iterations/neb0_image05_iter169_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 04:22:19
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 0.475 0.237 0.488- 6 1.63 5 1.63
2 0.540 0.495 0.484- 6 1.64 8 1.65
3 0.297 0.361 0.650- 5 1.64 7 1.64
4 0.222 0.588 0.516- 18 0.98 7 1.66
5 0.331 0.226 0.564- 9 1.47 10 1.48 1 1.63 3 1.64
6 0.596 0.342 0.462- 12 1.47 11 1.48 1 1.63 2 1.64
7 0.256 0.519 0.663- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.553 0.652 0.437- 15 1.48 16 1.50 17 1.51 2 1.65
9 0.338 0.116 0.663- 5 1.47
10 0.226 0.203 0.462- 5 1.48
11 0.647 0.326 0.324- 6 1.48
12 0.701 0.314 0.562- 6 1.47
13 0.135 0.527 0.749- 7 1.48
14 0.368 0.591 0.731- 7 1.49
15 0.455 0.728 0.518- 8 1.48
16 0.517 0.666 0.293- 8 1.50
17 0.691 0.706 0.464- 8 1.51
18 0.265 0.674 0.500- 4 0.98
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)
0.474775720 0.236542170 0.488100920
0.539669580 0.494845560 0.484112740
0.297168240 0.361256610 0.649738380
0.221716070 0.587952610 0.515838160
0.330604460 0.225817990 0.564212790
0.596160050 0.342011020 0.462420560
0.255774950 0.519294500 0.663440720
0.552838430 0.652210480 0.437273410
0.338090080 0.116237510 0.662511220
0.225564150 0.203011170 0.462213960
0.646527220 0.325956600 0.324469120
0.700906200 0.314170050 0.561786190
0.134850750 0.527282170 0.748585740
0.367506270 0.591183390 0.730725900
0.454861400 0.728475410 0.518466810
0.516909000 0.665619010 0.292571860
0.690709410 0.706156320 0.464401590
0.265454030 0.674495360 0.500188060
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)
0.47477572 0.23654217 0.48810092
0.53966958 0.49484556 0.48411274
0.29716824 0.36125661 0.64973838
0.22171607 0.58795261 0.51583816
0.33060446 0.22581799 0.56421279
0.59616005 0.34201102 0.46242056
0.25577495 0.51929450 0.66344072
0.55283843 0.65221048 0.43727341
0.33809008 0.11623751 0.66251122
0.22556415 0.20301117 0.46221396
0.64652722 0.32595660 0.32446912
0.70090620 0.31417005 0.56178619
0.13485075 0.52728217 0.74858574
0.36750627 0.59118339 0.73072590
0.45486140 0.72847541 0.51846681
0.51690900 0.66561901 0.29257186
0.69070941 0.70615632 0.46440159
0.26545403 0.67449536 0.50018806
position of ions in cartesian coordinates (Angst):
4.74775720 2.36542170 4.88100920
5.39669580 4.94845560 4.84112740
2.97168240 3.61256610 6.49738380
2.21716070 5.87952610 5.15838160
3.30604460 2.25817990 5.64212790
5.96160050 3.42011020 4.62420560
2.55774950 5.19294500 6.63440720
5.52838430 6.52210480 4.37273410
3.38090080 1.16237510 6.62511220
2.25564150 2.03011170 4.62213960
6.46527220 3.25956600 3.24469120
7.00906200 3.14170050 5.61786190
1.34850750 5.27282170 7.48585740
3.67506270 5.91183390 7.30725900
4.54861400 7.28475410 5.18466810
5.16909000 6.65619010 2.92571860
6.90709410 7.06156320 4.64401590
2.65454030 6.74495360 5.00188060
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1336
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 : 624
total energy-change (2. order) : 0.3709530E+03 (-0.1430372E+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 = 1013.29876725
-Hartree energ DENC = -2805.91150467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15394089
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01458024
eigenvalues EBANDS = -269.29844356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.95299765 eV
energy without entropy = 370.96757789 energy(sigma->0) = 370.95785773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3667236E+03 (-0.3527489E+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 = 1013.29876725
-Hartree energ DENC = -2805.91150467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15394089
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00441346
eigenvalues EBANDS = -636.04101118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.22942374 eV
