./iterations/neb0_image09_iter84_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 00:23:41
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.213 0.495- 6 1.64 5 1.64
2 0.560 0.452 0.401- 8 1.64 6 1.64
3 0.328 0.355 0.676- 7 1.65 5 1.65
4 0.369 0.585 0.538- 8 1.64 7 1.65
5 0.336 0.216 0.586- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.297 0.516 0.669- 14 1.49 13 1.49 4 1.65 3 1.65
8 0.507 0.599 0.451- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.340 0.102 0.681- 5 1.49
10 0.218 0.209 0.495- 5 1.49
11 0.659 0.233 0.325- 6 1.48
12 0.702 0.306 0.557- 6 1.49
13 0.150 0.538 0.656- 7 1.49
14 0.351 0.576 0.794- 7 1.49
15 0.323 0.879 0.414- 18 0.75
16 0.476 0.679 0.330- 8 1.48
17 0.612 0.664 0.536- 8 1.49
18 0.307 0.852 0.482- 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)
0.472369400 0.213483200 0.494925170
0.560087140 0.451989300 0.401246140
0.328341610 0.354505470 0.675884700
0.368557790 0.584635710 0.538325440
0.335883600 0.216439640 0.586384230
0.603134360 0.299415470 0.444966190
0.296747370 0.516029110 0.669469980
0.506893240 0.599292430 0.451000890
0.339708360 0.101918390 0.680910380
0.218296250 0.209390080 0.495044450
0.659121690 0.232555820 0.324988590
0.701773050 0.305592850 0.556642330
0.150344240 0.538016800 0.656076190
0.351314500 0.575821220 0.794140370
0.323373540 0.878758800 0.414084720
0.475790080 0.678926860 0.329695500
0.611618880 0.663634810 0.535523510
0.306731070 0.852111980 0.481749170
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)
0.47236940 0.21348320 0.49492517
0.56008714 0.45198930 0.40124614
0.32834161 0.35450547 0.67588470
0.36855779 0.58463571 0.53832544
0.33588360 0.21643964 0.58638423
0.60313436 0.29941547 0.44496619
0.29674737 0.51602911 0.66946998
0.50689324 0.59929243 0.45100089
0.33970836 0.10191839 0.68091038
0.21829625 0.20939008 0.49504445
0.65912169 0.23255582 0.32498859
0.70177305 0.30559285 0.55664233
0.15034424 0.53801680 0.65607619
0.35131450 0.57582122 0.79414037
0.32337354 0.87875880 0.41408472
0.47579008 0.67892686 0.32969550
0.61161888 0.66363481 0.53552351
0.30673107 0.85211198 0.48174917
position of ions in cartesian coordinates (Angst):
4.72369400 2.13483200 4.94925170
5.60087140 4.51989300 4.01246140
3.28341610 3.54505470 6.75884700
3.68557790 5.84635710 5.38325440
3.35883600 2.16439640 5.86384230
6.03134360 2.99415470 4.44966190
2.96747370 5.16029110 6.69469980
5.06893240 5.99292430 4.51000890
3.39708360 1.01918390 6.80910380
2.18296250 2.09390080 4.95044450
6.59121690 2.32555820 3.24988590
7.01773050 3.05592850 5.56642330
1.50344240 5.38016800 6.56076190
3.51314500 5.75821220 7.94140370
3.23373540 8.78758800 4.14084720
4.75790080 6.78926860 3.29695500
6.11618880 6.63634810 5.35523510
3.06731070 8.52111980 4.81749170
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1345
Maximum index for augmentation-charges 4066 (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) : 0.3746537E+03 (-0.1428133E+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 = 1077.93046305
-Hartree energ DENC = -2869.31145000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08691805
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01762825
eigenvalues EBANDS = -266.79464848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.65372887 eV
energy without entropy = 374.63610062 energy(sigma->0) = 374.64785279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3721378E+03 (-0.3597777E+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 = 1077.93046305
-Hartree energ DENC = -2869.31145000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08691805
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00518474
eigenvalues EBANDS = -638.92005335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.51588049 eV
energy without entropy = 2.51069575 energy(sigma->0) = 2.51415224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9937747E+02 (-0.9903949E+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 = 1077.93046305
-Hartree energ DENC = -2869.31145000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08691805
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01454861
