./iterations/neb0_image07_iter293_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 10:10:43
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 0.482 0.203 0.502- 6 1.64 5 1.65
2 0.567 0.450 0.437- 6 1.63 8 1.63
3 0.320 0.361 0.650- 7 1.63 5 1.64
4 0.352 0.590 0.513- 8 1.65 7 1.65
5 0.340 0.211 0.586- 10 1.48 9 1.49 3 1.64 1 1.65
6 0.610 0.294 0.456- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.289 0.521 0.648- 13 1.48 14 1.49 3 1.63 4 1.65
8 0.496 0.597 0.434- 16 1.48 17 1.49 2 1.63 4 1.65
9 0.341 0.114 0.698- 5 1.49
10 0.232 0.181 0.489- 5 1.48
11 0.660 0.245 0.325- 6 1.49
12 0.715 0.286 0.563- 6 1.49
13 0.142 0.543 0.653- 7 1.48
14 0.355 0.582 0.767- 7 1.49
15 0.342 0.903 0.480- 18 0.75
16 0.470 0.636 0.294- 8 1.48
17 0.591 0.691 0.500- 8 1.49
18 0.309 0.866 0.537- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.481590570 0.202937880 0.502361620
0.566705790 0.450058790 0.437129250
0.319559100 0.360531640 0.649577990
0.352006790 0.589833530 0.512892850
0.339859000 0.210738650 0.585675860
0.609825140 0.294154570 0.456165270
0.288931690 0.520604400 0.648441850
0.496360470 0.597009090 0.434093840
0.341120320 0.113897870 0.698487610
0.231539660 0.180976300 0.489036970
0.659589400 0.244653770 0.324663350
0.714567620 0.285927810 0.562517670
0.142197720 0.542550490 0.653001830
0.354679910 0.581882460 0.766656310
0.342150530 0.902550710 0.480353410
0.469918290 0.636358820 0.293660670
0.590926990 0.691353570 0.499620070
0.308556750 0.866497600 0.536721320
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)
0.48159057 0.20293788 0.50236162
0.56670579 0.45005879 0.43712925
0.31955910 0.36053164 0.64957799
0.35200679 0.58983353 0.51289285
0.33985900 0.21073865 0.58567586
0.60982514 0.29415457 0.45616527
0.28893169 0.52060440 0.64844185
0.49636047 0.59700909 0.43409384
0.34112032 0.11389787 0.69848761
0.23153966 0.18097630 0.48903697
0.65958940 0.24465377 0.32466335
0.71456762 0.28592781 0.56251767
0.14219772 0.54255049 0.65300183
0.35467991 0.58188246 0.76665631
0.34215053 0.90255071 0.48035341
0.46991829 0.63635882 0.29366067
0.59092699 0.69135357 0.49962007
0.30855675 0.86649760 0.53672132
position of ions in cartesian coordinates (Angst):
4.81590570 2.02937880 5.02361620
5.66705790 4.50058790 4.37129250
3.19559100 3.60531640 6.49577990
3.52006790 5.89833530 5.12892850
3.39859000 2.10738650 5.85675860
6.09825140 2.94154570 4.56165270
2.88931690 5.20604400 6.48441850
4.96360470 5.97009090 4.34093840
3.41120320 1.13897870 6.98487610
2.31539660 1.80976300 4.89036970
6.59589400 2.44653770 3.24663350
7.14567620 2.85927810 5.62517670
1.42197720 5.42550490 6.53001830
3.54679910 5.81882460 7.66656310
3.42150530 9.02550710 4.80353410
4.69918290 6.36358820 2.93660670
5.90926990 6.91353570 4.99620070
3.08556750 8.66497600 5.36721320
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3732429E+03 (-0.1432933E+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 = 1108.52969129
-Hartree energ DENC = -2897.78781811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19109316
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00787035
eigenvalues EBANDS = -270.42276694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.24288774 eV
energy without entropy = 373.23501739 energy(sigma->0) = 373.24026429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3690075E+03 (-0.3581323E+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 = 1108.52969129
-Hartree energ DENC = -2897.78781811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19109316
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00642444
eigenvalues EBANDS = -639.42878831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.23542045 eV
energy without entropy = 4.22899602 energy(sigma->0) = 4.23327897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1006026E+03 (-0.1002704E+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 = 1108.52969129
-Hartree energ DENC = -2897.78781811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19109316
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01341143
eigenvalues EBANDS = -740.03838339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.36718763 eV