energy without entropy = 4.22501027 energy(sigma->0) = 4.22795258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9948366E+02 (-0.9915260E+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 = 1013.29876725
-Hartree energ DENC = -2805.91150467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15394089
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02286404
eigenvalues EBANDS = -735.54312127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.25423578 eV
energy without entropy = -95.27709982 energy(sigma->0) = -95.26185712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4734136E+01 (-0.4722705E+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 = 1013.29876725
-Hartree energ DENC = -2805.91150467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15394089
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02902771
eigenvalues EBANDS = -740.28342063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.98837146 eV
energy without entropy = -100.01739917 energy(sigma->0) = -99.99804737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9565774E-01 (-0.9560359E-01)
number of electron 49.9999944 magnetization
augmentation part 2.6624386 magnetization
Broyden mixing:
rms(total) = 0.22290E+01 rms(broyden)= 0.22279E+01
rms(prec ) = 0.27340E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.29876725
-Hartree energ DENC = -2805.91150467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15394089
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02888497
eigenvalues EBANDS = -740.37893564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.08402921 eV
energy without entropy = -100.11291418 energy(sigma->0) = -100.09365753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8512425E+01 (-0.3003249E+01)
number of electron 49.9999949 magnetization
augmentation part 2.1078653 magnetization
Broyden mixing:
rms(total) = 0.11770E+01 rms(broyden)= 0.11766E+01
rms(prec ) = 0.13107E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1808
1.1808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.29876725
-Hartree energ DENC = -2907.96395950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.84560442
PAW double counting = 3120.50853912 -3058.91357654
entropy T*S EENTRO = 0.02263577
eigenvalues EBANDS = -635.00476632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.57160460 eV
energy without entropy = -91.59424037 energy(sigma->0) = -91.57914985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8253483E+00 (-0.1843451E+00)
number of electron 49.9999949 magnetization
augmentation part 2.0193698 magnetization
Broyden mixing:
rms(total) = 0.48164E+00 rms(broyden)= 0.48156E+00
rms(prec ) = 0.58840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2655
1.1328 1.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.29876725
-Hartree energ DENC = -2934.69615603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.95542049
PAW double counting = 4786.09652153 -4724.62535057
entropy T*S EENTRO = 0.02553413
eigenvalues EBANDS = -609.43614427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74625629 eV
energy without entropy = -90.77179042 energy(sigma->0) = -90.75476766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3793207E+00 (-0.5393107E-01)
number of electron 49.9999950 magnetization
augmentation part 2.0426161 magnetization
Broyden mixing:
rms(total) = 0.17006E+00 rms(broyden)= 0.17004E+00
rms(prec ) = 0.23222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
2.2093 1.1006 1.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.29876725
-Hartree energ DENC = -2949.95264359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.17562205
PAW double counting = 5506.23393037 -5444.76967679
entropy T*S EENTRO = 0.02519185
eigenvalues EBANDS = -595.01327788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36693555 eV
energy without entropy = -90.39212740 energy(sigma->0) = -90.37533283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8863614E-01 (-0.1441229E-01)