eigenvalues EBANDS = -738.30688266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.86158495 eV
energy without entropy = -96.87613356 energy(sigma->0) = -96.86643448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4379704E+01 (-0.4370672E+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 = 1077.93046305
-Hartree energ DENC = -2869.31145000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08691805
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01864060
eigenvalues EBANDS = -742.69067900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24128929 eV
energy without entropy = -101.25992990 energy(sigma->0) = -101.24750283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8611405E-01 (-0.8607641E-01)
number of electron 49.9999988 magnetization
augmentation part 2.6987834 magnetization
Broyden mixing:
rms(total) = 0.22691E+01 rms(broyden)= 0.22682E+01
rms(prec ) = 0.27725E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.93046305
-Hartree energ DENC = -2869.31145000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08691805
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01830031
eigenvalues EBANDS = -742.77645276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32740335 eV
energy without entropy = -101.34570366 energy(sigma->0) = -101.33350345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8656743E+01 (-0.3088192E+01)
number of electron 49.9999989 magnetization
augmentation part 2.1299188 magnetization
Broyden mixing:
rms(total) = 0.11899E+01 rms(broyden)= 0.11896E+01
rms(prec ) = 0.13225E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1893
1.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.93046305
-Hartree energ DENC = -2971.23840173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91776987
PAW double counting = 3154.95794207 -3093.34671231
entropy T*S EENTRO = 0.01691352
eigenvalues EBANDS = -637.54378587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67066020 eV
energy without entropy = -92.68757372 energy(sigma->0) = -92.67629804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8694245E+00 (-0.1713403E+00)
number of electron 49.9999989 magnetization
augmentation part 2.0442181 magnetization
Broyden mixing:
rms(total) = 0.47965E+00 rms(broyden)= 0.47958E+00
rms(prec ) = 0.58380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
1.1123 1.4416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.93046305
-Hartree energ DENC = -2997.62114392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09515938
PAW double counting = 4868.62890101 -4807.14164769
entropy T*S EENTRO = 0.01509896
eigenvalues EBANDS = -612.34321770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80123570 eV
energy without entropy = -91.81633467 energy(sigma->0) = -91.80626869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3777987E+00 (-0.5450036E-01)
number of electron 49.9999989 magnetization
augmentation part 2.0630732 magnetization
Broyden mixing:
rms(total) = 0.16273E+00 rms(broyden)= 0.16272E+00
rms(prec ) = 0.22212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1950 1.1115 1.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.93046305
-Hartree energ DENC = -3013.33192191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40096482
PAW double counting = 5638.38811327 -5576.91221207
entropy T*S EENTRO = 0.01399589
eigenvalues EBANDS = -597.54799128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42343703 eV
energy without entropy = -91.43743292 energy(sigma->0) = -91.42810233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8227072E-01 (-0.1312420E-01)
number of electron 49.9999989 magnetization
augmentation part 2.0653039 magnetization
Broyden mixing:
rms(total) = 0.42459E-01 rms(broyden)= 0.42437E-01
rms(prec ) = 0.85976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5874
2.4470 1.0967 1.0967 1.7092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.93046305
-Hartree energ DENC = -3029.12556123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40321015
PAW double counting = 5939.34197839 -5877.91845676
entropy T*S EENTRO = 0.01396596
