./iterations/neb0_image07_iter296_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 10:19:01
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 0.202 0.503- 6 1.64 5 1.65
2 0.563 0.450 0.439- 8 1.62 6 1.63
3 0.320 0.361 0.647- 5 1.63 7 1.65
4 0.353 0.594 0.515- 7 1.65 8 1.65
5 0.340 0.212 0.586- 10 1.49 9 1.49 3 1.63 1 1.65
6 0.609 0.295 0.456- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.289 0.523 0.650- 14 1.48 13 1.49 4 1.65 3 1.65
8 0.497 0.598 0.435- 16 1.48 17 1.49 2 1.62 4 1.65
9 0.341 0.116 0.700- 5 1.49
10 0.231 0.180 0.489- 5 1.49
11 0.659 0.248 0.324- 6 1.49
12 0.714 0.287 0.562- 6 1.49
13 0.142 0.543 0.654- 7 1.49
14 0.353 0.580 0.771- 7 1.48
15 0.344 0.895 0.476- 18 0.75
16 0.470 0.637 0.295- 8 1.48
17 0.595 0.691 0.499- 8 1.49
18 0.308 0.861 0.531- 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)
0.482283850 0.202282090 0.502501160
0.562731190 0.450113150 0.438715550
0.320351070 0.361153190 0.646909610
0.352581930 0.594299840 0.515428510
0.339849370 0.211809740 0.585595350
0.609482600 0.294687200 0.456466170
0.289090750 0.522976990 0.649657040
0.496593850 0.598091490 0.435076830
0.341388760 0.115654700 0.699816010
0.231184760 0.179716470 0.488737100
0.658877320 0.247597790 0.324456690
0.713976860 0.287032110 0.562212810
0.141870730 0.542779010 0.654290450
0.353018900 0.580121220 0.770749960
0.344344040 0.895164950 0.475549790
0.470116690 0.636819620 0.294765960
0.594571550 0.691034530 0.498901200
0.307771490 0.861183880 0.531227540
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)
0.48228385 0.20228209 0.50250116
0.56273119 0.45011315 0.43871555
0.32035107 0.36115319 0.64690961
0.35258193 0.59429984 0.51542851
0.33984937 0.21180974 0.58559535
0.60948260 0.29468720 0.45646617
0.28909075 0.52297699 0.64965704
0.49659385 0.59809149 0.43507683
0.34138876 0.11565470 0.69981601
0.23118476 0.17971647 0.48873710
0.65887732 0.24759779 0.32445669
0.71397686 0.28703211 0.56221281
0.14187073 0.54277901 0.65429045
0.35301890 0.58012122 0.77074996
0.34434404 0.89516495 0.47554979
0.47011669 0.63681962 0.29476596
0.59457155 0.69103453 0.49890120
0.30777149 0.86118388 0.53122754
position of ions in cartesian coordinates (Angst):
4.82283850 2.02282090 5.02501160
5.62731190 4.50113150 4.38715550
3.20351070 3.61153190 6.46909610
3.52581930 5.94299840 5.15428510
3.39849370 2.11809740 5.85595350
6.09482600 2.94687200 4.56466170
2.89090750 5.22976990 6.49657040
4.96593850 5.98091490 4.35076830
3.41388760 1.15654700 6.99816010
2.31184760 1.79716470 4.88737100
6.58877320 2.47597790 3.24456690
7.13976860 2.87032110 5.62212810
1.41870730 5.42779010 6.54290450
3.53018900 5.80121220 7.70749960
3.44344040 8.95164950 4.75549790
4.70116690 6.36819620 2.94765960
5.94571550 6.91034530 4.98901200
3.07771490 8.61183880 5.31227540
--------------------------------------------------------------------------------------------------------
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 1335
Maximum index for augmentation-charges 4068 (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) : 0.3731507E+03 (-0.1432642E+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 = 1112.00271309
-Hartree energ DENC = -2901.59196232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17693590
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00474582
eigenvalues EBANDS = -270.16659114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.15065934 eV
energy without entropy = 373.14591351 energy(sigma->0) = 373.14907740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3693219E+03 (-0.3582766E+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 = 1112.00271309
-Hartree energ DENC = -2901.59196232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17693590
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00732094
eigenvalues EBANDS = -639.49107823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.82874737 eV
energy without entropy = 3.82142643 energy(sigma->0) = 3.82630706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1003363E+03 (-0.9999987E+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 = 1112.00271309
-Hartree energ DENC = -2901.59196232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17693590
