy T*S EENTRO = 0.01599592
eigenvalues EBANDS = -573.26391163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99705847 eV
energy without entropy = -91.01305439 energy(sigma->0) = -91.00239044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4454088E-02 (-0.1234626E-02)
number of electron 50.0000074 magnetization
augmentation part 2.0637522 magnetization
Broyden mixing:
rms(total) = 0.13610E-01 rms(broyden)= 0.13602E-01
rms(prec ) = 0.29760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6456
2.7731 2.2072 1.6596 0.9327 1.1503 1.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1125.89481814
-Hartree energ DENC = -3087.78033690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99296474
PAW double counting = 5926.43752276 -5865.00241576
entropy T*S EENTRO = 0.01585961
eigenvalues EBANDS = -572.19507634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00151256 eV
energy without entropy = -91.01737217 energy(sigma->0) = -91.00679909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3253665E-02 (-0.3922729E-03)
number of electron 50.0000074 magnetization
augmentation part 2.0663015 magnetization
Broyden mixing:
rms(total) = 0.15256E-01 rms(broyden)= 0.15254E-01
rms(prec ) = 0.23354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7186
3.3176 2.6409 1.7991 1.0103 1.0103 1.1259 1.1259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1125.89481814
-Hartree energ DENC = -3090.53552474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07092510
PAW double counting = 5937.85784615 -5876.41446428
entropy T*S EENTRO = 0.01580062
eigenvalues EBANDS = -569.52931842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00476622 eV
energy without entropy = -91.02056684 energy(sigma->0) = -91.01003309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3554671E-02 (-0.2845922E-03)
number of electron 50.0000073 magnetization
augmentation part 2.0618024 magnetization
Broyden mixing:
rms(total) = 0.55302E-02 rms(broyden)= 0.55227E-02
rms(prec ) = 0.10228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7748
4.1450 2.5245 2.2231 1.1195 1.1195 0.9768 1.0452 1.0452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1125.89481814
-Hartree energ DENC = -3092.28056186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10060831
PAW double counting = 5943.88928527 -5882.45152047
entropy T*S EENTRO = 0.01589572
eigenvalues EBANDS = -567.81199720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00832089 eV
energy without entropy = -91.02421661 energy(sigma->0) = -91.01361947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2525181E-02 (-0.6544767E-04)
number of electron 50.0000073 magnetization
augmentation part 2.0609809 magnetization
Broyden mixing:
rms(total) = 0.59772E-02 rms(broyden)= 0.59763E-02
rms(prec ) = 0.84650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8888
5.3365 2.6426 2.3857 1.5147 1.1000 1.1000 0.9184 1.0005 1.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1125.89481814
-Hartree energ DENC = -3093.12942251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12372470
PAW double counting = 5954.89163807 -5893.45516144
entropy T*S EENTRO = 0.01588882
eigenvalues EBANDS = -566.98748305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01084607 eV
energy without entropy = -91.02673489 energy(sigma->0) = -91.01614235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2684034E-02 (-0.2998283E-04)
number of electron 50.0000073 magnetization
augmentation part 2.0612587 magnetization
Broyden mixing:
rms(total) = 0.38273E-02 rms(broyden)= 0.38269E-02
rms(prec ) = 0.52756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9855
6.2990 2.7895 2.4463 2.0841 0.9628 0.9628 1.1030 1.1030 1.0525 1.0525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1125.89481814
-Hartree energ DENC = -3093.34879582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12060012
PAW double counting = 5951.28809563 -5889.85275823
entropy T*S EENTRO = 0.01587738
eigenvalues EBANDS = -566.76651852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01353011 eV