energy without entropy = -96.38059906 energy(sigma->0) = -96.37165811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4896979E+01 (-0.4884155E+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 = 1108.52969129
-Hartree energ DENC = -2897.78781811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19109316
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01586125
eigenvalues EBANDS = -744.93781259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26416700 eV
energy without entropy = -101.28002825 energy(sigma->0) = -101.26945409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9698476E-01 (-0.9694305E-01)
number of electron 50.0000171 magnetization
augmentation part 2.7120173 magnetization
Broyden mixing:
rms(total) = 0.22882E+01 rms(broyden)= 0.22873E+01
rms(prec ) = 0.27901E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.52969129
-Hartree energ DENC = -2897.78781811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19109316
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01564391
eigenvalues EBANDS = -745.03458000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36115176 eV
energy without entropy = -101.37679567 energy(sigma->0) = -101.36636640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8731012E+01 (-0.3101050E+01)
number of electron 50.0000145 magnetization
augmentation part 2.1474453 magnetization
Broyden mixing:
rms(total) = 0.11963E+01 rms(broyden)= 0.11960E+01
rms(prec ) = 0.13290E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1998
1.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.52969129
-Hartree energ DENC = -3000.33113453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.03429149
PAW double counting = 3180.43930451 -3118.85388768
entropy T*S EENTRO = 0.01781427
eigenvalues EBANDS = -639.10137010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.63013956 eV
energy without entropy = -92.64795383 energy(sigma->0) = -92.63607765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8831368E+00 (-0.1730721E+00)
number of electron 50.0000143 magnetization
augmentation part 2.0592113 magnetization
Broyden mixing:
rms(total) = 0.47884E+00 rms(broyden)= 0.47877E+00
rms(prec ) = 0.58273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2796
1.1153 1.4440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.52969129
-Hartree energ DENC = -3027.66240378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.26420606
PAW double counting = 4941.91642308 -4880.47846115
entropy T*S EENTRO = 0.01560354
eigenvalues EBANDS = -612.96721300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.74700277 eV
energy without entropy = -91.76260631 energy(sigma->0) = -91.75220395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3795013E+00 (-0.5296784E-01)
number of electron 50.0000144 magnetization
augmentation part 2.0776091 magnetization
Broyden mixing:
rms(total) = 0.16322E+00 rms(broyden)= 0.16321E+00
rms(prec ) = 0.22302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4760
2.1997 1.1142 1.1142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.52969129
-Hartree energ DENC = -3043.45338344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.56629618
PAW double counting = 5720.02806068 -5658.60812878
entropy T*S EENTRO = 0.01401131
eigenvalues EBANDS = -598.07919989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36750147 eV
energy without entropy = -91.38151277 energy(sigma->0) = -91.37217190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8541945E-01 (-0.1300231E-01)
number of electron 50.0000143 magnetization
augmentation part 2.0797728 magnetization
Broyden mixing:
rms(total) = 0.42372E-01 rms(broyden)= 0.42352E-01
rms(prec ) = 0.86472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5953
2.4598 1.0972 1.0972 1.7270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.52969129
-Hartree energ DENC = -3059.35345333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57125377
PAW double counting = 6028.86005979 -5967.49518372
entropy T*S EENTRO = 0.01389838
eigenvalues EBANDS = -583.04349940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28208202 eV