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01391011
eigenvalues EBANDS = -739.83396518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.50755041 eV
energy without entropy = -96.52146052 energy(sigma->0) = -96.51218711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4739510E+01 (-0.4727275E+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 = 1112.00271309
-Hartree energ DENC = -2901.59196232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17693590
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01656008
eigenvalues EBANDS = -744.57612513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24706039 eV
energy without entropy = -101.26362047 energy(sigma->0) = -101.25258042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9306589E-01 (-0.9302534E-01)
number of electron 50.0000065 magnetization
augmentation part 2.7128482 magnetization
Broyden mixing:
rms(total) = 0.22864E+01 rms(broyden)= 0.22855E+01
rms(prec ) = 0.27890E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.00271309
-Hartree energ DENC = -2901.59196232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17693590
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01630638
eigenvalues EBANDS = -744.66893732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34012628 eV
energy without entropy = -101.35643266 energy(sigma->0) = -101.34556174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8731730E+01 (-0.3106343E+01)
number of electron 50.0000056 magnetization
augmentation part 2.1485905 magnetization
Broyden mixing:
rms(total) = 0.11961E+01 rms(broyden)= 0.11957E+01
rms(prec ) = 0.13289E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1981
1.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.00271309
-Hartree energ DENC = -3004.23840083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.01566547
PAW double counting = 3176.46004947 -3114.87365595
entropy T*S EENTRO = 0.01864222
eigenvalues EBANDS = -638.62856068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.60839601 eV
energy without entropy = -92.62703823 energy(sigma->0) = -92.61461009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8839584E+00 (-0.1730380E+00)
number of electron 50.0000055 magnetization
augmentation part 2.0597941 magnetization
Broyden mixing:
rms(total) = 0.47843E+00 rms(broyden)= 0.47836E+00
rms(prec ) = 0.58272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
1.1149 1.4374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.00271309
-Hartree energ DENC = -3031.58689361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24206622
PAW double counting = 4932.84203096 -4871.40298015
entropy T*S EENTRO = 0.01586992
eigenvalues EBANDS = -612.47239527
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72443765 eV
energy without entropy = -91.74030757 energy(sigma->0) = -91.72972762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3805931E+00 (-0.5257498E-01)
number of electron 50.0000055 magnetization
augmentation part 2.0779693 magnetization
Broyden mixing:
rms(total) = 0.16473E+00 rms(broyden)= 0.16471E+00
rms(prec ) = 0.22502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4759
2.2013 1.1133 1.1133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.00271309
-Hartree energ DENC = -3047.38280634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53871434
PAW double counting = 5700.91801317 -5639.49653403
entropy T*S EENTRO = 0.01406690
eigenvalues EBANDS = -597.57316286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34384453 eV
energy without entropy = -91.35791144 energy(sigma->0) = -91.34853350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8750598E-01 (-0.1332134E-01)
number of electron 50.0000055 magnetization
augmentation part 2.0802768 magnetization
Broyden mixing:
rms(total) = 0.42631E-01 rms(broyden)= 0.42612E-01
rms(prec ) = 0.87135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5957
2.4554 1.0964 1.0964 1.7345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.00271309
-Hartree energ DENC = -3063.41477435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55023942
PAW double counting = 6012.05277078 -5950.68578250
entropy T*S EENTRO = 0.01395365
