iterations/neb0_image09_iter199_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 05:46:40
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 0.216 0.494- 5 1.64 6 1.65
2 0.569 0.452 0.402- 6 1.64 8 1.65
3 0.323 0.349 0.677- 7 1.64 5 1.65
4 0.375 0.578 0.543- 7 1.64 8 1.65
5 0.333 0.215 0.582- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.606 0.298 0.445- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.300 0.512 0.673- 14 1.49 13 1.49 3 1.64 4 1.64
8 0.511 0.597 0.452- 16 1.48 17 1.49 2 1.65 4 1.65
9 0.335 0.097 0.671- 5 1.49
10 0.218 0.212 0.487- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.705 0.301 0.556- 6 1.49
13 0.154 0.542 0.659- 7 1.49
14 0.357 0.568 0.799- 7 1.49
15 0.318 0.909 0.428- 18 0.76
16 0.474 0.675 0.332- 8 1.48
17 0.615 0.666 0.534- 8 1.49
18 0.285 0.856 0.472- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471815680 0.215862030 0.494034260
0.569276150 0.451762220 0.402294810
0.322915710 0.349480870 0.676961240
0.375277410 0.578125160 0.543247650
0.333435270 0.215010340 0.581657370
0.605979030 0.297602860 0.444619690
0.299540590 0.511997270 0.673294690
0.511286470 0.597413650 0.452464990
0.334968230 0.096679140 0.671465960
0.218295890 0.212358330 0.486815320
0.659434680 0.229236850 0.324315020
0.704865160 0.300738110 0.556036020
0.154397480 0.541793710 0.659481800
0.356790790 0.568268160 0.798520520
0.317988910 0.908894890 0.428347120
0.474131840 0.674533460 0.331564480
0.615051250 0.666362760 0.534355020
0.284635570 0.856398150 0.471581710
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)
0.47181568 0.21586203 0.49403426
0.56927615 0.45176222 0.40229481
0.32291571 0.34948087 0.67696124
0.37527741 0.57812516 0.54324765
0.33343527 0.21501034 0.58165737
0.60597903 0.29760286 0.44461969
0.29954059 0.51199727 0.67329469
0.51128647 0.59741365 0.45246499
0.33496823 0.09667914 0.67146596
0.21829589 0.21235833 0.48681532
0.65943468 0.22923685 0.32431502
0.70486516 0.30073811 0.55603602
0.15439748 0.54179371 0.65948180
0.35679079 0.56826816 0.79852052
0.31798891 0.90889489 0.42834712
0.47413184 0.67453346 0.33156448
0.61505125 0.66636276 0.53435502
0.28463557 0.85639815 0.47158171
position of ions in cartesian coordinates (Angst):
4.71815680 2.15862030 4.94034260
5.69276150 4.51762220 4.02294810
3.22915710 3.49480870 6.76961240
3.75277410 5.78125160 5.43247650
3.33435270 2.15010340 5.81657370
6.05979030 2.97602860 4.44619690
2.99540590 5.11997270 6.73294690
5.11286470 5.97413650 4.52464990
3.34968230 0.96679140 6.71465960
2.18295890 2.12358330 4.86815320
6.59434680 2.29236850 3.24315020
7.04865160 3.00738110 5.56036020
1.54397480 5.41793710 6.59481800
3.56790790 5.68268160 7.98520520
3.17988910 9.08894890 4.28347120
4.74131840 6.74533460 3.31564480
6.15051250 6.66362760 5.34355020
2.84635570 8.56398150 4.71581710
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1338
Maximum index for augmentation-charges 4063 (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) : 0.3739480E+03 (-0.1427943E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20346356
-Hartree energ DENC = -2858.97189605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03773776
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01977923
eigenvalues EBANDS = -267.06588332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.94801918 eV
energy without entropy = 373.92823995 energy(sigma->0) = 373.94142610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707036E+03 (-0.3580410E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20346356
-Hartree energ DENC = -2858.97189605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03773776
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00147147
eigenvalues EBANDS = -637.75113219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.24446255 eV
energy without entropy = 3.24299108 energy(sigma->0) = 3.24397206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9987501E+02 (-0.9954268E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20346356
-Hartree energ DENC = -2858.97189605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03773776