number of electron 49.9999950 magnetization
augmentation part 2.0461424 magnetization
Broyden mixing:
rms(total) = 0.44912E-01 rms(broyden)= 0.44885E-01
rms(prec ) = 0.89314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4531
2.3043 1.1304 1.1304 1.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.29876725
-Hartree energ DENC = -2966.25837161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19881574
PAW double counting = 5827.82494851 -5766.42068690
entropy T*S EENTRO = 0.02500584
eigenvalues EBANDS = -579.58192943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27829941 eV
energy without entropy = -90.30330525 energy(sigma->0) = -90.28663469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.7632195E-02 (-0.3447808E-02)
number of electron 49.9999950 magnetization
augmentation part 2.0369669 magnetization
Broyden mixing:
rms(total) = 0.30323E-01 rms(broyden)= 0.30306E-01
rms(prec ) = 0.58009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4538
2.1142 2.1142 1.0869 1.0869 0.8668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.29876725
-Hartree energ DENC = -2973.76481013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49822829
PAW double counting = 5854.40134029 -5793.00755799
entropy T*S EENTRO = 0.02523853
eigenvalues EBANDS = -572.35702464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27066722 eV
energy without entropy = -90.29590574 energy(sigma->0) = -90.27908006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2033806E-02 (-0.6658124E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0360730 magnetization
Broyden mixing:
rms(total) = 0.19070E-01 rms(broyden)= 0.19066E-01
rms(prec ) = 0.40603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4740
2.5367 2.1831 0.9757 0.9757 1.0863 1.0863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.29876725
-Hartree energ DENC = -2976.16108670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53206789
PAW double counting = 5823.67825493 -5762.26333338
entropy T*S EENTRO = 0.02523286
eigenvalues EBANDS = -570.01775508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27270102 eV
energy without entropy = -90.29793388 energy(sigma->0) = -90.28111198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2448113E-02 (-0.5988250E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0405468 magnetization
Broyden mixing:
rms(total) = 0.10537E-01 rms(broyden)= 0.10527E-01
rms(prec ) = 0.24932E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4963
2.6349 2.6349 1.0632 1.0975 1.0975 0.9730 0.9730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.29876725
-Hartree energ DENC = -2978.52206187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57484652
PAW double counting = 5804.28925450 -5742.85495667
entropy T*S EENTRO = 0.02507304
eigenvalues EBANDS = -567.72122310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27514913 eV
energy without entropy = -90.30022217 energy(sigma->0) = -90.28350681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3167959E-02 (-0.9539070E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0407702 magnetization
Broyden mixing:
rms(total) = 0.84265E-02 rms(broyden)= 0.84260E-02
rms(prec ) = 0.16532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6448
3.6068 2.4482 2.0511 0.9555 1.0145 1.0145 1.0338 1.0338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.29876725
-Hartree energ DENC = -2980.22684309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58897591
PAW double counting = 5784.97245414 -5723.53062521
entropy T*S EENTRO = 0.02509153
eigenvalues EBANDS = -566.04128882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27831709 eV
energy without entropy = -90.30340862 energy(sigma->0) = -90.28668094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3434158E-02 (-0.1423365E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0392653 magnetization