energy without entropy = -91.02940749 energy(sigma->0) = -91.01882257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1308376E-02 (-0.5572629E-04)
number of electron 50.0000074 magnetization
augmentation part 2.0633899 magnetization
Broyden mixing:
rms(total) = 0.33893E-02 rms(broyden)= 0.33867E-02
rms(prec ) = 0.43408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0484
6.8156 3.2963 2.6008 1.9146 1.5588 1.1091 1.1091 1.1360 1.1360 0.9282
0.9282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1125.89481814
-Hartree energ DENC = -3093.08897256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09932030
PAW double counting = 5942.35150488 -5880.91200587
entropy T*S EENTRO = 0.01584862
eigenvalues EBANDS = -567.01050319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01483848 eV
energy without entropy = -91.03068711 energy(sigma->0) = -91.02012136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.5093671E-03 (-0.1693992E-04)
number of electron 50.0000073 magnetization
augmentation part 2.0624568 magnetization
Broyden mixing:
rms(total) = 0.10117E-02 rms(broyden)= 0.10099E-02
rms(prec ) = 0.13086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0293
7.1689 3.5269 2.5988 2.2253 1.7628 1.0890 1.0890 1.1090 1.1090 0.9114
0.9114 0.8503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1125.89481814
-Hartree energ DENC = -3093.20661031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10655922
PAW double counting = 5947.54043454 -5886.10300760
entropy T*S EENTRO = 0.01586196
eigenvalues EBANDS = -566.89855501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01534785 eV
energy without entropy = -91.03120981 energy(sigma->0) = -91.02063517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1653314E-03 (-0.2911795E-05)
number of electron 50.0000073 magnetization
augmentation part 2.0624209 magnetization
Broyden mixing:
rms(total) = 0.62847E-03 rms(broyden)= 0.62831E-03
rms(prec ) = 0.81791E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0522
7.4124 4.0466 2.4901 2.4709 1.8567 1.1246 1.1246 1.1422 1.1422 1.0246
1.0246 0.9098 0.9098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1125.89481814
-Hartree energ DENC = -3093.14843994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10352412
PAW double counting = 5947.21347088 -5885.77552709
entropy T*S EENTRO = 0.01585962
eigenvalues EBANDS = -566.95437011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01551318 eV
energy without entropy = -91.03137280 energy(sigma->0) = -91.02079972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.7536801E-04 (-0.1025849E-05)
number of electron 50.0000073 magnetization
augmentation part 2.0624139 magnetization
Broyden mixing:
rms(total) = 0.23063E-03 rms(broyden)= 0.23018E-03
rms(prec ) = 0.33717E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0747
7.6790 4.5104 2.6255 2.6255 1.8441 1.5918 1.1160 1.1160 1.1519 1.1519
0.9380 0.9380 0.9008 0.8569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1125.89481814
-Hartree energ DENC = -3093.13455406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10304901
PAW double counting = 5947.41654226 -5885.97865089
entropy T*S EENTRO = 0.01586093
eigenvalues EBANDS = -566.96780514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01558855 eV
energy without entropy = -91.03144948 energy(sigma->0) = -91.02087553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.4034363E-04 (-0.5433478E-06)
number of electron 50.0000073 magnetization
augmentation part 2.0623968 magnetization
Broyden mixing:
rms(total) = 0.26218E-03 rms(broyden)= 0.26211E-03
rms(prec ) = 0.33619E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0339
7.8223 4.6695 2.6729 2.6729 1.8006 1.8006 1.0788 1.0788 1.1212 1.1212
1.0084 1.0084 0.9316 0.9316 0.7898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1125.89481814
-Hartree energ DENC = -3093.13535849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10320266
PAW double counting = 5947.78609592 -5886.34834969