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01450549
eigenvalues EBANDS = -737.63917251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.63054375 eV
energy without entropy = -96.64504924 energy(sigma->0) = -96.63537892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4616872E+01 (-0.4606123E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20346356
-Hartree energ DENC = -2858.97189605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03773776
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01817765
eigenvalues EBANDS = -742.25971660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24741568 eV
energy without entropy = -101.26559333 energy(sigma->0) = -101.25347490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9118615E-01 (-0.9114436E-01)
number of electron 49.9999961 magnetization
augmentation part 2.7008775 magnetization
Broyden mixing:
rms(total) = 0.22677E+01 rms(broyden)= 0.22669E+01
rms(prec ) = 0.27713E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20346356
-Hartree energ DENC = -2858.97189605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03773776
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01781971
eigenvalues EBANDS = -742.35054481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33860183 eV
energy without entropy = -101.35642155 energy(sigma->0) = -101.34454174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) : 0.8665985E+01 (-0.3099455E+01)
number of electron 49.9999965 magnetization
augmentation part 2.1318863 magnetization
Broyden mixing:
rms(total) = 0.11895E+01 rms(broyden)= 0.11891E+01
rms(prec ) = 0.13216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1874
1.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20346356
-Hartree energ DENC = -2961.02501882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87589296
PAW double counting = 3154.08484482 -3092.47724449
entropy T*S EENTRO = 0.01795796
eigenvalues EBANDS = -636.98766412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67261694 eV
energy without entropy = -92.69057490 energy(sigma->0) = -92.67860293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8642884E+00 (-0.1714233E+00)
number of electron 49.9999966 magnetization
augmentation part 2.0461786 magnetization
Broyden mixing:
rms(total) = 0.47931E+00 rms(broyden)= 0.47925E+00
rms(prec ) = 0.58301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
1.1135 1.4372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20346356
-Hartree energ DENC = -2987.32081864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05045274
PAW double counting = 4865.82309351 -4804.33967942
entropy T*S EENTRO = 0.01569480
eigenvalues EBANDS = -611.87568630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80832855 eV
energy without entropy = -91.82402336 energy(sigma->0) = -91.81356016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3749675E+00 (-0.5416771E-01)
number of electron 49.9999966 magnetization
augmentation part 2.0649230 magnetization
Broyden mixing:
rms(total) = 0.16297E+00 rms(broyden)= 0.16296E+00
rms(prec ) = 0.22193E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1949 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20346356
-Hartree energ DENC = -3002.94289550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35345982
PAW double counting = 5633.46037430 -5571.98889252
entropy T*S EENTRO = 0.01430037
eigenvalues EBANDS = -597.16832228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43336105 eV
energy without entropy = -91.44766142 energy(sigma->0) = -91.43812784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8169226E-01 (-0.1314867E-01)
number of electron 49.9999966 magnetization
augmentation part 2.0670700 magnetization
Broyden mixing:
rms(total) = 0.42233E-01 rms(broyden)= 0.42213E-01
rms(prec ) = 0.85043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5757
2.4342 1.0957 1.0957 1.6772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20346356
-Hartree energ DENC = -3018.70960849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35901744
PAW double counting = 5934.29362117 -5872.87535763