energy without entropy = -91.29598040 energy(sigma->0) = -91.28671482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.9507167E-02 (-0.4628214E-02)
number of electron 50.0000143 magnetization
augmentation part 2.0695357 magnetization
Broyden mixing:
rms(total) = 0.30286E-01 rms(broyden)= 0.30275E-01
rms(prec ) = 0.53349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6629
2.5003 2.5003 0.9621 1.1758 1.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.52969129
-Hartree energ DENC = -3069.69235964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96755624
PAW double counting = 6040.09226532 -5978.74077091
entropy T*S EENTRO = 0.01423110
eigenvalues EBANDS = -573.07833945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27257486 eV
energy without entropy = -91.28680595 energy(sigma->0) = -91.27731856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.5095703E-02 (-0.1493444E-02)
number of electron 50.0000143 magnetization
augmentation part 2.0775792 magnetization
Broyden mixing:
rms(total) = 0.16317E-01 rms(broyden)= 0.16308E-01
rms(prec ) = 0.31299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6587
2.8157 2.1021 1.7738 0.9495 1.1555 1.1555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.52969129
-Hartree energ DENC = -3070.72814951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85515011
PAW double counting = 5954.46595892 -5893.06303222
entropy T*S EENTRO = 0.01419138
eigenvalues EBANDS = -571.98663173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27767056 eV
energy without entropy = -91.29186194 energy(sigma->0) = -91.28240102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2544610E-02 (-0.2832939E-03)
number of electron 50.0000143 magnetization
augmentation part 2.0771795 magnetization
Broyden mixing:
rms(total) = 0.11252E-01 rms(broyden)= 0.11251E-01
rms(prec ) = 0.19807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8705
4.0578 2.5558 2.1254 1.1733 1.1733 0.9436 1.0645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.52969129
-Hartree energ DENC = -3073.78374523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96249289
PAW double counting = 5977.14356702 -5915.74132963
entropy T*S EENTRO = 0.01419169
eigenvalues EBANDS = -569.04023440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28021517 eV
energy without entropy = -91.29440686 energy(sigma->0) = -91.28494573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.4260470E-02 (-0.3404620E-03)
number of electron 50.0000143 magnetization
augmentation part 2.0729131 magnetization
Broyden mixing:
rms(total) = 0.66305E-02 rms(broyden)= 0.66240E-02
rms(prec ) = 0.10392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7748
4.1650 2.4790 2.2317 1.1060 1.1060 1.0097 1.0505 1.0505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.52969129
-Hartree energ DENC = -3075.98413848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00144557
PAW double counting = 5984.26722144 -5922.86889782
entropy T*S EENTRO = 0.01425819
eigenvalues EBANDS = -566.87920702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28447564 eV
energy without entropy = -91.29873382 energy(sigma->0) = -91.28922837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2938525E-02 (-0.1055190E-03)
number of electron 50.0000143 magnetization
augmentation part 2.0751193 magnetization
Broyden mixing:
rms(total) = 0.29764E-02 rms(broyden)= 0.29733E-02
rms(prec ) = 0.55092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0044
5.8951 2.7588 2.3557 1.7827 0.9450 1.0483 1.0483 1.1030 1.1030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.52969129
-Hartree energ DENC = -3075.93634448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98104327
PAW double counting = 5980.51732275 -5919.11442599
entropy T*S EENTRO = 0.01427595
eigenvalues EBANDS = -566.91412815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28741416 eV
energy without entropy = -91.30169011 energy(sigma->0) = -91.29217281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2108438E-02 (-0.2963082E-04)
number of electron 50.0000143 magnetization
augmentation part 2.0750777 magnetization
Broyden mixing:
rms(total) = 0.24988E-02 rms(broyden)= 0.24982E-02