Broyden mixing:
rms(total) = 0.36425E-02 rms(broyden)= 0.36395E-02
rms(prec ) = 0.80111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7847
4.9040 2.6927 2.1999 1.0948 1.0948 1.0329 1.0329 1.0052 1.0052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.29876725
-Hartree energ DENC = -2981.95224373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62627698
PAW double counting = 5797.19935921 -5735.75858496
entropy T*S EENTRO = 0.02510924
eigenvalues EBANDS = -564.35558643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28175125 eV
energy without entropy = -90.30686049 energy(sigma->0) = -90.29012100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3077886E-02 (-0.3686476E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0388180 magnetization
Broyden mixing:
rms(total) = 0.31329E-02 rms(broyden)= 0.31321E-02
rms(prec ) = 0.51539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7829
5.2692 2.6664 2.3479 1.4408 1.0403 1.0403 1.0476 1.0476 0.9642 0.9642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.29876725
-Hartree energ DENC = -2982.25905756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61892155
PAW double counting = 5795.69758879 -5734.25766389
entropy T*S EENTRO = 0.02508153
eigenvalues EBANDS = -564.04361799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28482914 eV
energy without entropy = -90.30991066 energy(sigma->0) = -90.29318965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1855725E-02 (-0.2757344E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0394547 magnetization
Broyden mixing:
rms(total) = 0.13960E-02 rms(broyden)= 0.13946E-02
rms(prec ) = 0.25615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9242
6.5499 3.0539 2.4748 1.9377 1.0381 1.0381 1.0941 1.0941 0.9187 0.9832
0.9832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.29876725
-Hartree energ DENC = -2982.38314543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61615077
PAW double counting = 5795.59546310 -5734.15426927
entropy T*S EENTRO = 0.02506899
eigenvalues EBANDS = -563.91987147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28668486 eV
energy without entropy = -90.31175385 energy(sigma->0) = -90.29504119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.7078059E-03 (-0.5867048E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0395716 magnetization
Broyden mixing:
rms(total) = 0.13096E-02 rms(broyden)= 0.13093E-02
rms(prec ) = 0.18615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9407
6.6501 3.1217 2.4531 2.4531 1.0804 1.0804 1.1427 1.1427 1.0628 1.0628
0.9263 1.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.29876725
-Hartree energ DENC = -2982.38186233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61279811
PAW double counting = 5795.71407158 -5734.27251563
entropy T*S EENTRO = 0.02507572
eigenvalues EBANDS = -563.91887856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28739267 eV
energy without entropy = -90.31246839 energy(sigma->0) = -90.29575124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3900032E-03 (-0.7267117E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0395219 magnetization
Broyden mixing:
rms(total) = 0.70726E-03 rms(broyden)= 0.70653E-03
rms(prec ) = 0.95404E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9956
7.2724 4.0038 2.5924 2.3685 1.6539 1.0713 1.0713 1.0270 1.0270 1.0180
1.0180 0.9095 0.9095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.29876725
-Hartree energ DENC = -2982.34392074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61058589
PAW double counting = 5795.58208171 -5734.13997448
entropy T*S EENTRO = 0.02508386
eigenvalues EBANDS = -563.95555735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28778267 eV
