iterations/neb0_image07_iter50_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:48:19
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 0.218 0.482- 6 1.64 5 1.65
2 0.549 0.464 0.401- 8 1.64 6 1.64
3 0.334 0.355 0.673- 7 1.65 5 1.65
4 0.366 0.590 0.550- 7 1.66 8 1.66
5 0.332 0.225 0.572- 9 1.48 10 1.49 3 1.65 1 1.65
6 0.599 0.313 0.443- 11 1.48 12 1.50 1 1.64 2 1.64
7 0.297 0.516 0.681- 14 1.50 13 1.50 3 1.65 4 1.66
8 0.501 0.611 0.455- 16 1.49 17 1.49 2 1.64 4 1.66
9 0.329 0.106 0.660- 5 1.48
10 0.215 0.234 0.479- 5 1.49
11 0.663 0.251 0.324- 6 1.48
12 0.694 0.330 0.557- 6 1.50
13 0.149 0.536 0.678- 7 1.50
14 0.352 0.571 0.808- 7 1.50
15 0.345 0.811 0.418- 18 0.75
16 0.487 0.684 0.327- 8 1.49
17 0.601 0.680 0.542- 8 1.49
18 0.328 0.778 0.483- 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)
0.470440960 0.218324290 0.482252920
0.548822560 0.463813290 0.401088210
0.333710970 0.355067350 0.673104780
0.365787960 0.590162410 0.549525700
0.331836800 0.225075560 0.571646500
0.598736280 0.312961170 0.442719050
0.297256900 0.515554530 0.680563500
0.501225310 0.610649300 0.455018750
0.328504720 0.106475080 0.659825960
0.214844720 0.234073030 0.479139460
0.663384690 0.251119100 0.324315000
0.693815360 0.329650130 0.556902170
0.148597580 0.535697670 0.677872670
0.352364590 0.570895100 0.808129890
0.345225240 0.810553010 0.417730550
0.486772820 0.683815040 0.326569440
0.600875930 0.680325490 0.541613450
0.327882790 0.778306440 0.483039980
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)
0.47044096 0.21832429 0.48225292
0.54882256 0.46381329 0.40108821
0.33371097 0.35506735 0.67310478
0.36578796 0.59016241 0.54952570
0.33183680 0.22507556 0.57164650
0.59873628 0.31296117 0.44271905
0.29725690 0.51555453 0.68056350
0.50122531 0.61064930 0.45501875
0.32850472 0.10647508 0.65982596
0.21484472 0.23407303 0.47913946
0.66338469 0.25111910 0.32431500
0.69381536 0.32965013 0.55690217
0.14859758 0.53569767 0.67787267
0.35236459 0.57089510 0.80812989
0.34522524 0.81055301 0.41773055
0.48677282 0.68381504 0.32656944
0.60087593 0.68032549 0.54161345
0.32788279 0.77830644 0.48303998
position of ions in cartesian coordinates (Angst):
4.70440960 2.18324290 4.82252920
5.48822560 4.63813290 4.01088210
3.33710970 3.55067350 6.73104780
3.65787960 5.90162410 5.49525700
3.31836800 2.25075560 5.71646500
5.98736280 3.12961170 4.42719050
2.97256900 5.15554530 6.80563500
5.01225310 6.10649300 4.55018750
3.28504720 1.06475080 6.59825960
2.14844720 2.34073030 4.79139460
6.63384690 2.51119100 3.24315000
6.93815360 3.29650130 5.56902170
1.48597580 5.35697670 6.77872670
3.52364590 5.70895100 8.08129890
3.45225240 8.10553010 4.17730550
4.86772820 6.83815040 3.26569440
6.00875930 6.80325490 5.41613450
3.27882790 7.78306440 4.83039980
--------------------------------------------------------------------------------------------------------
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 1350
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3737670E+03 (-0.1430674E+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 = 1118.50730918
-Hartree energ DENC = -2910.11473279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34639354
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00732999
eigenvalues EBANDS = -267.70409543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.76702248 eV
energy without entropy = 373.75969249 energy(sigma->0) = 373.76457915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3699627E+03 (-0.3571034E+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 = 1118.50730918
-Hartree energ DENC = -2910.11473279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34639354
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00463600
eigenvalues EBANDS = -637.66414028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.80428364 eV
energy without entropy = 3.79964764 energy(sigma->0) = 3.80273831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1000701E+03 (-0.9973084E+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 = 1118.50730918
-Hartree energ DENC = -2910.11473279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34639354
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01556744