entropy T*S EENTRO = 0.01428079
eigenvalues EBANDS = -582.27223684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35166880 eV
energy without entropy = -91.36594959 energy(sigma->0) = -91.35642906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8284558E-02 (-0.4412554E-02)
number of electron 49.9999966 magnetization
augmentation part 2.0565350 magnetization
Broyden mixing:
rms(total) = 0.29949E-01 rms(broyden)= 0.29937E-01
rms(prec ) = 0.52850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6467
2.4814 2.4814 0.9501 1.1605 1.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20346356
-Hartree energ DENC = -3028.49846705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74327599
PAW double counting = 5946.08227887 -5884.67881104
entropy T*S EENTRO = 0.01465471
eigenvalues EBANDS = -572.84493048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34338424 eV
energy without entropy = -91.35803895 energy(sigma->0) = -91.34826914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4515600E-02 (-0.1235082E-02)
number of electron 49.9999966 magnetization
augmentation part 2.0637118 magnetization
Broyden mixing:
rms(total) = 0.13895E-01 rms(broyden)= 0.13887E-01
rms(prec ) = 0.29503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6526
2.7886 1.9270 1.9270 0.9520 1.1605 1.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20346356
-Hartree energ DENC = -3029.74855315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65355772
PAW double counting = 5867.24403523 -5805.79384705
entropy T*S EENTRO = 0.01459698
eigenvalues EBANDS = -571.55630431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34789984 eV
energy without entropy = -91.36249682 energy(sigma->0) = -91.35276550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3061746E-02 (-0.2786081E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0638159 magnetization
Broyden mixing:
rms(total) = 0.10293E-01 rms(broyden)= 0.10293E-01
rms(prec ) = 0.18702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7749
3.6007 2.5201 2.0473 1.1468 1.1468 0.9813 0.9813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20346356
-Hartree energ DENC = -3032.75773496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75459551
PAW double counting = 5884.65132535 -5823.19907299
entropy T*S EENTRO = 0.01456373
eigenvalues EBANDS = -568.65325297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35096158 eV
energy without entropy = -91.36552531 energy(sigma->0) = -91.35581616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3514167E-02 (-0.1325344E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0618344 magnetization
Broyden mixing:
rms(total) = 0.44697E-02 rms(broyden)= 0.44673E-02
rms(prec ) = 0.89906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8425
4.1425 2.5074 2.1791 1.5549 0.9473 1.0708 1.1689 1.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20346356
-Hartree energ DENC = -3034.34568621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76848720
PAW double counting = 5883.43200470 -5821.97969313
entropy T*S EENTRO = 0.01460136
eigenvalues EBANDS = -567.08280443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35447575 eV
energy without entropy = -91.36907711 energy(sigma->0) = -91.35934287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3728882E-02 (-0.8618241E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0615880 magnetization
Broyden mixing:
rms(total) = 0.37431E-02 rms(broyden)= 0.37405E-02
rms(prec ) = 0.58803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8837
5.3539 2.6391 2.2989 1.5122 0.9169 1.0395 1.0395 1.0765 1.0765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20346356
-Hartree energ DENC = -3034.93610783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77061165
PAW double counting = 5888.88571273 -5827.43463263
entropy T*S EENTRO = 0.01464885
eigenvalues EBANDS = -566.49705217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35820463 eV
energy without entropy = -91.37285348 energy(sigma->0) = -91.36308758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8437447E-03 (-0.1413509E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0610740 magnetization