energy without entropy = -90.31286653 energy(sigma->0) = -90.29614396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.5525509E-04 (-0.6580134E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0394382 magnetization
Broyden mixing:
rms(total) = 0.55474E-03 rms(broyden)= 0.55464E-03
rms(prec ) = 0.74227E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9752
7.4107 4.2041 2.6959 2.3959 1.7461 1.1052 1.1052 1.0298 1.0298 1.0434
1.0434 0.9225 0.9604 0.9604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.29876725
-Hartree energ DENC = -2982.35379319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61149485
PAW double counting = 5796.21293775 -5734.77114874
entropy T*S EENTRO = 0.02508366
eigenvalues EBANDS = -563.94633071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28783793 eV
energy without entropy = -90.31292159 energy(sigma->0) = -90.29619915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.4639831E-04 (-0.7955161E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0393434 magnetization
Broyden mixing:
rms(total) = 0.21298E-03 rms(broyden)= 0.21255E-03
rms(prec ) = 0.31938E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9575
7.4891 4.3912 2.5583 2.5583 1.7734 1.1486 1.1486 1.0502 1.0502 1.1350
1.1350 1.0362 1.0362 0.9259 0.9259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.29876725
-Hartree energ DENC = -2982.34942104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61162540
PAW double counting = 5796.00717475 -5734.56548872
entropy T*S EENTRO = 0.02508160
eigenvalues EBANDS = -563.95077476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28788432 eV
energy without entropy = -90.31296592 energy(sigma->0) = -90.29624486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2703433E-04 (-0.5086112E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0393871 magnetization
Broyden mixing:
rms(total) = 0.26093E-03 rms(broyden)= 0.26076E-03
rms(prec ) = 0.34155E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9854
7.8018 4.6470 2.7840 2.3524 2.3524 1.4947 1.0879 1.0879 1.0497 1.0497
0.9332 0.9332 1.0663 1.0663 1.0301 1.0301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.29876725
-Hartree energ DENC = -2982.34142170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61134942
PAW double counting = 5795.74576328 -5734.30408234
entropy T*S EENTRO = 0.02507802
eigenvalues EBANDS = -563.95851648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28791136 eV
energy without entropy = -90.31298938 energy(sigma->0) = -90.29627070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.8735401E-05 (-0.1446426E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0393871 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.29876725
-Hartree energ DENC = -2982.35010957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61194565
PAW double counting = 5795.95424165 -5734.51275414
entropy T*S EENTRO = 0.02507877
eigenvalues EBANDS = -563.95024088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28792009 eV
energy without entropy = -90.31299886 energy(sigma->0) = -90.29627968
--------------------------------------------------------------------------------------------------------
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 -79.7084 2 -79.7620 3 -79.6280 4 -79.5420 5 -93.0564
6 -93.0750 7 -92.8994 8 -92.9511 9 -39.6721 10 -39.6886
11 -39.7009 12 -39.6471 13 -39.4147 14 -39.4988 15 -40.0891
16 -39.8327 17 -39.8433 18 -43.7466
E-fermi : -5.7160 XC(G=0): -2.6191 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2648 2.00000
2 -23.9664 2.00000
3 -23.6865 2.00000
4 -23.3759 2.00000
5 -14.0693 2.00000
6 -13.4244 2.00000
7 -12.5361 2.00000
8 -11.4602 2.00000
9 -10.6169 2.00000
10 -9.8046 2.00000
11 -9.7365 2.00000
12 -9.3245 2.00000
13 -8.8891 2.00000
14 -8.7894 2.00000
15 -8.4963 2.00000
16 -8.0374 2.00000
17 -7.9245 2.00000
18 -7.7415 2.00000
19 -7.1990 2.00000
20 -7.0067 2.00000
21 -6.7714 2.00000
22 -6.6297 2.00000