eigenvalues EBANDS = -582.62191707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34116631 eV
energy without entropy = -91.35513227 energy(sigma->0) = -91.34582163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8867889E-02 (-0.4638098E-02)
number of electron 49.9999989 magnetization
augmentation part 2.0545442 magnetization
Broyden mixing:
rms(total) = 0.30476E-01 rms(broyden)= 0.30464E-01
rms(prec ) = 0.53468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6497
2.4852 2.4852 0.9519 1.1629 1.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.93046305
-Hartree energ DENC = -3039.21021107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79644504
PAW double counting = 5951.44901481 -5890.04061665
entropy T*S EENTRO = 0.01427811
eigenvalues EBANDS = -572.90682292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33229842 eV
energy without entropy = -91.34657653 energy(sigma->0) = -91.33705779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4471388E-02 (-0.1326892E-02)
number of electron 49.9999989 magnetization
augmentation part 2.0619982 magnetization
Broyden mixing:
rms(total) = 0.14405E-01 rms(broyden)= 0.14397E-01
rms(prec ) = 0.30026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6677
2.8178 1.9599 1.9599 0.9501 1.1591 1.1591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.93046305
-Hartree energ DENC = -3040.32023607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69595585
PAW double counting = 5869.33143400 -5807.87503073
entropy T*S EENTRO = 0.01420887
eigenvalues EBANDS = -571.74871598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33676981 eV
energy without entropy = -91.35097868 energy(sigma->0) = -91.34150610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2969817E-02 (-0.3060882E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0625219 magnetization
Broyden mixing:
rms(total) = 0.11782E-01 rms(broyden)= 0.11781E-01
rms(prec ) = 0.19838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7872
3.6454 2.5615 2.0089 0.9833 1.0120 1.1497 1.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.93046305
-Hartree energ DENC = -3043.38969041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79643804
PAW double counting = 5886.58754104 -5825.12805009
entropy T*S EENTRO = 0.01417117
eigenvalues EBANDS = -568.78576362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33973963 eV
energy without entropy = -91.35391080 energy(sigma->0) = -91.34446335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3839662E-02 (-0.1724675E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0595977 magnetization
Broyden mixing:
rms(total) = 0.43222E-02 rms(broyden)= 0.43179E-02
rms(prec ) = 0.87138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8892
4.6059 2.5768 2.1636 1.4942 1.1558 1.1558 0.9722 0.9895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.93046305
-Hartree energ DENC = -3045.04800028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81509066
PAW double counting = 5889.27093778 -5827.81354835
entropy T*S EENTRO = 0.01422456
eigenvalues EBANDS = -567.14789790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34357929 eV
energy without entropy = -91.35780386 energy(sigma->0) = -91.34832081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3324071E-02 (-0.5359329E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0593385 magnetization
Broyden mixing:
rms(total) = 0.34850E-02 rms(broyden)= 0.34834E-02
rms(prec ) = 0.55200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9465
5.5835 2.6803 2.3804 1.5740 0.9217 1.0951 1.0951 1.0941 1.0941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.93046305
-Hartree energ DENC = -3045.64623156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82131836
PAW double counting = 5895.39094203 -5833.93426800
entropy T*S EENTRO = 0.01425264
eigenvalues EBANDS = -566.55853107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34690336 eV
energy without entropy = -91.36115600 energy(sigma->0) = -91.35165424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1700047E-02 (-0.1592025E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0588668 magnetization