eigenvalues EBANDS = -582.41060983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25633855 eV
energy without entropy = -91.27029221 energy(sigma->0) = -91.26098977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 781
total energy-change (2. order) : 0.9546633E-02 (-0.4760691E-02)
number of electron 50.0000055 magnetization
augmentation part 2.0699140 magnetization
Broyden mixing:
rms(total) = 0.30577E-01 rms(broyden)= 0.30566E-01
rms(prec ) = 0.53803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6563
2.4871 2.4871 0.9593 1.1739 1.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.00271309
-Hartree energ DENC = -3073.83228524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94649384
PAW double counting = 6020.34573661 -5958.99226694
entropy T*S EENTRO = 0.01432819
eigenvalues EBANDS = -572.36666266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24679192 eV
energy without entropy = -91.26112011 energy(sigma->0) = -91.25156798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.5022474E-02 (-0.1516515E-02)
number of electron 50.0000055 magnetization
augmentation part 2.0779614 magnetization
Broyden mixing:
rms(total) = 0.16138E-01 rms(broyden)= 0.16129E-01
rms(prec ) = 0.31446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6409
2.7687 2.2296 1.5844 0.9479 1.1574 1.1574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.00271309
-Hartree energ DENC = -3074.84270508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83518727
PAW double counting = 5937.31952149 -5875.91407733
entropy T*S EENTRO = 0.01429815
eigenvalues EBANDS = -571.30190318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25181439 eV
energy without entropy = -91.26611255 energy(sigma->0) = -91.25658045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2449169E-02 (-0.2686906E-03)
number of electron 50.0000055 magnetization
augmentation part 2.0778643 magnetization
Broyden mixing:
rms(total) = 0.11974E-01 rms(broyden)= 0.11973E-01
rms(prec ) = 0.20806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8546
3.9969 2.5526 2.0907 0.9508 1.0506 1.1703 1.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.00271309
-Hartree energ DENC = -3077.77067373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93463493
PAW double counting = 5955.71896239 -5894.31348909
entropy T*S EENTRO = 0.01431065
eigenvalues EBANDS = -568.47587301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25426356 eV
energy without entropy = -91.26857421 energy(sigma->0) = -91.25903378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4309249E-02 (-0.3788785E-03)
number of electron 50.0000055 magnetization
augmentation part 2.0733430 magnetization
Broyden mixing:
rms(total) = 0.66537E-02 rms(broyden)= 0.66464E-02
rms(prec ) = 0.10556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7549
4.1703 2.5198 2.1751 1.1402 1.1402 1.0491 0.9224 0.9224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.00271309
-Hartree energ DENC = -3080.13355801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98066705
PAW double counting = 5965.34817680 -5903.94751749
entropy T*S EENTRO = 0.01439327
eigenvalues EBANDS = -566.15859872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25857281 eV
energy without entropy = -91.27296609 energy(sigma->0) = -91.26337057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2489772E-02 (-0.7082386E-04)
number of electron 50.0000055 magnetization
augmentation part 2.0748275 magnetization
Broyden mixing:
rms(total) = 0.27095E-02 rms(broyden)= 0.27074E-02
rms(prec ) = 0.55701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9776
5.7580 2.7341 2.3189 1.6285 0.9525 1.1007 1.1007 1.1023 1.1023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.00271309
-Hartree energ DENC = -3080.13380988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96528632
PAW double counting = 5962.77338084 -5901.36905090
entropy T*S EENTRO = 0.01441617
eigenvalues EBANDS = -566.14914944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26106258 eV
energy without entropy = -91.27547876 energy(sigma->0) = -91.26586798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2619168E-02 (-0.3783915E-04)
number of electron 50.0000055 magnetization