Broyden mixing:
rms(total) = 0.33618E-02 rms(broyden)= 0.33613E-02
rms(prec ) = 0.48913E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9224
5.9177 2.7437 2.2209 1.8768 1.1327 1.1327 0.9471 0.9471 1.1528 1.1528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20346356
-Hartree energ DENC = -3035.11983430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77651208
PAW double counting = 5890.97381464 -5829.52429473
entropy T*S EENTRO = 0.01463163
eigenvalues EBANDS = -566.31849244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35904838 eV
energy without entropy = -91.37368001 energy(sigma->0) = -91.36392559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1334110E-02 (-0.3892058E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0618635 magnetization
Broyden mixing:
rms(total) = 0.21111E-02 rms(broyden)= 0.21083E-02
rms(prec ) = 0.30597E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9905
6.8238 3.1369 2.5325 1.9640 1.1571 1.1571 1.2006 0.9637 0.9637 0.9980
0.9980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20346356
-Hartree energ DENC = -3035.03120374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76633649
PAW double counting = 5886.17252675 -5824.72104073
entropy T*S EENTRO = 0.01459746
eigenvalues EBANDS = -566.40021347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36038249 eV
energy without entropy = -91.37497995 energy(sigma->0) = -91.36524831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4971864E-03 (-0.6428872E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0619086 magnetization
Broyden mixing:
rms(total) = 0.13715E-02 rms(broyden)= 0.13712E-02
rms(prec ) = 0.18379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9763
6.9751 3.3517 2.5720 2.1279 1.5650 1.1439 1.1439 0.9190 0.9495 0.9495
1.0091 1.0091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20346356
-Hartree energ DENC = -3035.02544442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76513035
PAW double counting = 5886.76636068 -5825.31504788
entropy T*S EENTRO = 0.01460920
eigenvalues EBANDS = -566.40510235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36087967 eV
energy without entropy = -91.37548887 energy(sigma->0) = -91.36574941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2518396E-03 (-0.6042213E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0619928 magnetization
Broyden mixing:
rms(total) = 0.10911E-02 rms(broyden)= 0.10903E-02
rms(prec ) = 0.13628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0012
7.2212 3.8298 2.3963 2.3963 1.6513 1.1972 1.1972 1.1431 1.1431 0.9461
0.9461 0.9741 0.9741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20346356
-Hartree energ DENC = -3034.97711241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76239657
PAW double counting = 5885.39588335 -5823.94402352
entropy T*S EENTRO = 0.01461465
eigenvalues EBANDS = -566.45150490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36113151 eV
energy without entropy = -91.37574616 energy(sigma->0) = -91.36600306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1126169E-03 (-0.1443447E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0617850 magnetization
Broyden mixing:
rms(total) = 0.48429E-03 rms(broyden)= 0.48406E-03
rms(prec ) = 0.64428E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0241
7.5986 4.2781 2.7255 2.3221 1.8470 0.9954 0.9954 1.2061 1.2061 1.1674
1.1674 0.9654 0.9316 0.9316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20346356
-Hartree energ DENC = -3034.99426096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76380260
PAW double counting = 5886.46595751 -5825.01461298
entropy T*S EENTRO = 0.01461835
eigenvalues EBANDS = -566.43536341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36124413 eV
energy without entropy = -91.37586248 energy(sigma->0) = -91.36611691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.4194692E-04 (-0.6722857E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0616736 magnetization
Broyden mixing:
rms(total) = 0.28611E-03 rms(broyden)= 0.28594E-03
rms(prec ) = 0.38445E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0208
7.6807 4.5589 2.6507 2.4841 2.0204 1.0128 1.0128 1.2808 1.2808 1.2084
1.2084 1.1042 0.9336 0.9375 0.9375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20346356
-Hartree energ DENC = -3035.00081146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76443644
PAW double counting = 5886.73491873 -5825.28366351
entropy T*S EENTRO = 0.01461603
eigenvalues EBANDS = -566.42939706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36128608 eV
energy without entropy = -91.37590211 energy(sigma->0) = -91.36615809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.2210884E-04 (-0.5776532E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0617070 magnetization
Broyden mixing:
rms(total) = 0.22829E-03 rms(broyden)= 0.22800E-03
rms(prec ) = 0.29578E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0250
7.8964 4.8058 2.7412 2.7412 2.1321 1.7491 1.0081 1.0081 1.1919 1.1919
1.0934 1.0934 0.9538 0.9538 0.9194 0.9194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20346356
-Hartree energ DENC = -3034.98894094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76389732
PAW double counting = 5886.36799519 -5824.91661469
entropy T*S EENTRO = 0.01461142
eigenvalues EBANDS = -566.44087124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36130819 eV
energy without entropy = -91.37591960 energy(sigma->0) = -91.36617866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.5683955E-05 (-0.1346264E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0617070 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20346356
-Hartree energ DENC = -3034.98937102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76390115
PAW double counting = 5886.34430647 -5824.89292356
entropy T*S EENTRO = 0.01461225
eigenvalues EBANDS = -566.44045392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36131387 eV
energy without entropy = -91.37592612 energy(sigma->0) = -91.36618462
--------------------------------------------------------------------------------------------------------
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 -79.7038 2 -79.7169 3 -79.7051 4 -79.7265 5 -93.1408
6 -93.1463 7 -93.1521 8 -93.1632 9 -39.6715 10 -39.6446
11 -39.7018 12 -39.6479 13 -39.6899 14 -39.6922 15 -40.3839
16 -39.7008 17 -39.6832 18 -40.3868
E-fermi : -5.7195 XC(G=0): -2.6023 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3103 2.00000
2 -23.7919 2.00000
3 -23.7800 2.00000
4 -23.2371 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.766 20.573 0.049 0.024 -0.004 -0.061 -0.031 0.005
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-0.019 0.024 0.013 -10.255 0.065 -0.017 12.669 -0.087
0.003 -0.004 -0.037 0.065 -10.350 0.050 -0.087 12.795
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0.024 -0.031 -0.017 12.669 -0.087 0.023 -15.569 0.116
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total augmentation occupancy for first ion, spin component: 1
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0.133 0.124 2.260 -0.029 0.072 0.276 -0.018 0.051
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-0.005 -0.002 0.051 -0.088 0.415 0.014 -0.025 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 116.47750 1223.47219 -272.74832 -37.50077 -41.01870 -737.20934
Hartree 816.80497 1674.18082 544.00385 -33.04305 -25.65018 -475.94196
E(xc) -204.52086 -203.94200 -204.74080 0.05088 -0.09845 -0.67542
Local -1512.40359 -3455.81530 -859.78930 72.47916 62.82945 1187.29438
n-local 14.89404 14.21776 15.18758 -0.43513 0.33490 1.04022
augment 7.63496 6.97419 7.94412 0.00565 0.05006 0.79922
Kinetic 750.31568 730.51275 759.37103 -1.81811 3.48163 24.68637
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2642463 -2.8665472 -3.2387853 -0.2613751 -0.0712795 -0.0065331
in kB -5.2299014 -4.5927169 -5.1891084 -0.4187693 -0.1142025 -0.0104672
external PRESSURE = -5.0039089 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 0.183E+03 0.583E+02 0.370E+02 -.198E+03 -.661E+02 -.115E+01 0.157E+02 0.775E+01 0.903E-04 0.175E-03 0.220E-03