Broyden mixing:
rms(total) = 0.34877E-02 rms(broyden)= 0.34874E-02
rms(prec ) = 0.47638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0277
6.3934 2.8537 2.4150 2.0412 1.1998 1.1998 0.9577 0.9577 1.1293 1.1293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.93046305
-Hartree energ DENC = -3045.86197075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82595079
PAW double counting = 5896.06701976 -5834.61212584
entropy T*S EENTRO = 0.01423593
eigenvalues EBANDS = -566.34732755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34860341 eV
energy without entropy = -91.36283933 energy(sigma->0) = -91.35334872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1193990E-02 (-0.3600956E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0602874 magnetization
Broyden mixing:
rms(total) = 0.21531E-02 rms(broyden)= 0.21508E-02
rms(prec ) = 0.28524E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0201
6.9083 3.2391 2.5256 1.9896 1.1913 0.9552 0.9552 1.1501 1.1501 1.0781
1.0781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.93046305
-Hartree energ DENC = -3045.64118436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80850662
PAW double counting = 5887.63244801 -5826.17408753
entropy T*S EENTRO = 0.01421246
eigenvalues EBANDS = -566.55530684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34979740 eV
energy without entropy = -91.36400986 energy(sigma->0) = -91.35453489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2297613E-03 (-0.5859897E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0600851 magnetization
Broyden mixing:
rms(total) = 0.11640E-02 rms(broyden)= 0.11636E-02
rms(prec ) = 0.15355E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0357
7.1165 3.5503 2.6230 2.2588 1.6493 1.1682 1.1682 1.1065 1.1065 0.8893
0.8960 0.8960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.93046305
-Hartree energ DENC = -3045.68484655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81117053
PAW double counting = 5890.00825618 -5828.55090385
entropy T*S EENTRO = 0.01423323
eigenvalues EBANDS = -566.51355095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35002716 eV
energy without entropy = -91.36426039 energy(sigma->0) = -91.35477157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 558
total energy-change (2. order) :-0.2622338E-03 (-0.4632555E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0600064 magnetization
Broyden mixing:
rms(total) = 0.10509E-02 rms(broyden)= 0.10505E-02
rms(prec ) = 0.13111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0296
7.3548 4.1395 2.6258 2.3786 1.8670 1.1513 1.1513 1.0664 1.0664 0.9162
0.9162 0.8755 0.8755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.93046305
-Hartree energ DENC = -3045.64321996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80937819
PAW double counting = 5889.71584190 -5828.25823221
entropy T*S EENTRO = 0.01423698
eigenvalues EBANDS = -566.55390854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35028939 eV
energy without entropy = -91.36452638 energy(sigma->0) = -91.35503506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4614449E-04 (-0.5992111E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0598710 magnetization
Broyden mixing:
rms(total) = 0.49038E-03 rms(broyden)= 0.49025E-03
rms(prec ) = 0.63581E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0252
7.6070 4.2666 2.6702 2.4349 1.8656 1.0905 1.0905 1.1646 1.1646 1.0693
1.0693 0.9469 0.9565 0.9565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.93046305
-Hartree energ DENC = -3045.65233674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81022751
PAW double counting = 5890.33319317 -5828.87592486
entropy T*S EENTRO = 0.01423174
eigenvalues EBANDS = -566.54534061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35033554 eV
energy without entropy = -91.36456727 energy(sigma->0) = -91.35507945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 413
total energy-change (2. order) :-0.3866661E-04 (-0.1559634E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0598292 magnetization
Broyden mixing:
rms(total) = 0.44872E-03 rms(broyden)= 0.44816E-03