augmentation part 2.0752761 magnetization
Broyden mixing:
rms(total) = 0.22363E-02 rms(broyden)= 0.22354E-02
rms(prec ) = 0.36142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0011
6.3439 2.8474 2.2810 2.1454 0.9822 0.9822 1.1647 1.1647 1.0500 1.0500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.00271309
-Hartree energ DENC = -3080.37505387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96198285
PAW double counting = 5961.78368639 -5900.38073431
entropy T*S EENTRO = 0.01444098
eigenvalues EBANDS = -565.90586807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26368175 eV
energy without entropy = -91.27812273 energy(sigma->0) = -91.26849541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.1060998E-02 (-0.1013193E-04)
number of electron 50.0000055 magnetization
augmentation part 2.0754052 magnetization
Broyden mixing:
rms(total) = 0.12176E-02 rms(broyden)= 0.12172E-02
rms(prec ) = 0.19563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1246
7.1100 3.5942 2.6332 2.1209 1.5930 0.9419 0.9419 1.1354 1.1354 1.0826
1.0826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.00271309
-Hartree energ DENC = -3080.34060752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95594199
PAW double counting = 5960.38753651 -5898.98349205
entropy T*S EENTRO = 0.01442907
eigenvalues EBANDS = -565.93641504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26474275 eV
energy without entropy = -91.27917182 energy(sigma->0) = -91.26955244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.5415975E-03 (-0.1083786E-04)
number of electron 50.0000055 magnetization
augmentation part 2.0748813 magnetization
Broyden mixing:
rms(total) = 0.13744E-02 rms(broyden)= 0.13735E-02
rms(prec ) = 0.17897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0739
7.2243 3.7451 2.6075 2.2044 1.6851 1.1007 1.1007 1.1506 1.1506 0.9876
0.9876 0.9431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.00271309
-Hartree energ DENC = -3080.37860620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95894853
PAW double counting = 5962.36662500 -5900.96321180
entropy T*S EENTRO = 0.01442577
eigenvalues EBANDS = -565.90132993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26528435 eV
energy without entropy = -91.27971011 energy(sigma->0) = -91.27009294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1149774E-03 (-0.3014540E-05)
number of electron 50.0000055 magnetization
augmentation part 2.0750487 magnetization
Broyden mixing:
rms(total) = 0.30889E-03 rms(broyden)= 0.30772E-03
rms(prec ) = 0.49186E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1090
7.6000 4.1684 2.5687 2.5687 1.8442 1.1507 1.1507 1.1723 1.1723 1.1382
0.9685 0.9685 0.9459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.00271309
-Hartree energ DENC = -3080.34230681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95733538
PAW double counting = 5960.54227808 -5899.13889501
entropy T*S EENTRO = 0.01443705
eigenvalues EBANDS = -565.93611231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26539933 eV
energy without entropy = -91.27983638 energy(sigma->0) = -91.27021168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.8034256E-04 (-0.1410790E-05)
number of electron 50.0000055 magnetization
augmentation part 2.0749860 magnetization
Broyden mixing:
rms(total) = 0.37187E-03 rms(broyden)= 0.37163E-03
rms(prec ) = 0.48559E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1065
7.7539 4.5399 2.7317 2.5566 1.9339 1.6579 1.0906 1.0906 1.1359 1.1359
0.9468 0.9468 0.9857 0.9857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.00271309
-Hartree energ DENC = -3080.33706490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95740190
PAW double counting = 5960.43561121 -5899.03252098
entropy T*S EENTRO = 0.01443667
eigenvalues EBANDS = -565.94120785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26547967 eV
energy without entropy = -91.27991634 energy(sigma->0) = -91.27029189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2546556E-04 (-0.3350527E-06)
number of electron 50.0000055 magnetization
augmentation part 2.0749910 magnetization
Broyden mixing:
rms(total) = 0.29399E-03 rms(broyden)= 0.29396E-03