23 -6.3556 2.00006
24 -5.9936 2.06439
25 -5.8603 1.93436
26 -0.0687 0.00000
27 0.0421 0.00000
28 0.4460 0.00000
29 0.6420 0.00000
30 0.8626 0.00000
31 1.3015 0.00000
32 1.4051 0.00000
33 1.5056 0.00000
34 1.5848 0.00000
35 1.7321 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2653 2.00000
2 -23.9668 2.00000
3 -23.6870 2.00000
4 -23.3764 2.00000
5 -14.0695 2.00000
6 -13.4247 2.00000
7 -12.5367 2.00000
8 -11.4603 2.00000
9 -10.6171 2.00000
10 -9.8048 2.00000
11 -9.7359 2.00000
12 -9.3262 2.00000
13 -8.8895 2.00000
14 -8.7914 2.00000
15 -8.4959 2.00000
16 -8.0366 2.00000
17 -7.9257 2.00000
18 -7.7412 2.00000
19 -7.2001 2.00000
20 -7.0079 2.00000
21 -6.7705 2.00000
22 -6.6347 2.00000
23 -6.3559 2.00006
24 -5.9926 2.06473
25 -5.8645 1.94770
26 -0.0033 0.00000
27 0.2549 0.00000
28 0.4301 0.00000
29 0.6175 0.00000
30 0.8711 0.00000
31 0.9837 0.00000
32 1.2760 0.00000
33 1.4510 0.00000
34 1.5267 0.00000
35 1.6765 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2653 2.00000
2 -23.9668 2.00000
3 -23.6870 2.00000
4 -23.3764 2.00000
5 -14.0687 2.00000
6 -13.4249 2.00000
7 -12.5384 2.00000
8 -11.4611 2.00000
9 -10.6121 2.00000
10 -9.8034 2.00000
11 -9.7447 2.00000
12 -9.3243 2.00000
13 -8.8878 2.00000
14 -8.7881 2.00000
15 -8.4986 2.00000
16 -8.0329 2.00000
17 -7.9325 2.00000
18 -7.7432 2.00000
19 -7.1989 2.00000
20 -7.0038 2.00000
21 -6.7743 2.00000
22 -6.6263 2.00000
23 -6.3602 2.00005
24 -5.9942 2.06420
25 -5.8570 1.92330
26 -0.0186 0.00000
27 0.0893 0.00000
28 0.5622 0.00000
29 0.6005 0.00000
30 0.7459 0.00000
31 1.0456 0.00000
32 1.3608 0.00000
33 1.3891 0.00000
34 1.5862 0.00000
35 1.8132 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2652 2.00000
2 -23.9669 2.00000
3 -23.6871 2.00000
4 -23.3764 2.00000
5 -14.0695 2.00000
6 -13.4247 2.00000
7 -12.5365 2.00000
8 -11.4609 2.00000
9 -10.6172 2.00000
10 -9.8052 2.00000
11 -9.7369 2.00000
12 -9.3249 2.00000
13 -8.8895 2.00000
14 -8.7899 2.00000
15 -8.4971 2.00000
16 -8.0379 2.00000
17 -7.9249 2.00000
18 -7.7422 2.00000
19 -7.1988 2.00000
20 -7.0077 2.00000
21 -6.7723 2.00000
22 -6.6303 2.00000
23 -6.3568 2.00006
24 -5.9940 2.06425
25 -5.8612 1.93740
26 -0.0633 0.00000
27 0.0946 0.00000
28 0.5929 0.00000
29 0.6509 0.00000
30 0.7293 0.00000
31 1.1631 0.00000
32 1.2736 0.00000
33 1.4716 0.00000
34 1.6698 0.00000
35 1.7268 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2652 2.00000
2 -23.9669 2.00000
3 -23.6870 2.00000
4 -23.3763 2.00000
5 -14.0686 2.00000
6 -13.4249 2.00000
7 -12.5385 2.00000
8 -11.4607 2.00000
9 -10.6118 2.00000
10 -9.8031 2.00000
11 -9.7438 2.00000
12 -9.3257 2.00000
13 -8.8877 2.00000
14 -8.7896 2.00000
15 -8.4977 2.00000
16 -8.0315 2.00000
17 -7.9332 2.00000
18 -7.7421 2.00000
19 -7.1993 2.00000
20 -7.0043 2.00000
21 -6.7726 2.00000
22 -6.6307 2.00000
23 -6.3599 2.00005
24 -5.9924 2.06481
25 -5.8601 1.93380
26 0.0633 0.00000
27 0.2705 0.00000
28 0.4683 0.00000
29 0.6837 0.00000
30 0.7845 0.00000
31 0.9334 0.00000
32 1.2711 0.00000
33 1.3013 0.00000
34 1.4615 0.00000
35 1.5787 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2653 2.00000
2 -23.9668 2.00000
3 -23.6869 2.00000
4 -23.3763 2.00000
5 -14.0687 2.00000
6 -13.4249 2.00000
7 -12.5384 2.00000
8 -11.4609 2.00000
9 -10.6120 2.00000
10 -9.8037 2.00000
11 -9.7446 2.00000
12 -9.3243 2.00000
13 -8.8878 2.00000
14 -8.7880 2.00000
15 -8.4989 2.00000
16 -8.0327 2.00000
17 -7.9324 2.00000
18 -7.7431 2.00000
19 -7.1979 2.00000
20 -7.0041 2.00000
21 -6.7744 2.00000
22 -6.6263 2.00000
23 -6.3606 2.00005
24 -5.9938 2.06431
25 -5.8571 1.92355
26 -0.0136 0.00000
27 0.1088 0.00000
28 0.5821 0.00000
29 0.6967 0.00000
30 0.8511 0.00000
31 1.0342 0.00000
32 1.2180 0.00000
33 1.3173 0.00000
34 1.4817 0.00000
35 1.5914 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2653 2.00000
2 -23.9668 2.00000
3 -23.6870 2.00000
4 -23.3764 2.00000
5 -14.0695 2.00000