eigenvalues EBANDS = -737.74519983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.26584448 eV
energy without entropy = -96.28141191 energy(sigma->0) = -96.27103362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4441818E+01 (-0.4431339E+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 = 1118.50730918
-Hartree energ DENC = -2910.11473279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34639354
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02091220
eigenvalues EBANDS = -742.19236222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.70766210 eV
energy without entropy = -100.72857430 energy(sigma->0) = -100.71463283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8847654E-01 (-0.8843944E-01)
number of electron 50.0000072 magnetization
augmentation part 2.6932646 magnetization
Broyden mixing:
rms(total) = 0.22557E+01 rms(broyden)= 0.22548E+01
rms(prec ) = 0.27581E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.50730918
-Hartree energ DENC = -2910.11473279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34639354
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02050394
eigenvalues EBANDS = -742.28043050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.79613864 eV
energy without entropy = -100.81664258 energy(sigma->0) = -100.80297329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8560666E+01 (-0.3059169E+01)
number of electron 50.0000061 magnetization
augmentation part 2.1252020 magnetization
Broyden mixing:
rms(total) = 0.11803E+01 rms(broyden)= 0.11800E+01
rms(prec ) = 0.13129E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
1.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.50730918
-Hartree energ DENC = -3011.60661614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.08753110
PAW double counting = 3136.91084626 -3075.28128129
entropy T*S EENTRO = 0.02225436
eigenvalues EBANDS = -637.51066765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.23547298 eV
energy without entropy = -92.25772735 energy(sigma->0) = -92.24289110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8568905E+00 (-0.1654976E+00)
number of electron 50.0000060 magnetization
augmentation part 2.0386195 magnetization
Broyden mixing:
rms(total) = 0.48128E+00 rms(broyden)= 0.48122E+00
rms(prec ) = 0.58649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2756
1.1118 1.4394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.50730918
-Hartree energ DENC = -3038.01203176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21757547
PAW double counting = 4819.57323737 -4758.05947138
entropy T*S EENTRO = 0.01845034
eigenvalues EBANDS = -612.25880289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.37858250 eV
energy without entropy = -91.39703284 energy(sigma->0) = -91.38473261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3822437E+00 (-0.5677576E-01)
number of electron 50.0000060 magnetization
augmentation part 2.0585799 magnetization
Broyden mixing:
rms(total) = 0.16230E+00 rms(broyden)= 0.16228E+00
rms(prec ) = 0.22309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4659
2.1783 1.1097 1.1097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.50730918
-Hartree energ DENC = -3053.82704110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50370825
PAW double counting = 5574.25743846 -5512.74947885
entropy T*S EENTRO = 0.01562345
eigenvalues EBANDS = -597.33904938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99633880 eV
energy without entropy = -91.01196225 energy(sigma->0) = -91.00154662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8521815E-01 (-0.1303155E-01)
number of electron 50.0000060 magnetization
augmentation part 2.0601161 magnetization
Broyden mixing:
rms(total) = 0.42952E-01 rms(broyden)= 0.42929E-01
rms(prec ) = 0.87404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5912
2.4785 1.0927 1.0927 1.7007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.50730918
-Hartree energ DENC = -3069.81897744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49677341
PAW double counting = 5863.31595244 -5801.86239461
entropy T*S EENTRO = 0.01513365