rms(prec ) = 0.38127E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9783
6.2687 2.8184 2.2061 2.2061 1.1672 1.1672 0.9682 0.9844 0.9983 0.9983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.52969129
-Hartree energ DENC = -3076.20747024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98196893
PAW double counting = 5981.55968473 -5920.15916212
entropy T*S EENTRO = 0.01429331
eigenvalues EBANDS = -566.64367968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28952260 eV
energy without entropy = -91.30381591 energy(sigma->0) = -91.29428704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.8855314E-03 (-0.1088751E-04)
number of electron 50.0000143 magnetization
augmentation part 2.0752427 magnetization
Broyden mixing:
rms(total) = 0.16759E-02 rms(broyden)= 0.16754E-02
rms(prec ) = 0.24622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1108
7.0792 3.5644 2.6079 2.0277 1.7161 0.9505 0.9505 1.1266 1.1266 1.0349
1.0349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.52969129
-Hartree energ DENC = -3076.14205503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97500706
PAW double counting = 5979.70825616 -5918.30640518
entropy T*S EENTRO = 0.01427225
eigenvalues EBANDS = -566.70432587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29040813 eV
energy without entropy = -91.30468039 energy(sigma->0) = -91.29516555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.5675735E-03 (-0.1544807E-04)
number of electron 50.0000143 magnetization
augmentation part 2.0743161 magnetization
Broyden mixing:
rms(total) = 0.16495E-02 rms(broyden)= 0.16481E-02
rms(prec ) = 0.21137E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0519
7.1995 3.7380 2.6230 2.1716 1.7827 1.0001 1.0001 1.1446 1.1446 0.9477
0.9477 0.9235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.52969129
-Hartree energ DENC = -3076.23629930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98149544
PAW double counting = 5983.07305778 -5921.67284546
entropy T*S EENTRO = 0.01427161
eigenvalues EBANDS = -566.61549826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29097571 eV
energy without entropy = -91.30524732 energy(sigma->0) = -91.29573291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1015777E-03 (-0.1958422E-05)
number of electron 50.0000143 magnetization
augmentation part 2.0745087 magnetization
Broyden mixing:
rms(total) = 0.60250E-03 rms(broyden)= 0.60223E-03
rms(prec ) = 0.81521E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0806
7.4154 4.0676 2.5075 2.5075 2.0087 1.1544 1.1544 1.1691 1.1691 0.9668
0.9668 0.9802 0.9802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.52969129
-Hartree energ DENC = -3076.18912322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97887805
PAW double counting = 5980.94105096 -5919.54034857
entropy T*S EENTRO = 0.01427942
eigenvalues EBANDS = -566.66065640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29107728 eV
energy without entropy = -91.30535670 energy(sigma->0) = -91.29583709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 540
total energy-change (2. order) :-0.9639399E-04 (-0.3105018E-05)
number of electron 50.0000143 magnetization
augmentation part 2.0745243 magnetization
Broyden mixing:
rms(total) = 0.58999E-03 rms(broyden)= 0.58898E-03
rms(prec ) = 0.75807E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0706
7.6869 4.4987 2.6208 2.6208 1.9545 1.4775 1.1017 1.1017 1.1429 1.1429
0.9628 0.9628 0.9160 0.7979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.52969129
-Hartree energ DENC = -3076.17053320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97840842
PAW double counting = 5979.62943807 -5918.22881333
entropy T*S EENTRO = 0.01428612
eigenvalues EBANDS = -566.67880224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29117368 eV
energy without entropy = -91.30545980 energy(sigma->0) = -91.29593572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2196152E-04 (-0.2564032E-06)
number of electron 50.0000143 magnetization
augmentation part 2.0745727 magnetization
Broyden mixing:
rms(total) = 0.45947E-03 rms(broyden)= 0.45944E-03
rms(prec ) = 0.58060E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0351