rms(prec ) = 0.57847E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9943
7.7400 4.5205 2.6485 2.5911 1.7949 1.5556 0.9861 0.9861 1.1433 1.1433
1.0823 1.0823 0.9342 0.9342 0.7726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.93046305
-Hartree energ DENC = -3045.65380816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81037115
PAW double counting = 5890.43586930 -5828.97867410
entropy T*S EENTRO = 0.01422457
eigenvalues EBANDS = -566.54397122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35037421 eV
energy without entropy = -91.36459878 energy(sigma->0) = -91.35511573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1378041E-04 (-0.2840190E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0598257 magnetization
Broyden mixing:
rms(total) = 0.38648E-03 rms(broyden)= 0.38646E-03
rms(prec ) = 0.49139E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0126
7.9200 4.7698 2.7880 2.6472 1.9581 1.9581 1.0293 1.0293 1.1720 1.1720
1.0913 1.0913 0.9304 0.9304 0.8573 0.8573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.93046305
-Hartree energ DENC = -3045.65407884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81040847
PAW double counting = 5890.74046197 -5829.28332967
entropy T*S EENTRO = 0.01422652
eigenvalues EBANDS = -566.54369068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35038799 eV
energy without entropy = -91.36461450 energy(sigma->0) = -91.35513016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.6544497E-05 (-0.2347388E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0598257 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.93046305
-Hartree energ DENC = -3045.65586265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81052967
PAW double counting = 5890.98015861 -5829.52310514
entropy T*S EENTRO = 0.01422984
eigenvalues EBANDS = -566.54195912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35039453 eV
energy without entropy = -91.36462437 energy(sigma->0) = -91.35513781
--------------------------------------------------------------------------------------------------------
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 -79.6812 2 -79.7031 3 -79.7318 4 -79.7423 5 -93.1433
6 -93.1288 7 -93.1758 8 -93.1356 9 -39.6829 10 -39.6538
11 -39.6891 12 -39.6381 13 -39.7197 14 -39.7144 15 -40.4186
16 -39.6732 17 -39.6611 18 -40.4279
E-fermi : -5.7264 XC(G=0): -2.5948 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3217 2.00000
2 -23.8000 2.00000
3 -23.7871 2.00000
4 -23.2438 2.00000
5 -14.2733 2.00000
6 -13.0546 2.00000
7 -13.0246 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.679 -16.760 -0.042 -0.020 0.003 0.053 0.025 -0.003
-16.760 20.565 0.054 0.025 -0.003 -0.068 -0.032 0.004
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-0.020 0.025 0.013 -10.253 0.066 -0.017 12.666 -0.088
0.003 -0.003 -0.037 0.066 -10.341 0.049 -0.088 12.783
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-0.003 0.004 0.049 -0.088 12.783 -0.066 0.118 -15.722
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.148 0.068 -0.010 0.060 0.028 -0.004
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0.148 0.137 2.265 -0.029 0.073 0.279 -0.018 0.050
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-0.004 -0.002 0.050 -0.089 0.409 0.014 -0.025 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 79.79137 1252.21692 -254.07994 -77.45082 -63.65816 -727.63655
Hartree 788.37770 1702.21118 555.05866 -57.50188 -42.05949 -470.92793
E(xc) -204.62554 -204.02920 -204.69753 -0.04949 -0.09833 -0.63475
Local -1448.88412 -3514.71978 -885.84810 134.11793 101.97226 1173.80734
n-local 15.30694 14.34831 14.87304 -0.03337 0.17305 0.70069
augment 7.61437 6.97257 7.87863 0.04433 0.07967 0.78817
Kinetic 752.03302 732.75199 756.23112 0.81834 3.60283 23.64690
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8532062 -2.7149572 -3.0510665 -0.0549532 0.0118266 -0.2561274
in kB -4.5713422 -4.3498428 -4.8883495 -0.0880448 0.0189484 -0.4103615
external PRESSURE = -4.6031782 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.357E+02 0.189E+03 0.580E+02 0.368E+02 -.206E+03 -.662E+02 -.109E+01 0.173E+02 0.818E+01 0.103E-04 -.189E-03 -.263E-04