eigenvalues EBANDS = -582.20006847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91112065 eV
energy without entropy = -90.92625430 energy(sigma->0) = -90.91616520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1018922E-01 (-0.4914394E-02)
number of electron 50.0000060 magnetization
augmentation part 2.0495106 magnetization
Broyden mixing:
rms(total) = 0.31448E-01 rms(broyden)= 0.31435E-01
rms(prec ) = 0.54334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6258
2.4522 2.4522 0.9391 1.1427 1.1427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.50730918
-Hartree energ DENC = -3080.31223057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91071167
PAW double counting = 5880.39126807 -5818.95288188
entropy T*S EENTRO = 0.01532341
eigenvalues EBANDS = -572.09558249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.90093143 eV
energy without entropy = -90.91625484 energy(sigma->0) = -90.90603923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4632512E-02 (-0.1317508E-02)
number of electron 50.0000060 magnetization
augmentation part 2.0568547 magnetization
Broyden mixing:
rms(total) = 0.14841E-01 rms(broyden)= 0.14833E-01
rms(prec ) = 0.30747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6207
2.6886 2.3005 0.9286 1.1439 1.1439 1.5184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.50730918
-Hartree energ DENC = -3081.20530791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79816356
PAW double counting = 5792.00691287 -5730.52122144
entropy T*S EENTRO = 0.01520134
eigenvalues EBANDS = -571.14177273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.90556394 eV
energy without entropy = -90.92076528 energy(sigma->0) = -90.91063106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.2762787E-02 (-0.3295733E-03)
number of electron 50.0000060 magnetization
augmentation part 2.0585318 magnetization
Broyden mixing:
rms(total) = 0.14744E-01 rms(broyden)= 0.14742E-01
rms(prec ) = 0.23425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6986
3.2166 2.6521 1.7559 1.0134 1.0134 1.1195 1.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.50730918
-Hartree energ DENC = -3083.86490067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87870193
PAW double counting = 5805.15399868 -5743.66239470
entropy T*S EENTRO = 0.01506959
eigenvalues EBANDS = -568.57126193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.90832673 eV
energy without entropy = -90.92339632 energy(sigma->0) = -90.91334993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3830576E-02 (-0.2960075E-03)
number of electron 50.0000060 magnetization
augmentation part 2.0540876 magnetization
Broyden mixing:
rms(total) = 0.57177E-02 rms(broyden)= 0.57096E-02
rms(prec ) = 0.10535E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7499
4.0003 2.4242 2.3066 0.9599 1.0837 1.0837 1.0702 1.0702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.50730918
-Hartree energ DENC = -3085.83488981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91685658
PAW double counting = 5814.04234195 -5752.55509260
entropy T*S EENTRO = 0.01509704
eigenvalues EBANDS = -566.63893083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91215731 eV
energy without entropy = -90.92725435 energy(sigma->0) = -90.91718965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2275290E-02 (-0.5321485E-04)
number of electron 50.0000060 magnetization
augmentation part 2.0537081 magnetization
Broyden mixing:
rms(total) = 0.52158E-02 rms(broyden)= 0.52152E-02
rms(prec ) = 0.79685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9130
5.4382 2.6846 2.3615 1.4782 0.9301 1.1201 1.1201 1.0422 1.0422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.50730918
-Hartree energ DENC = -3086.60370786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93724947
PAW double counting = 5822.77096082 -5761.28361923
entropy T*S EENTRO = 0.01511474
eigenvalues EBANDS = -565.89289091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91443260 eV
energy without entropy = -90.92954734 energy(sigma->0) = -90.91947085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2983187E-02 (-0.3947986E-04)
number of electron 50.0000060 magnetization
augmentation part 2.0539015 magnetization