7.7805 4.6437 2.6935 2.6935 1.9838 1.5850 1.0961 1.0961 1.1280 1.1280
0.9446 0.9446 0.9175 0.9457 0.9457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.52969129
-Hartree energ DENC = -3076.16307619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97799124
PAW double counting = 5979.54925670 -5918.14851941
entropy T*S EENTRO = 0.01428199
eigenvalues EBANDS = -566.68597245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29119564 eV
energy without entropy = -91.30547763 energy(sigma->0) = -91.29595630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.9674804E-05 (-0.2694223E-06)
number of electron 50.0000143 magnetization
augmentation part 2.0745727 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.52969129
-Hartree energ DENC = -3076.16672590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97817108
PAW double counting = 5979.70248895 -5918.30175948
entropy T*S EENTRO = 0.01427835
eigenvalues EBANDS = -566.68250079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29120531 eV
energy without entropy = -91.30548366 energy(sigma->0) = -91.29596476
--------------------------------------------------------------------------------------------------------
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 -79.6722 2 -79.7321 3 -79.7555 4 -79.6699 5 -93.1447
6 -93.1135 7 -93.1239 8 -93.1194 9 -39.6742 10 -39.6577
11 -39.6136 12 -39.5668 13 -39.7283 14 -39.6148 15 -40.4486
16 -39.6805 17 -39.6322 18 -40.4574
E-fermi : -5.6567 XC(G=0): -2.5813 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3512 2.00000
2 -23.8103 2.00000
3 -23.7873 2.00000
4 -23.2413 2.00000
5 -14.3491 2.00000
6 -13.2915 2.00000
7 -12.9181 2.00000
8 -11.1058 2.00000
9 -10.2841 2.00000
10 -9.5774 2.00000
11 -9.2792 2.00000
12 -9.2107 2.00000
13 -9.1983 2.00000
14 -9.0853 2.00000
15 -8.7143 2.00000
16 -8.6622 2.00000
17 -8.2422 2.00000
18 -7.5945 2.00000
19 -7.3656 2.00000
20 -7.2642 2.00000
21 -7.0840 2.00000
22 -6.8192 2.00000
23 -6.1481 2.00280
24 -6.1231 2.00475
25 -5.8191 1.98617
26 0.1695 0.00000
27 0.3649 0.00000
28 0.5623 0.00000
29 0.6056 0.00000
30 0.8278 0.00000
31 1.3368 0.00000
32 1.3903 0.00000
33 1.5175 0.00000
34 1.5724 0.00000
35 1.8321 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3517 2.00000
2 -23.8108 2.00000
3 -23.7878 2.00000
4 -23.2417 2.00000
5 -14.3493 2.00000
6 -13.2918 2.00000
7 -12.9186 2.00000
8 -11.1065 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.676 -16.757 -0.046 -0.018 0.005 0.058 0.022 -0.007
-16.757 20.562 0.059 0.023 -0.007 -0.074 -0.028 0.009
-0.046 0.059 -10.249 0.012 -0.036 12.660 -0.016 0.048
-0.018 0.023 0.012 -10.246 0.062 -0.016 12.656 -0.083
0.005 -0.007 -0.036 0.062 -10.341 0.048 -0.083 12.783
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0.022 -0.028 -0.016 12.656 -0.083 0.022 -15.552 0.111
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total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.165 0.059 -0.019 0.067 0.024 -0.008
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0.165 0.151 2.272 -0.025 0.072 0.284 -0.017 0.049
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-0.008 -0.004 0.049 -0.084 0.412 0.014 -0.023 0.077
------------------------ 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 227.96650 1372.94383 -492.38268 -139.93792 -132.86900 -686.49355
Hartree 906.09089 1789.62326 380.47564 -92.96767 -81.33220 -444.12616
E(xc) -204.73090 -204.07451 -205.09410 -0.11516 -0.16345 -0.61465
Local -1711.64440 -3717.87323 -480.64542 229.18700 207.27682 1106.98254
n-local 14.99432 13.28637 15.07687 0.64718 0.05601 0.49720
augment 7.62429 7.04607 8.19167 0.07617 0.20163 0.74392
Kinetic 749.53132 730.13891 763.86521 2.70972 6.84706 23.14943
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6349302 -1.3762297 -2.9797609 -0.4006845 0.0168667 0.1387298
in kB -4.2216254 -2.2049641 -4.7741053 -0.6419677 0.0270234 0.2222697
external PRESSURE = -3.7335649 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
-----------------------------------------------------------------------------------------------
-.487E+02 0.194E+03 0.485E+02 0.508E+02 -.213E+03 -.557E+02 -.225E+01 0.189E+02 0.730E+01 -.116E-03 0.122E-03 0.311E-03