-.126E+03 -.452E+02 0.164E+03 0.130E+03 0.472E+02 -.182E+03 -.397E+01 -.185E+01 0.184E+02 0.213E-03 0.234E-03 -.483E-03
0.815E+02 0.590E+02 -.189E+03 -.788E+02 -.651E+02 0.208E+03 -.269E+01 0.600E+01 -.191E+02 -.911E-04 -.915E-04 0.802E-03
0.876E+02 -.157E+03 0.156E+02 -.995E+02 0.166E+03 -.236E+02 0.119E+02 -.914E+01 0.795E+01 -.118E-03 0.339E-03 0.601E-04
0.114E+03 0.139E+03 -.185E+02 -.117E+03 -.141E+03 0.183E+02 0.231E+01 0.247E+01 0.358E+00 -.102E-02 0.449E-03 0.112E-02
-.165E+03 0.817E+02 0.402E+02 0.169E+03 -.826E+02 -.401E+02 -.353E+01 0.837E+00 0.178E-01 0.835E-03 0.981E-03 -.460E-03
0.107E+03 -.922E+02 -.131E+03 -.109E+03 0.938E+02 0.133E+03 0.164E+01 -.149E+01 -.223E+01 0.175E-03 -.478E-03 0.611E-04
-.760E+02 -.155E+03 0.582E+02 0.776E+02 0.158E+03 -.589E+02 -.162E+01 -.316E+01 0.774E+00 -.258E-04 -.283E-03 -.660E-04
0.904E+01 0.410E+02 -.308E+02 -.901E+01 -.435E+02 0.328E+02 -.376E-01 0.256E+01 -.194E+01 -.668E-04 -.457E-04 0.845E-04
0.453E+02 0.153E+02 0.268E+02 -.477E+02 -.154E+02 -.288E+02 0.242E+01 0.631E-01 0.201E+01 -.884E-04 0.789E-06 0.369E-04
-.292E+02 0.259E+02 0.396E+02 0.303E+02 -.274E+02 -.422E+02 -.116E+01 0.148E+01 0.262E+01 0.668E-04 0.612E-05 -.881E-04
-.454E+02 0.853E+01 -.283E+02 0.475E+02 -.849E+01 0.307E+02 -.210E+01 -.658E-01 -.235E+01 0.786E-04 0.506E-04 0.402E-04
0.507E+02 -.166E+02 -.870E+01 -.538E+02 0.172E+02 0.841E+01 0.310E+01 -.637E+00 0.300E+00 -.373E-05 -.157E-04 0.568E-04
-.619E+01 -.239E+02 -.486E+02 0.740E+01 0.251E+02 0.513E+02 -.123E+01 -.120E+01 -.268E+01 0.581E-05 0.215E-05 0.369E-04
0.607E+00 -.130E+02 0.210E+02 0.148E+01 0.163E+02 -.237E+02 -.218E+01 -.342E+01 0.284E+01 0.186E-04 -.390E-04 0.354E-04
0.314E+01 -.322E+02 0.427E+02 -.395E+01 0.339E+02 -.453E+02 0.824E+00 -.168E+01 0.265E+01 0.189E-04 0.217E-04 -.320E-04
-.390E+02 -.329E+02 -.185E+02 0.412E+02 0.343E+02 0.202E+02 -.219E+01 -.146E+01 -.173E+01 -.275E-04 0.571E-05 0.255E-05
0.212E+02 0.605E+01 -.512E+01 -.233E+02 -.935E+01 0.782E+01 0.219E+01 0.345E+01 -.282E+01 0.508E-04 0.847E-05 0.226E-04
-----------------------------------------------------------------------------------------------
-.258E+01 -.843E+01 -.128E+02 0.107E-13 0.266E-13 0.888E-13 0.256E+01 0.841E+01 0.128E+02 0.107E-03 0.132E-02 0.145E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71816 2.15862 4.94034 0.201280 0.047722 -0.101878
5.69276 4.51762 4.02295 -0.055613 0.138807 0.000185
3.22916 3.49481 6.76961 0.007363 -0.154586 -0.045455
3.75277 5.78125 5.43248 0.052472 0.036436 -0.045316
3.33435 2.15010 5.81657 -0.112566 0.080195 0.124630
6.05979 2.97603 4.44620 -0.074488 -0.124790 0.055679
2.99541 5.11997 6.73295 0.015045 0.067931 -0.049284
5.11286 5.97414 4.52465 -0.072331 -0.084145 0.059000
3.34968 0.96679 6.71466 -0.004886 0.028892 -0.007752
2.18296 2.12358 4.86815 0.024037 -0.013120 0.031289
6.59435 2.29237 3.24315 -0.006821 -0.016893 -0.000505
7.04865 3.00738 5.56036 0.009778 -0.026180 0.012163
1.54397 5.41794 6.59482 0.016908 0.000218 0.007125
3.56791 5.68268 7.98521 -0.011177 -0.010467 0.006336
3.17989 9.08895 4.28347 -0.095276 -0.132020 0.108760
4.74132 6.74533 3.31564 0.014941 0.020267 -0.022154
6.15051 6.66363 5.34355 0.002608 -0.010614 -0.012126
2.84636 8.56398 4.71582 0.088725 0.152344 -0.120697
-----------------------------------------------------------------------------------
total drift: -0.024689 -0.013573 0.015542
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3613138700 eV
energy without entropy= -91.3759261207 energy(sigma->0) = -91.36618462
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.977 0.005 4.217
2 1.236 2.974 0.005 4.215
3 1.237 2.970 0.005 4.212
4 1.235 2.975 0.005 4.215
5 0.672 0.954 0.305 1.931
6 0.671 0.956 0.306 1.934
7 0.673 0.957 0.307 1.936
8 0.672 0.953 0.304 1.929
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 157.314
User time (sec): 156.506
System time (sec): 0.808
Elapsed time (sec): 157.507
Maximum memory used (kb): 886472.
Average memory used (kb): N/A
Minor page faults: 138506
Major page faults: 0
Voluntary context switches: 2820