rms(prec ) = 0.37750E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1168
7.8593 4.8586 2.8112 2.7049 2.1240 1.8403 1.1535 1.1535 1.1517 1.1517
1.0659 1.0659 0.9524 0.9524 0.9074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.00271309
-Hartree energ DENC = -3080.33413078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95732248
PAW double counting = 5960.49493318 -5899.09183068
entropy T*S EENTRO = 0.01443464
eigenvalues EBANDS = -565.94409826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26550513 eV
energy without entropy = -91.27993977 energy(sigma->0) = -91.27031668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 430
total energy-change (2. order) :-0.8715611E-05 (-0.2391109E-06)
number of electron 50.0000055 magnetization
augmentation part 2.0749910 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.00271309
-Hartree energ DENC = -3080.33778207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95747239
PAW double counting = 5960.61916044 -5899.21602457
entropy T*S EENTRO = 0.01443131
eigenvalues EBANDS = -565.94063564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26551385 eV
energy without entropy = -91.27994516 energy(sigma->0) = -91.27032429
--------------------------------------------------------------------------------------------------------
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 -79.6092 2 -79.7224 3 -79.7301 4 -79.6897 5 -93.0955
6 -93.0975 7 -93.1976 8 -93.1134 9 -39.5858 10 -39.5721
11 -39.6421 12 -39.6133 13 -39.7694 14 -39.7006 15 -40.4080
16 -39.6853 17 -39.5934 18 -40.4250
E-fermi : -5.6491 XC(G=0): -2.5839 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3368 2.00000
2 -23.7887 2.00000
3 -23.7609 2.00000
4 -23.2138 2.00000
5 -14.3388 2.00000
6 -13.2965 2.00000
7 -12.8838 2.00000
8 -11.0783 2.00000
9 -10.2882 2.00000
10 -9.5608 2.00000
11 -9.3036 2.00000
12 -9.2158 2.00000
13 -9.1518 2.00000
14 -9.0548 2.00000
15 -8.7068 2.00000
16 -8.6515 2.00000
17 -8.2470 2.00000
18 -7.5596 2.00000
19 -7.3313 2.00000
20 -7.2424 2.00000
21 -7.0769 2.00000
22 -6.7989 2.00000
23 -6.1544 2.00206
24 -6.1022 2.00618
25 -5.8114 1.98583
26 0.1621 0.00000
27 0.3544 0.00000
28 0.5403 0.00000
29 0.6269 0.00000
30 0.8061 0.00000
31 1.3501 0.00000
32 1.3905 0.00000
33 1.5069 0.00000
34 1.5767 0.00000
35 1.8331 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3373 2.00000
2 -23.7892 2.00000
3 -23.7613 2.00000
4 -23.2142 2.00000
5 -14.3390 2.00000
6 -13.2968 2.00000
7 -12.8842 2.00000
8 -11.0790 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.666 -16.744 -0.048 -0.017 0.005 0.060 0.021 -0.006
-16.744 20.545 0.061 0.021 -0.006 -0.077 -0.027 0.008
-0.048 0.061 -10.237 0.012 -0.036 12.643 -0.016 0.048
-0.017 0.021 0.012 -10.233 0.061 -0.016 12.638 -0.082
0.005 -0.006 -0.036 0.061 -10.328 0.048 -0.082 12.765
0.060 -0.077 12.643 -0.016 0.048 -15.534 0.021 -0.064
0.021 -0.027 -0.016 12.638 -0.082 0.021 -15.527 0.110
-0.006 0.008 0.048 -0.082 12.765 -0.064 0.110 -15.698
total augmentation occupancy for first ion, spin component: 1
3.008 0.572 0.170 0.056 -0.016 0.069 0.023 -0.007
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0.170 0.155 2.274 -0.025 0.072 0.285 -0.016 0.049
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-0.007 -0.003 0.049 -0.083 0.411 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 218.55074 1392.44197 -498.99203 -145.90414 -125.86768 -688.88193
Hartree 898.80567 1806.11705 375.42332 -96.49459 -78.47329 -445.48461
E(xc) -204.69256 -204.01933 -205.08598 -0.12429 -0.15992 -0.62151
Local -1694.90776 -3753.56598 -469.18837 238.40975 198.08969 1110.60062
n-local 14.84762 12.87848 15.30762 0.69490 0.13628 0.49384
augment 7.63523 7.07649 8.18784 0.07988 0.17952 0.74193
Kinetic 749.29110 730.08411 763.72968 2.85047 6.30829 23.32194
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9368990 -1.4541648 -3.0848630 -0.4880271 0.2128979 0.1702895
in kB -4.7054330 -2.3298299 -4.9424975 -0.7819060 0.3411003 0.2728339
external PRESSURE = -3.9925868 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
-----------------------------------------------------------------------------------------------
-.492E+02 0.197E+03 0.477E+02 0.511E+02 -.217E+03 -.546E+02 -.213E+01 0.194E+02 0.700E+01 0.130E-03 -.195E-03 -.602E-04