entropy T*S EENTRO = 0.01586111
eigenvalues EBANDS = -566.96704973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01562889 eV
energy without entropy = -91.03149000 energy(sigma->0) = -91.02091593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8764603E-05 (-0.9420536E-07)
number of electron 50.0000073 magnetization
augmentation part 2.0623968 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1125.89481814
-Hartree energ DENC = -3093.13564994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10322658
PAW double counting = 5947.85157773 -5886.41384148
entropy T*S EENTRO = 0.01585961
eigenvalues EBANDS = -566.96677948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01563766 eV
energy without entropy = -91.03149727 energy(sigma->0) = -91.02092419
--------------------------------------------------------------------------------------------------------
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 -79.6859 2 -79.6600 3 -79.7120 4 -79.7564 5 -93.1043
6 -93.0807 7 -93.1743 8 -93.1658 9 -39.7086 10 -39.6735
11 -39.6995 12 -39.6424 13 -39.6678 14 -39.6751 15 -40.3179
16 -39.7031 17 -39.7224 18 -40.4302
E-fermi : -5.7412 XC(G=0): -2.5701 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3579 2.00000
2 -23.8192 2.00000
3 -23.8021 2.00000
4 -23.2438 2.00000
5 -14.3013 2.00000
6 -13.0823 2.00000
7 -13.0185 2.00000
8 -11.0571 2.00000
9 -10.4809 2.00000
10 -9.9502 2.00000
11 -9.5955 2.00000
12 -9.2858 2.00000
13 -9.1594 2.00000
14 -8.9497 2.00000
15 -8.5396 2.00000
16 -8.4757 2.00000
17 -8.0353 2.00000
18 -7.6315 2.00000
19 -7.5893 2.00000
20 -7.1422 2.00000
21 -6.9501 2.00000
22 -6.7138 2.00000
23 -6.2023 2.00528
24 -6.1813 2.00793
25 -5.9034 1.98576
26 0.1664 0.00000
27 0.3452 0.00000
28 0.4674 0.00000
29 0.6299 0.00000
30 0.8231 0.00000
31 1.3299 0.00000
32 1.4494 0.00000
33 1.5022 0.00000
34 1.5722 0.00000
35 1.7133 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3583 2.00000
2 -23.8197 2.00000
3 -23.8026 2.00000
4 -23.2443 2.00000
5 -14.3014 2.00000
6 -13.0827 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
13.678 -16.760 -0.045 -0.022 0.005 0.056 0.027 -0.006
-16.760 20.565 0.057 0.028 -0.006 -0.072 -0.035 0.007
-0.045 0.057 -10.251 0.011 -0.038 12.663 -0.015 0.051
-0.022 0.028 0.011 -10.251 0.062 -0.015 12.663 -0.083
0.005 -0.006 -0.038 0.062 -10.343 0.051 -0.083 12.786
0.056 -0.072 12.663 -0.015 0.051 -15.561 0.020 -0.069
0.027 -0.035 -0.015 12.663 -0.083 0.020 -15.562 0.111
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total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.157 0.075 -0.018 0.064 0.030 -0.007
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0.157 0.145 2.273 -0.028 0.077 0.284 -0.017 0.053
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-0.007 -0.003 0.053 -0.084 0.409 0.015 -0.023 0.076
------------------------ 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 56.67474 1266.58581 -197.36787 -60.77074 -56.02921 -730.84168
Hartree 776.70786 1708.26569 608.17075 -51.42412 -39.84476 -475.33887
E(xc) -204.82957 -204.18724 -205.05987 -0.06960 -0.10994 -0.65085
Local -1412.98682 -3533.70570 -998.59028 113.33084 92.82657 1181.98161
n-local 14.23743 14.63479 16.25661 0.43742 0.25434 0.31514
augment 7.70472 6.93965 7.77603 -0.08543 0.03277 0.77541
Kinetic 752.97771 734.17065 757.92662 -3.13522 2.54115 24.10828
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9808786 0.2367063 -3.3549576 -1.7168416 -0.3290822 0.3490326
in kB -3.1737187 0.3792455 -5.3752370 -2.7506848 -0.5272481 0.5592120
external PRESSURE = -2.7232368 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
-----------------------------------------------------------------------------------------------
-.379E+02 0.197E+03 0.679E+02 0.398E+02 -.216E+03 -.767E+02 -.170E+01 0.182E+02 0.882E+01 0.430E-04 -.410E-03 0.160E-04
-.114E+03 -.408E+02 0.170E+03 0.114E+03 0.417E+02 -.190E+03 0.175E+00 -.863E+00 0.191E+02 0.211E-03 -.210E-04 -.427E-03
0.688E+02 0.678E+02 -.195E+03 -.635E+02 -.742E+02 0.214E+03 -.526E+01 0.641E+01 -.194E+02 0.115E-03 -.288E-03 0.853E-03