Broyden mixing:
rms(total) = 0.35049E-02 rms(broyden)= 0.35042E-02
rms(prec ) = 0.49376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9286
6.1216 2.7253 2.3137 1.9630 0.9310 0.9310 1.0969 1.0969 1.0532 1.0532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.50730918
-Hartree energ DENC = -3086.87227871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93361990
PAW double counting = 5818.83551968 -5757.34985226
entropy T*S EENTRO = 0.01514457
eigenvalues EBANDS = -565.62202933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91741578 eV
energy without entropy = -90.93256035 energy(sigma->0) = -90.92246397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1103811E-02 (-0.2810390E-04)
number of electron 50.0000060 magnetization
augmentation part 2.0553520 magnetization
Broyden mixing:
rms(total) = 0.20402E-02 rms(broyden)= 0.20381E-02
rms(prec ) = 0.29500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9830
6.6002 3.0247 2.6007 1.8435 1.0937 1.0937 1.3809 1.1525 1.1525 0.9351
0.9351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.50730918
-Hartree energ DENC = -3086.69561731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91771574
PAW double counting = 5812.42273501 -5750.93416528
entropy T*S EENTRO = 0.01513386
eigenvalues EBANDS = -565.78678199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91851960 eV
energy without entropy = -90.93365346 energy(sigma->0) = -90.92356422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.6849876E-03 (-0.8034924E-05)
number of electron 50.0000060 magnetization
augmentation part 2.0550434 magnetization
Broyden mixing:
rms(total) = 0.10528E-02 rms(broyden)= 0.10523E-02
rms(prec ) = 0.14369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0506
7.0826 3.5692 2.5214 2.5214 1.7198 1.0696 1.0696 1.0924 1.0924 0.9224
0.9734 0.9734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.50730918
-Hartree energ DENC = -3086.74136865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92002151
PAW double counting = 5815.62032875 -5754.13264044
entropy T*S EENTRO = 0.01512667
eigenvalues EBANDS = -565.74313279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91920458 eV
energy without entropy = -90.93433125 energy(sigma->0) = -90.92424681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.2805498E-03 (-0.3328430E-05)
number of electron 50.0000060 magnetization
augmentation part 2.0549752 magnetization
Broyden mixing:
rms(total) = 0.71269E-03 rms(broyden)= 0.71259E-03
rms(prec ) = 0.90616E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0220
7.3874 3.9570 2.5711 2.3872 1.7046 1.0971 1.0971 1.0905 1.0905 1.0554
1.0554 0.8964 0.8964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.50730918
-Hartree energ DENC = -3086.67412442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91639977
PAW double counting = 5815.39388425 -5753.90599530
entropy T*S EENTRO = 0.01512706
eigenvalues EBANDS = -565.80723686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91948513 eV
energy without entropy = -90.93461219 energy(sigma->0) = -90.92452749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.3441249E-04 (-0.3175061E-06)
number of electron 50.0000060 magnetization
augmentation part 2.0549154 magnetization
Broyden mixing:
rms(total) = 0.38914E-03 rms(broyden)= 0.38904E-03
rms(prec ) = 0.51747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0656
7.6335 4.2844 2.5608 2.5608 1.7311 1.7311 1.1100 1.1100 1.1577 1.1577
0.9439 0.9439 0.9971 0.9971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.50730918
-Hartree energ DENC = -3086.68401054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91699636
PAW double counting = 5815.56312566 -5754.07543396
entropy T*S EENTRO = 0.01513563
eigenvalues EBANDS = -565.79779307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91951955 eV
energy without entropy = -90.93465518 energy(sigma->0) = -90.92456476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.6158816E-04 (-0.8850634E-06)
number of electron 50.0000060 magnetization
augmentation part 2.0548460 magnetization
Broyden mixing:
rms(total) = 0.27220E-03 rms(broyden)= 0.27198E-03
rms(prec ) = 0.34859E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0402