-.147E+03 -.435E+02 0.972E+02 0.152E+03 0.442E+02 -.100E+03 -.403E+01 -.972E+00 0.285E+01 0.228E-03 0.319E-04 -.133E-03
0.980E+02 0.413E+02 -.160E+03 -.959E+02 -.424E+02 0.173E+03 -.230E+01 0.159E+01 -.119E+02 -.278E-03 -.156E-03 0.166E-03
0.116E+03 -.160E+03 0.499E+02 -.131E+03 0.172E+03 -.606E+02 0.152E+02 -.125E+02 0.109E+02 0.662E-04 0.326E-03 0.187E-03
0.108E+03 0.144E+03 -.365E+02 -.110E+03 -.146E+03 0.367E+02 0.265E+01 0.182E+01 -.411E+00 -.207E-03 -.295E-03 0.875E-04
-.174E+03 0.739E+02 0.478E+02 0.177E+03 -.751E+02 -.482E+02 -.282E+01 0.124E+01 0.283E+00 0.225E-03 -.146E-03 -.963E-04
0.112E+03 -.860E+02 -.132E+03 -.113E+03 0.879E+02 0.134E+03 0.138E+01 -.221E+01 -.282E+01 -.694E-04 0.283E-03 0.170E-03
-.715E+02 -.149E+03 0.919E+02 0.734E+02 0.152E+03 -.936E+02 -.192E+01 -.190E+01 0.174E+01 -.773E-04 0.365E-03 -.914E-04
0.832E+01 0.354E+02 -.390E+02 -.824E+01 -.373E+02 0.413E+02 -.242E-01 0.203E+01 -.242E+01 -.276E-04 -.501E-04 0.126E-04
0.429E+02 0.216E+02 0.259E+02 -.452E+02 -.222E+02 -.279E+02 0.228E+01 0.696E+00 0.206E+01 -.327E-05 -.216E-04 0.188E-04
-.287E+02 0.203E+02 0.436E+02 0.297E+02 -.214E+02 -.464E+02 -.106E+01 0.993E+00 0.285E+01 0.194E-04 -.272E-04 -.414E-04
-.458E+02 0.987E+01 -.269E+02 0.481E+02 -.100E+02 0.291E+02 -.221E+01 0.171E+00 -.226E+01 0.116E-04 -.399E-05 0.129E-04
0.505E+02 -.135E+02 -.130E+02 -.537E+02 0.140E+02 0.130E+02 0.317E+01 -.409E+00 -.133E+00 0.480E-05 0.106E-05 0.634E-04
-.727E+01 -.241E+02 -.495E+02 0.871E+01 0.253E+02 0.522E+02 -.137E+01 -.123E+01 -.262E+01 -.159E-04 0.447E-04 0.454E-04
-.216E+01 -.123E+02 0.211E+02 0.468E+01 0.147E+02 -.250E+02 -.248E+01 -.230E+01 0.380E+01 0.252E-04 -.102E-04 0.359E-04
0.131E+01 -.227E+02 0.505E+02 -.196E+01 0.236E+02 -.537E+02 0.567E+00 -.840E+00 0.307E+01 0.206E-04 0.553E-04 -.347E-04
-.369E+02 -.368E+02 -.104E+02 0.388E+02 0.387E+02 0.118E+02 -.209E+01 -.194E+01 -.132E+01 -.438E-04 0.418E-04 -.344E-04
0.205E+02 -.130E+01 -.150E+02 -.230E+02 -.106E+01 0.188E+02 0.250E+01 0.235E+01 -.379E+01 0.559E-04 0.223E-04 0.952E-05
-----------------------------------------------------------------------------------------------
-.532E+01 -.604E+01 -.684E+01 0.782E-13 0.124E-13 0.114E-12 0.530E+01 0.602E+01 0.684E+01 0.652E-04 0.266E-03 0.317E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.82284 2.02282 5.02501 -0.201233 -0.114502 0.119353
5.62731 4.50113 4.38716 0.279171 -0.271673 -0.072348
3.20351 3.61153 6.46910 -0.171742 0.523114 0.261860
3.52582 5.94300 5.15429 -0.066005 0.036963 0.082431
3.39849 2.11810 5.85595 0.111339 -0.393099 -0.186804
6.09483 2.94687 4.56466 0.052383 0.047988 -0.032771
2.89091 5.22977 6.49657 0.095381 -0.329426 -0.047672
4.96594 5.98091 4.35077 0.001983 0.203507 0.096609
3.41389 1.15655 6.99816 0.057117 0.068046 -0.111045
2.31185 1.79716 4.88737 -0.023367 0.033877 0.053133
6.58877 2.47598 3.24457 0.006327 -0.093080 0.029118
7.13977 2.87032 5.62213 0.047344 0.023576 -0.029899
1.41871 5.42779 6.54290 0.011154 0.065832 -0.152807
3.53019 5.80121 7.70750 0.064908 0.006158 0.067633
3.44344 8.95165 4.75550 0.037822 0.120997 -0.076300
4.70117 6.36820 2.94766 -0.089366 0.052990 -0.091135
5.94572 6.91035 4.98901 -0.178197 0.030448 0.047719
3.07771 8.61184 5.31228 -0.035018 -0.011714 0.042922
-----------------------------------------------------------------------------------
total drift: -0.020084 -0.011966 0.007286
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2655138496 eV
energy without entropy= -91.2799451633 energy(sigma->0) = -91.27032429
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.972 0.005 4.214
2 1.230 3.000 0.004 4.234
3 1.232 2.987 0.004 4.223
4 1.238 2.967 0.005 4.210
5 0.671 0.955 0.310 1.937
6 0.671 0.959 0.314 1.945
7 0.671 0.953 0.303 1.927
8 0.672 0.962 0.314 1.948
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.15 15.76 1.26 26.18
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): 153.018
User time (sec): 152.330
System time (sec): 0.688
Elapsed time (sec): 153.180
Maximum memory used (kb): 886592.
Average memory used (kb): N/A
Minor page faults: 166141
Major page faults: 0
Voluntary context switches: 2237