0.923E+02 -.148E+03 0.106E+01 -.104E+03 0.157E+03 -.826E+01 0.117E+02 -.904E+01 0.710E+01 0.143E-03 0.506E-04 0.480E-03
0.120E+03 0.141E+03 -.119E+02 -.122E+03 -.143E+03 0.115E+02 0.273E+01 0.217E+01 0.385E+00 -.987E-04 0.351E-03 0.649E-03
-.173E+03 0.786E+02 0.395E+02 0.176E+03 -.784E+02 -.395E+02 -.310E+01 -.396E+00 -.135E-01 0.532E-04 0.121E-03 -.103E-03
0.108E+03 -.846E+02 -.140E+03 -.110E+03 0.859E+02 0.142E+03 0.181E+01 -.126E+01 -.222E+01 -.136E-03 -.906E-03 0.756E-03
-.800E+02 -.157E+03 0.552E+02 0.830E+02 0.159E+03 -.568E+02 -.310E+01 -.200E+01 0.170E+01 0.604E-03 0.315E-04 -.393E-03
0.117E+02 0.424E+02 -.279E+02 -.118E+02 -.452E+02 0.298E+02 0.113E+00 0.268E+01 -.185E+01 -.360E-04 -.879E-04 0.771E-04
0.464E+02 0.142E+02 0.277E+02 -.490E+02 -.140E+02 -.299E+02 0.246E+01 -.174E+00 0.203E+01 -.852E-04 -.169E-04 0.292E-05
-.320E+02 0.231E+02 0.399E+02 0.334E+02 -.244E+02 -.426E+02 -.135E+01 0.119E+01 0.268E+01 0.657E-04 -.652E-04 -.114E-03
-.461E+02 0.647E+01 -.298E+02 0.481E+02 -.633E+01 0.323E+02 -.196E+01 -.257E+00 -.245E+01 0.893E-04 0.149E-04 0.102E-03
0.515E+02 -.144E+02 -.111E+02 -.546E+02 0.149E+02 0.109E+02 0.311E+01 -.499E+00 0.165E+00 -.123E-03 -.274E-04 0.113E-03
-.578E+01 -.227E+02 -.491E+02 0.696E+01 0.238E+02 0.517E+02 -.117E+01 -.114E+01 -.270E+01 0.169E-04 0.192E-04 0.136E-03
0.174E+01 -.311E+02 0.255E+02 0.370E+00 0.341E+02 -.288E+02 -.240E+01 -.276E+01 0.340E+01 0.657E-04 0.145E-03 -.318E-04
-.206E+01 -.313E+02 0.448E+02 0.148E+01 0.329E+02 -.475E+02 0.414E+00 -.157E+01 0.283E+01 0.504E-04 0.101E-03 -.127E-03
-.399E+02 -.329E+02 -.191E+02 0.421E+02 0.344E+02 0.209E+02 -.214E+01 -.151E+01 -.177E+01 0.685E-04 0.776E-04 0.430E-04
0.284E+02 -.189E+02 -.308E+01 -.310E+02 0.166E+02 0.633E+01 0.253E+01 0.278E+01 -.340E+01 -.176E-04 0.139E-03 0.506E-04
-----------------------------------------------------------------------------------------------
-.289E+01 -.120E+02 -.145E+02 0.426E-13 0.142E-13 0.258E-13 0.289E+01 0.120E+02 0.145E+02 0.103E-02 -.772E-03 0.208E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70101 2.20713 4.87405 0.160028 -0.027937 -0.062121
5.51866 4.63519 4.03350 0.183367 0.048984 -0.077206
3.29144 3.54055 6.76931 0.018669 -0.010072 0.039502
3.68924 5.87737 5.48673 0.110150 -0.010893 -0.104141
3.31875 2.24162 5.75726 -0.025318 0.023633 0.042944
5.99225 3.12841 4.43959 0.055661 -0.126720 0.044102
2.99145 5.15793 6.78496 -0.081536 0.004901 0.127562
5.03112 6.10750 4.54626 -0.009785 -0.156809 0.071355
3.26638 1.02520 6.59406 0.003363 -0.114339 0.066702
2.17436 2.32582 4.81929 -0.123197 -0.009792 -0.083150
6.61628 2.56094 3.22045 0.017463 -0.177152 0.065289
6.92337 3.24076 5.59598 0.082395 -0.117946 0.011272
1.52126 5.39556 6.70160 0.070630 0.004904 -0.041307
3.55006 5.70229 8.05865 0.013147 -0.036038 -0.124163
3.51249 8.17487 4.22801 -0.294377 0.268821 0.100362
4.81662 6.83743 3.27790 -0.165783 0.024610 0.051106
6.04475 6.80721 5.38359 0.066237 -0.062932 0.014984
3.14136 7.75942 4.73940 -0.081115 0.474779 -0.143094
-----------------------------------------------------------------------------------
total drift: 0.002502 0.005911 -0.006985
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.0156376580 eV
energy without entropy= -91.0314972653 energy(sigma->0) = -91.02092419
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.974 0.005 4.215
2 1.237 2.984 0.005 4.226
3 1.238 2.970 0.005 4.213
4 1.235 2.978 0.005 4.218
5 0.674 0.962 0.307 1.944
6 0.674 0.964 0.312 1.950
7 0.672 0.955 0.306 1.933
8 0.674 0.956 0.306 1.936
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.159 0.001 0.000 0.160
16 0.153 0.001 0.000 0.154
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 26.18
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 153.765
User time (sec): 153.033
System time (sec): 0.732
Elapsed time (sec): 153.891
Maximum memory used (kb): 886408.
Average memory used (kb): N/A
Minor page faults: 134383
Major page faults: 0
Voluntary context switches: 2335