-.151E+03 -.464E+02 0.969E+02 0.157E+03 0.484E+02 -.100E+03 -.554E+01 -.193E+01 0.323E+01 0.131E-03 0.114E-03 -.126E-03
0.959E+02 0.448E+02 -.165E+03 -.937E+02 -.478E+02 0.178E+03 -.225E+01 0.262E+01 -.129E+02 -.194E-03 -.299E-04 0.452E-03
0.118E+03 -.157E+03 0.549E+02 -.134E+03 0.169E+03 -.659E+02 0.156E+02 -.115E+02 0.110E+02 0.209E-03 0.113E-03 0.554E-03
0.108E+03 0.142E+03 -.373E+02 -.110E+03 -.144E+03 0.372E+02 0.261E+01 0.262E+01 0.593E-01 -.922E-03 0.184E-03 0.741E-03
-.172E+03 0.761E+02 0.467E+02 0.175E+03 -.771E+02 -.470E+02 -.282E+01 0.971E+00 0.350E+00 0.858E-03 0.729E-04 -.259E-03
0.112E+03 -.901E+02 -.130E+03 -.113E+03 0.918E+02 0.132E+03 0.115E+01 -.153E+01 -.270E+01 -.179E-03 -.365E-03 0.688E-03
-.701E+02 -.149E+03 0.916E+02 0.717E+02 0.151E+03 -.930E+02 -.161E+01 -.247E+01 0.141E+01 0.249E-03 0.624E-03 -.313E-03
0.832E+01 0.356E+02 -.388E+02 -.823E+01 -.377E+02 0.412E+02 -.165E-01 0.208E+01 -.243E+01 -.770E-04 -.492E-04 0.694E-04
0.432E+02 0.213E+02 0.262E+02 -.456E+02 -.220E+02 -.283E+02 0.233E+01 0.658E+00 0.210E+01 -.700E-04 -.637E-05 0.478E-04
-.285E+02 0.209E+02 0.432E+02 0.295E+02 -.220E+02 -.459E+02 -.106E+01 0.103E+01 0.281E+01 0.874E-04 -.363E-04 -.124E-03
-.455E+02 0.101E+02 -.270E+02 0.477E+02 -.103E+02 0.291E+02 -.219E+01 0.175E+00 -.223E+01 0.811E-04 0.207E-04 0.547E-04
0.505E+02 -.141E+02 -.129E+02 -.537E+02 0.146E+02 0.129E+02 0.317E+01 -.466E+00 -.130E+00 -.876E-05 -.364E-04 0.124E-03
-.777E+01 -.253E+02 -.491E+02 0.921E+01 0.266E+02 0.517E+02 -.141E+01 -.132E+01 -.253E+01 -.276E-04 0.283E-04 0.865E-04
-.125E+01 -.106E+02 0.209E+02 0.355E+01 0.131E+02 -.248E+02 -.227E+01 -.242E+01 0.384E+01 0.517E-04 -.465E-05 0.166E-04
0.145E+01 -.229E+02 0.503E+02 -.208E+01 0.238E+02 -.534E+02 0.569E+00 -.852E+00 0.305E+01 0.495E-04 0.881E-04 -.105E-03
-.360E+02 -.374E+02 -.109E+02 0.380E+02 0.395E+02 0.124E+02 -.204E+01 -.200E+01 -.138E+01 -.236E-04 0.814E-04 -.336E-04
0.193E+02 0.117E+01 -.157E+02 -.216E+02 -.366E+01 0.195E+02 0.229E+01 0.248E+01 -.382E+01 0.488E-04 0.165E-04 0.565E-04
-----------------------------------------------------------------------------------------------
-.422E+01 -.707E+01 -.704E+01 -.639E-13 -.444E-14 0.995E-13 0.421E+01 0.707E+01 0.702E+01 0.147E-03 0.937E-03 0.224E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.81591 2.02938 5.02362 -0.091645 -0.068573 0.073384
5.66706 4.50059 4.37129 0.125562 -0.008314 -0.078758
3.19559 3.60532 6.49578 -0.016793 -0.304072 0.095852
3.52007 5.89834 5.12893 -0.087978 0.048375 -0.001153
3.39859 2.10739 5.85676 0.053868 0.037183 -0.005638
6.09825 2.94155 4.56165 0.246762 -0.087355 -0.009185
2.88932 5.20604 6.48442 0.059735 0.221665 0.023394
4.96360 5.97009 4.34094 0.010439 0.022073 0.011252
3.41120 1.13898 6.98488 0.065239 0.017943 -0.031118
2.31540 1.80976 4.89037 -0.134848 -0.006534 -0.032813
6.59589 2.44654 3.24663 -0.039112 -0.062712 0.092984
7.14568 2.85928 5.62518 -0.041307 0.012928 -0.090541
1.42198 5.42550 6.53002 -0.031016 0.042685 -0.138762
3.54680 5.81882 7.66656 0.032730 -0.020408 0.096929
3.42151 9.02551 4.80353 0.025716 0.076972 -0.061060
4.69918 6.36359 2.93661 -0.058777 0.022416 -0.051605
5.90927 6.91354 4.99620 -0.095516 0.071824 0.074884
3.08557 8.66498 5.36721 -0.023057 -0.016096 0.031955
-----------------------------------------------------------------------------------
total drift: -0.010025 0.006615 -0.017707
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2912053144 eV
energy without entropy= -91.3054836635 energy(sigma->0) = -91.29596476
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.974 0.005 4.215
2 1.230 2.997 0.004 4.231
3 1.232 2.987 0.004 4.224
4 1.238 2.968 0.005 4.212
5 0.672 0.955 0.307 1.934
6 0.670 0.957 0.314 1.942
7 0.672 0.963 0.312 1.947
8 0.672 0.960 0.312 1.944
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.77 1.26 26.19
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 153.893
User time (sec): 153.013
System time (sec): 0.880
Elapsed time (sec): 154.071
Maximum memory used (kb): 890608.
Average memory used (kb): N/A
Minor page faults: 175465
Major page faults: 0
Voluntary context switches: 2782