7.7744 4.6666 2.7107 2.5124 2.0418 1.6263 1.1157 1.1157 1.0330 1.0330
1.0979 1.0979 0.9080 0.9348 0.9348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.50730918
-Hartree energ DENC = -3086.68992583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91760034
PAW double counting = 5815.85290858 -5754.36541336
entropy T*S EENTRO = 0.01514569
eigenvalues EBANDS = -565.79235692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91958113 eV
energy without entropy = -90.93472682 energy(sigma->0) = -90.92462970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.8204911E-05 (-0.1653955E-06)
number of electron 50.0000060 magnetization
augmentation part 2.0548460 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.50730918
-Hartree energ DENC = -3086.69725023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91817514
PAW double counting = 5816.25453381 -5754.76713516
entropy T*S EENTRO = 0.01514159
eigenvalues EBANDS = -565.78551487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91958934 eV
energy without entropy = -90.93473093 energy(sigma->0) = -90.92463654
--------------------------------------------------------------------------------------------------------
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 -79.6908 2 -79.6414 3 -79.7241 4 -79.6955 5 -93.1639
6 -93.0925 7 -93.2518 8 -93.1700 9 -39.6922 10 -39.7398
11 -39.6635 12 -39.6282 13 -39.7224 14 -39.7179 15 -40.3257
16 -39.6309 17 -39.6668 18 -40.4871
E-fermi : -5.7360 XC(G=0): -2.5732 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3124 2.00000
2 -23.7760 2.00000
3 -23.7612 2.00000
4 -23.2029 2.00000
5 -14.2466 2.00000
6 -13.0257 2.00000
7 -13.0009 2.00000
8 -11.0161 2.00000
9 -10.4967 2.00000
10 -9.9626 2.00000
11 -9.5967 2.00000
12 -9.2701 2.00000
13 -9.1788 2.00000
14 -8.9141 2.00000
15 -8.5119 2.00000
16 -8.4338 2.00000
17 -8.0130 2.00000
18 -7.6266 2.00000
19 -7.5595 2.00000
20 -7.1096 2.00000
21 -6.9057 2.00000
22 -6.6622 2.00000
23 -6.2184 2.00339
24 -6.1766 2.00786
25 -5.8993 1.98835
26 0.1632 0.00000
27 0.3370 0.00000
28 0.4330 0.00000
29 0.6127 0.00000
30 0.7787 0.00000
31 1.2931 0.00000
32 1.4401 0.00000
33 1.4977 0.00000
34 1.5532 0.00000
35 1.7543 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3128 2.00000
2 -23.7765 2.00000
3 -23.7617 2.00000
4 -23.2035 2.00000
5 -14.2468 2.00000
6 -13.0260 2.00000
7 -13.0013 2.00000
8 -11.0167 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.760 20.565 0.061 0.030 -0.005 -0.077 -0.038 0.006
-0.048 0.061 -10.255 0.009 -0.038 12.669 -0.013 0.051
-0.024 0.030 0.009 -10.252 0.058 -0.013 12.664 -0.078
0.004 -0.005 -0.038 0.058 -10.345 0.051 -0.078 12.789
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0.030 -0.038 -0.013 12.664 -0.078 0.017 -15.564 0.105
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total augmentation occupancy for first ion, spin component: 1
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0.167 0.156 2.273 -0.025 0.076 0.285 -0.014 0.052
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-0.005 -0.002 0.052 -0.080 0.407 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 37.38553 1267.79657 -186.67694 -70.04552 -36.25913 -720.54300
Hartree 760.85078 1712.66075 613.17752 -54.35577 -31.73680 -471.53600
E(xc) -204.62548 -203.94757 -204.74305 -0.12560 -0.11215 -0.60641
Local -1378.96134 -3540.30709 -1011.81033 123.64333 65.88805 1169.79283
n-local 14.31723 14.30188 15.64216 0.65542 1.05385 -0.05616
augment 7.64875 6.97040 7.71513 -0.05069 -0.10185 0.76382
Kinetic 752.48561 734.71422 754.68854 -1.16902 0.59955 22.93187
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3658631 -0.2777740 -4.4739154 -1.4478494 -0.6684698 0.7469599
in kB -5.3927096 -0.4450431 -7.1680058 -2.3197115 -1.0710072 1.1967622
external PRESSURE = -4.3352528 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
-----------------------------------------------------------------------------------------------
-.358E+02 0.199E+03 0.712E+02 0.373E+02 -.219E+03 -.809E+02 -.163E+01 0.196E+02 0.977E+01 0.219E-03 -.855E-03 -.220E-03
-.110E+03 -.400E+02 0.172E+03 0.110E+03 0.406E+02 -.192E+03 0.698E+00 -.923E+00 0.198E+02 0.248E-03 -.138E-04 -.132E-03