-.118E+03 -.406E+02 0.168E+03 0.120E+03 0.415E+02 -.186E+03 -.186E+01 -.933E+00 0.187E+02 0.120E-03 0.224E-03 -.601E-03
0.720E+02 0.537E+02 -.190E+03 -.672E+02 -.583E+02 0.209E+03 -.472E+01 0.470E+01 -.188E+02 -.362E-04 0.216E-04 0.518E-03
0.964E+02 -.156E+03 0.205E+02 -.110E+03 0.167E+03 -.291E+02 0.132E+02 -.105E+02 0.879E+01 0.227E-04 0.806E-04 0.918E-04
0.113E+03 0.140E+03 -.252E+02 -.116E+03 -.143E+03 0.252E+02 0.251E+01 0.227E+01 -.202E-02 0.158E-04 0.289E-03 0.290E-03
-.169E+03 0.766E+02 0.410E+02 0.172E+03 -.777E+02 -.409E+02 -.332E+01 0.113E+01 -.148E+00 -.166E-03 0.469E-03 -.189E-03
0.111E+03 -.888E+02 -.129E+03 -.112E+03 0.904E+02 0.132E+03 0.181E+01 -.168E+01 -.227E+01 0.113E-03 -.359E-03 0.107E-03
-.813E+02 -.152E+03 0.583E+02 0.830E+02 0.155E+03 -.589E+02 -.165E+01 -.288E+01 0.487E+00 0.130E-03 -.450E-03 -.175E-03
0.831E+01 0.402E+02 -.325E+02 -.822E+01 -.427E+02 0.345E+02 -.862E-01 0.247E+01 -.204E+01 -.325E-04 -.392E-04 0.485E-04
0.458E+02 0.168E+02 0.250E+02 -.483E+02 -.169E+02 -.269E+02 0.248E+01 0.162E+00 0.194E+01 -.420E-04 0.514E-05 0.180E-04
-.300E+02 0.253E+02 0.395E+02 0.312E+02 -.268E+02 -.421E+02 -.122E+01 0.145E+01 0.262E+01 0.289E-04 0.775E-06 -.716E-04
-.458E+02 0.735E+01 -.283E+02 0.479E+02 -.721E+01 0.306E+02 -.208E+01 -.117E+00 -.235E+01 0.441E-04 0.357E-04 0.369E-04
0.515E+02 -.144E+02 -.864E+01 -.546E+02 0.149E+02 0.835E+01 0.314E+01 -.472E+00 0.290E+00 -.331E-04 -.242E-04 0.548E-04
-.510E+01 -.248E+02 -.485E+02 0.628E+01 0.260E+02 0.512E+02 -.117E+01 -.128E+01 -.268E+01 0.111E-04 0.843E-05 0.542E-04
0.519E+01 -.128E+02 0.287E+02 -.403E+01 0.147E+02 -.335E+02 -.113E+01 -.181E+01 0.465E+01 0.436E-04 0.811E-05 0.193E-04
0.817E+00 -.321E+02 0.429E+02 -.148E+01 0.338E+02 -.455E+02 0.685E+00 -.173E+01 0.264E+01 0.293E-04 0.232E-04 -.547E-04
-.400E+02 -.318E+02 -.193E+02 0.422E+02 0.332E+02 0.210E+02 -.221E+01 -.136E+01 -.177E+01 0.507E-05 0.312E-05 0.794E-05
0.162E+02 -.381E+01 -.129E+02 -.175E+02 0.192E+01 0.176E+02 0.116E+01 0.185E+01 -.464E+01 0.450E-04 0.190E-04 0.191E-04
-----------------------------------------------------------------------------------------------
-.448E+01 -.859E+01 -.136E+02 -.320E-13 -.149E-13 -.533E-13 0.446E+01 0.856E+01 0.136E+02 0.310E-03 0.127E-03 0.147E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72369 2.13483 4.94925 -0.023373 -0.005736 0.002382
5.60087 4.51989 4.01246 0.038048 -0.030797 0.014207
3.28342 3.54505 6.75885 -0.009601 0.041468 -0.011418
3.68558 5.84636 5.38325 -0.070506 -0.038086 0.098931
3.35884 2.16440 5.86384 -0.012844 -0.038835 -0.010139
6.03134 2.99415 4.44966 -0.001811 0.008328 -0.009787
2.96747 5.16029 6.69470 0.015039 -0.055012 -0.015762
5.06893 5.99292 4.51001 0.056074 0.019955 -0.077160
3.39708 1.01918 6.80910 0.005806 0.012142 -0.003965
2.18296 2.09390 4.95044 0.010725 0.000201 0.013230
6.59122 2.32556 3.24989 -0.007006 -0.018701 -0.002267
7.01773 3.05593 5.56642 0.011705 0.024714 -0.011697
1.50344 5.38017 6.56076 -0.004265 0.011147 -0.005124
3.51315 5.75821 7.94140 0.002990 0.012476 0.007099
3.23374 8.78759 4.14085 0.026253 0.115483 -0.150894
4.75790 6.78927 3.29695 0.027529 -0.026606 0.017630
6.11619 6.63635 5.35524 -0.005228 -0.005009 -0.006602
3.06731 8.52112 4.81749 -0.059534 -0.027133 0.151337
-----------------------------------------------------------------------------------
total drift: -0.019356 -0.030406 -0.008026
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3503945302 eV
energy without entropy= -91.3646243675 energy(sigma->0) = -91.35513781
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.975 0.005 4.216
2 1.236 2.974 0.005 4.215
3 1.237 2.970 0.005 4.212
4 1.236 2.974 0.005 4.215
5 0.672 0.955 0.304 1.932
6 0.672 0.957 0.306 1.934
7 0.673 0.956 0.304 1.933
8 0.673 0.957 0.306 1.936
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.654
User time (sec): 157.790
System time (sec): 0.864
Elapsed time (sec): 158.915
Maximum memory used (kb): 888712.
Average memory used (kb): N/A
Minor page faults: 145195
Major page faults: 0
Voluntary context switches: 3947