6 -13.4248 2.00000
7 -12.5367 2.00000
8 -11.4604 2.00000
9 -10.6168 2.00000
10 -9.8050 2.00000
11 -9.7360 2.00000
12 -9.3264 2.00000
13 -8.8893 2.00000
14 -8.7914 2.00000
15 -8.4961 2.00000
16 -8.0365 2.00000
17 -7.9257 2.00000
18 -7.7409 2.00000
19 -7.1991 2.00000
20 -7.0083 2.00000
21 -6.7706 2.00000
22 -6.6346 2.00000
23 -6.3563 2.00006
24 -5.9918 2.06501
25 -5.8648 1.94857
26 -0.0009 0.00000
27 0.2729 0.00000
28 0.5205 0.00000
29 0.7325 0.00000
30 0.8639 0.00000
31 0.9476 0.00000
32 1.1434 0.00000
33 1.3754 0.00000
34 1.4737 0.00000
35 1.6328 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2649 2.00000
2 -23.9665 2.00000
3 -23.6866 2.00000
4 -23.3760 2.00000
5 -14.0685 2.00000
6 -13.4248 2.00000
7 -12.5383 2.00000
8 -11.4603 2.00000
9 -10.6114 2.00000
10 -9.8031 2.00000
11 -9.7435 2.00000
12 -9.3254 2.00000
13 -8.8872 2.00000
14 -8.7892 2.00000
15 -8.4975 2.00000
16 -8.0308 2.00000
17 -7.9328 2.00000
18 -7.7415 2.00000
19 -7.1977 2.00000
20 -7.0040 2.00000
21 -6.7720 2.00000
22 -6.6300 2.00000
23 -6.3601 2.00005
24 -5.9911 2.06526
25 -5.8602 1.93392
26 0.0746 0.00000
27 0.2561 0.00000
28 0.4986 0.00000
29 0.7117 0.00000
30 0.9680 0.00000
31 1.0629 0.00000
32 1.1408 0.00000
33 1.2218 0.00000
34 1.3599 0.00000
35 1.5888 0.00000
--------------------------------------------------------------------------------------------------------
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
13.681 -16.763 -0.046 -0.023 0.010 0.057 0.029 -0.012
-16.763 20.569 0.058 0.030 -0.013 -0.073 -0.037 0.016
-0.046 0.058 -10.265 0.012 -0.050 12.682 -0.015 0.067
-0.023 0.030 0.012 -10.242 0.051 -0.015 12.650 -0.068
0.010 -0.013 -0.050 0.051 -10.348 0.067 -0.068 12.792
0.057 -0.073 12.682 -0.015 0.067 -15.586 0.021 -0.090
0.029 -0.037 -0.015 12.650 -0.068 0.021 -15.543 0.092
-0.012 0.016 0.067 -0.068 12.792 -0.090 0.092 -15.734
total augmentation occupancy for first ion, spin component: 1
3.030 0.583 0.163 0.084 -0.035 0.066 0.034 -0.014
0.583 0.144 0.148 0.075 -0.033 0.030 0.016 -0.007
0.163 0.148 2.304 -0.026 0.105 0.303 -0.016 0.069
0.084 0.075 -0.026 2.285 -0.097 -0.016 0.276 -0.068
-0.035 -0.033 0.105 -0.097 2.477 0.069 -0.069 0.416
0.066 0.030 0.303 -0.016 0.069 0.045 -0.005 0.020
0.034 0.016 -0.016 0.276 -0.069 -0.005 0.039 -0.019
-0.014 -0.007 0.069 -0.068 0.416 0.020 -0.019 0.078
------------------------ 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 434.79223 1156.72710 -578.22264 -40.93744 -113.39105 -470.56694
Hartree 1153.50544 1531.42507 297.41545 -47.89194 -73.05538 -333.55458
E(xc) -204.47875 -203.50934 -204.77421 0.12180 -0.08012 -0.28545
Local -2177.53369 -3228.19202 -316.59013 95.68023 181.21738 793.83970
n-local 17.07483 16.46298 17.40790 0.27775 -1.12067 -0.01916
augment 7.77564 5.74013 8.05312 -0.50635 0.41416 0.35450
Kinetic 760.06541 711.42115 766.80856 -6.35703 5.89700 9.44823
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.2658244 -2.3918635 -2.3689048 0.3870232 -0.1186819 -0.7837012
in kB -2.0280752 -3.8321895 -3.7954055 0.6200798 -0.1901494 -1.2556282
external PRESSURE = -3.2185567 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
-----------------------------------------------------------------------------------------------
-.591E+02 0.194E+03 0.802E+02 0.631E+02 -.212E+03 -.898E+02 -.411E+01 0.185E+02 0.938E+01 0.397E-03 -.922E-03 -.333E-03
-.819E+02 -.706E+02 0.641E+01 0.683E+02 0.692E+02 0.709E+01 0.138E+02 0.149E+01 -.135E+02 0.537E-03 0.964E-04 -.327E-03
0.807E+02 0.678E+02 -.162E+03 -.792E+02 -.723E+02 0.177E+03 -.169E+01 0.451E+01 -.149E+02 -.175E-03 -.666E-03 0.461E-03
0.161E+03 -.908E+02 0.111E+03 -.185E+03 0.703E+02 -.132E+03 0.240E+02 0.208E+02 0.217E+02 -.113E-02 -.529E-03 -.869E-03
0.973E+02 0.157E+03 -.567E+01 -.993E+02 -.159E+03 0.587E+01 0.178E+01 0.274E+01 -.708E-02 0.431E-03 -.403E-03 -.126E-03