0.605E+02 0.681E+02 -.192E+03 -.530E+02 -.745E+02 0.210E+03 -.764E+01 0.644E+01 -.182E+02 0.387E-03 -.492E-03 0.111E-02
0.956E+02 -.148E+03 -.323E+00 -.107E+03 0.158E+03 -.646E+01 0.119E+02 -.973E+01 0.687E+01 0.526E-04 0.458E-03 0.308E-03
0.122E+03 0.139E+03 -.847E+01 -.125E+03 -.141E+03 0.903E+01 0.256E+01 0.224E+01 -.475E+00 0.666E-03 0.669E-03 0.547E-03
-.174E+03 0.732E+02 0.372E+02 0.177E+03 -.734E+02 -.373E+02 -.307E+01 0.344E+00 -.127E-01 -.400E-03 -.795E-03 0.196E-03
0.110E+03 -.826E+02 -.141E+03 -.111E+03 0.835E+02 0.143E+03 0.178E+01 -.844E+00 -.283E+01 0.136E-03 -.129E-02 0.540E-03
-.788E+02 -.155E+03 0.527E+02 0.825E+02 0.156E+03 -.545E+02 -.379E+01 -.203E+01 0.181E+01 0.316E-03 0.474E-03 -.112E-03
0.114E+02 0.422E+02 -.291E+02 -.115E+02 -.449E+02 0.310E+02 0.530E-01 0.259E+01 -.197E+01 0.232E-04 -.316E-04 0.496E-04
0.463E+02 0.137E+02 0.270E+02 -.487E+02 -.136E+02 -.289E+02 0.245E+01 -.181E+00 0.195E+01 -.144E-04 -.108E-04 0.645E-05
-.327E+02 0.236E+02 0.388E+02 0.341E+02 -.249E+02 -.414E+02 -.139E+01 0.134E+01 0.258E+01 0.155E-04 -.974E-04 -.637E-04
-.461E+02 0.521E+01 -.292E+02 0.480E+02 -.500E+01 0.316E+02 -.199E+01 -.379E+00 -.236E+01 0.339E-04 -.183E-04 0.760E-04
0.508E+02 -.131E+02 -.126E+02 -.537E+02 0.135E+02 0.124E+02 0.309E+01 -.417E+00 0.226E-01 -.888E-04 -.352E-04 0.101E-03
-.531E+01 -.223E+02 -.488E+02 0.650E+01 0.234E+02 0.514E+02 -.114E+01 -.117E+01 -.269E+01 0.279E-04 -.731E-05 0.104E-03
0.787E+01 -.294E+02 0.306E+02 -.689E+01 0.321E+02 -.351E+02 -.112E+01 -.220E+01 0.447E+01 0.440E-04 0.675E-04 0.500E-04
-.381E+01 -.315E+02 0.445E+02 0.333E+01 0.330E+02 -.472E+02 0.225E+00 -.154E+01 0.282E+01 0.518E-04 0.123E-03 -.860E-04
-.397E+02 -.326E+02 -.199E+02 0.419E+02 0.340E+02 0.217E+02 -.207E+01 -.150E+01 -.181E+01 0.298E-04 0.783E-04 0.273E-04
0.217E+02 -.238E+02 -.836E+01 -.232E+02 0.220E+02 0.129E+02 0.130E+01 0.223E+01 -.448E+01 0.377E-04 0.127E-03 0.144E-04
-----------------------------------------------------------------------------------------------
-.198E+00 -.139E+02 -.153E+02 -.711E-14 0.153E-12 0.355E-14 0.215E+00 0.139E+02 0.152E+02 0.178E-02 -.165E-02 0.252E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70441 2.18324 4.82253 -0.137336 0.030486 0.148616
5.48823 4.63813 4.01088 0.232336 -0.305788 0.044264
3.33711 3.55067 6.73105 -0.117391 0.096264 0.050273
3.65788 5.90162 5.49526 0.025551 -0.229381 0.082790
3.31837 2.25076 5.71646 0.134577 0.011727 0.078751
5.98736 3.12961 4.42719 0.151517 0.097045 -0.066199
2.97257 5.15555 6.80563 0.127011 0.089420 -0.218762
5.01225 6.10649 4.55019 -0.049180 -0.060666 0.096535
3.28505 1.06475 6.59826 -0.061321 -0.167168 -0.038615
2.14845 2.34073 4.79139 0.073896 -0.024854 0.045305
6.63385 2.51119 3.24315 0.012412 -0.012947 0.019361
6.93815 3.29650 5.56902 -0.070291 -0.175690 0.016296
1.48598 5.35698 6.77873 0.222736 -0.018784 -0.146503
3.52365 5.70895 8.08130 0.044625 -0.087072 -0.165735
3.45225 8.10553 4.17731 -0.136365 0.451257 -0.086901
4.86773 6.83815 3.26569 -0.260437 0.023914 0.157615
6.00876 6.80325 5.41613 0.072964 -0.125921 -0.027865
3.27883 7.78306 4.83040 -0.265305 0.408157 0.010773
-----------------------------------------------------------------------------------
total drift: 0.018904 0.001503 -0.012901
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.9195893387 eV
energy without entropy= -90.9347309293 energy(sigma->0) = -90.92463654
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.967 0.005 4.211
2 1.238 2.977 0.005 4.220
3 1.238 2.968 0.005 4.211
4 1.235 2.968 0.005 4.208
5 0.674 0.954 0.300 1.927
6 0.673 0.959 0.306 1.938
7 0.670 0.944 0.297 1.910
8 0.673 0.948 0.301 1.922
9 0.153 0.001 0.000 0.154
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.151 0.001 0.000 0.152
15 0.160 0.001 0.000 0.162
16 0.153 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.69 1.22 26.09
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): 153.779
User time (sec): 152.999
System time (sec): 0.780
Elapsed time (sec): 153.931
Maximum memory used (kb): 883352.
Average memory used (kb): N/A
Minor page faults: 170528
Major page faults: 0
Voluntary context switches: 2122