-.170E+03 0.559E+02 0.575E+02 0.173E+03 -.571E+02 -.580E+02 -.344E+01 0.132E+01 0.499E+00 0.127E-03 -.119E-02 -.108E-03
0.618E+02 -.792E+02 -.145E+03 -.622E+02 0.823E+02 0.148E+03 0.433E+00 -.306E+01 -.322E+01 -.380E-03 0.386E-03 -.462E-03
-.591E+02 -.148E+03 0.604E+02 0.591E+02 0.150E+03 -.615E+02 0.215E+00 -.278E+01 0.921E+00 0.923E-04 0.964E-03 -.345E-03
0.584E+01 0.422E+02 -.319E+02 -.567E+01 -.448E+02 0.342E+02 -.169E+00 0.239E+01 -.220E+01 0.252E-04 -.889E-04 0.392E-04
0.394E+02 0.232E+02 0.310E+02 -.418E+02 -.237E+02 -.333E+02 0.227E+01 0.478E+00 0.221E+01 0.334E-04 -.433E-04 -.917E-05
-.284E+02 0.119E+02 0.465E+02 0.295E+02 -.123E+02 -.497E+02 -.111E+01 0.366E+00 0.302E+01 0.275E-04 -.804E-04 -.226E-04
-.450E+02 0.147E+02 -.253E+02 0.476E+02 -.153E+02 0.277E+02 -.232E+01 0.638E+00 -.222E+01 0.218E-04 -.488E-04 -.114E-04
0.391E+02 -.942E+01 -.372E+02 -.419E+02 0.952E+01 0.390E+02 0.261E+01 -.198E+00 -.185E+01 -.610E-04 0.277E-04 0.569E-04
-.202E+02 -.292E+02 -.418E+02 0.226E+02 0.307E+02 0.432E+02 -.235E+01 -.149E+01 -.145E+01 0.948E-05 0.102E-03 0.106E-03
0.481E+01 -.398E+02 -.123E+02 -.681E+01 0.416E+02 0.141E+02 0.195E+01 -.161E+01 -.175E+01 0.307E-04 0.155E-03 -.160E-04
0.578E+00 -.178E+02 0.450E+02 -.124E+01 0.181E+02 -.479E+02 0.759E+00 -.264E+00 0.298E+01 0.141E-04 0.961E-04 -.434E-04
-.371E+02 -.251E+02 -.104E+01 0.397E+02 0.261E+02 0.152E+01 -.279E+01 -.110E+01 -.562E+00 -.547E-04 0.494E-04 -.417E-04
-.169E+02 -.927E+02 0.239E+02 0.201E+02 0.993E+02 -.254E+02 -.341E+01 -.701E+01 0.147E+01 -.327E-03 -.543E-03 0.637E-04
-----------------------------------------------------------------------------------------------
-.264E+02 -.357E+02 -.524E+00 0.675E-13 0.114E-12 -.568E-13 0.265E+02 0.357E+02 0.526E+00 -.382E-03 -.264E-02 -.199E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74776 2.36542 4.88101 -0.094099 -0.178252 -0.154678
5.39670 4.94846 4.84113 0.171348 0.093627 -0.021716
2.97168 3.61257 6.49738 -0.174682 0.073975 -0.100667
2.21716 5.87953 5.15838 0.164617 0.289284 0.096601
3.30604 2.25818 5.64213 -0.211095 0.145329 0.184932
5.96160 3.42011 4.62421 0.116045 0.175746 -0.017719
2.55775 5.19295 6.63441 0.017121 0.106754 0.117616
5.52838 6.52210 4.37273 0.195386 -0.060498 -0.135800
3.38090 1.16238 6.62511 0.005727 -0.245073 0.096818
2.25564 2.03011 4.62214 -0.098014 -0.037083 -0.086149
6.46527 3.25957 3.24469 0.032685 -0.030460 -0.202787
7.00906 3.14170 5.61786 0.279390 0.009401 0.196674
1.34851 5.27282 7.48586 -0.148776 -0.099560 0.014123
3.67506 5.91183 7.30726 0.067444 0.045297 -0.053469
4.54861 7.28475 5.18467 -0.051035 0.215547 0.069828
5.16909 6.65619 2.92572 0.095675 0.037480 0.068892
6.90709 7.06156 4.64402 -0.203399 -0.089514 -0.079543
2.65454 6.74495 5.00188 -0.164338 -0.451998 0.007044
-----------------------------------------------------------------------------------
total drift: 0.009154 -0.004839 0.000358
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2879200941 eV
energy without entropy= -90.3129988630 energy(sigma->0) = -90.29627968
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.984 0.005 4.226
2 1.235 2.974 0.005 4.214
3 1.233 2.982 0.004 4.220
4 1.246 2.934 0.010 4.191
5 0.674 0.968 0.316 1.957
6 0.675 0.973 0.316 1.963
7 0.673 0.962 0.299 1.934
8 0.687 0.976 0.204 1.867
9 0.154 0.001 0.000 0.155
10 0.153 0.001 0.000 0.153
11 0.154 0.001 0.000 0.155
12 0.155 0.001 0.000 0.155
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.153 0.001 0.000 0.154
16 0.150 0.001 0.000 0.150
17 0.149 0.001 0.000 0.149
18 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 9.18 15.76 1.16 26.11
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.283
User time (sec): 156.503
System time (sec): 0.780
Elapsed time (sec): 157.436
Maximum memory used (kb): 885620.
Average memory used (kb): N/A
Minor page faults: 182877
Major page faults: 0
Voluntary context switches: 2439