./iterations/neb0_image04_iter161_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 03:59:56
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 0.465 0.248 0.487- 6 1.64 5 1.64
2 0.536 0.497 0.412- 6 1.63 8 1.64
3 0.301 0.354 0.678- 7 1.64 5 1.64
4 0.300 0.591 0.571- 18 0.97 7 1.64
5 0.326 0.230 0.572- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.589 0.346 0.443- 11 1.49 12 1.50 2 1.63 1 1.64
7 0.258 0.509 0.706- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.556 0.660 0.398- 16 1.48 17 1.49 15 1.51 2 1.64
9 0.338 0.105 0.652- 5 1.49
10 0.216 0.220 0.473- 5 1.49
11 0.648 0.290 0.318- 6 1.49
12 0.692 0.346 0.552- 6 1.50
13 0.112 0.520 0.734- 7 1.49
14 0.342 0.554 0.820- 7 1.49
15 0.425 0.734 0.416- 8 1.51
16 0.607 0.691 0.263- 8 1.48
17 0.649 0.711 0.503- 8 1.49
18 0.252 0.666 0.532- 4 0.97
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)
0.464904040 0.247943480 0.487201990
0.536471040 0.497368620 0.412202830
0.301240040 0.353784830 0.677813400
0.299676540 0.591433850 0.570960710
0.325721110 0.230182600 0.572163340
0.588827720 0.345539580 0.442834400
0.258042080 0.509461200 0.706233850
0.555803100 0.659934230 0.398489460
0.337523700 0.105364890 0.651881480
0.215562200 0.220006560 0.472862460
0.648016280 0.290156960 0.318234800
0.691698790 0.345500970 0.551694600
0.111886220 0.519671750 0.733919630
0.342486430 0.554295730 0.819992110
0.425018310 0.733733670 0.416048010
0.606740290 0.691059780 0.262675040
0.648527640 0.711068110 0.503454230
0.251940510 0.666011040 0.532395720
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)
0.46490404 0.24794348 0.48720199
0.53647104 0.49736862 0.41220283
0.30124004 0.35378483 0.67781340
0.29967654 0.59143385 0.57096071
0.32572111 0.23018260 0.57216334
0.58882772 0.34553958 0.44283440
0.25804208 0.50946120 0.70623385
0.55580310 0.65993423 0.39848946
0.33752370 0.10536489 0.65188148
0.21556220 0.22000656 0.47286246
0.64801628 0.29015696 0.31823480
0.69169879 0.34550097 0.55169460
0.11188622 0.51967175 0.73391963
0.34248643 0.55429573 0.81999211
0.42501831 0.73373367 0.41604801
0.60674029 0.69105978 0.26267504
0.64852764 0.71106811 0.50345423
0.25194051 0.66601104 0.53239572
position of ions in cartesian coordinates (Angst):
4.64904040 2.47943480 4.87201990
5.36471040 4.97368620 4.12202830
3.01240040 3.53784830 6.77813400
2.99676540 5.91433850 5.70960710
3.25721110 2.30182600 5.72163340
5.88827720 3.45539580 4.42834400
2.58042080 5.09461200 7.06233850
5.55803100 6.59934230 3.98489460
3.37523700 1.05364890 6.51881480
2.15562200 2.20006560 4.72862460
6.48016280 2.90156960 3.18234800
6.91698790 3.45500970 5.51694600
1.11886220 5.19671750 7.33919630
3.42486430 5.54295730 8.19992110
4.25018310 7.33733670 4.16048010
6.06740290 6.91059780 2.62675040
6.48527640 7.11068110 5.03454230
2.51940510 6.66011040 5.32395720
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3642380E+03 (-0.1435804E+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 = 964.73724187
-Hartree energ DENC = -2757.52672254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98027898
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00222851
eigenvalues EBANDS = -275.67540862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.23797917 eV
energy without entropy = 364.24020768 energy(sigma->0) = 364.23872201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3633573E+03 (-0.3505244E+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 = 964.73724187
-Hartree energ DENC = -2757.52672254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98027898
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00681895
eigenvalues EBANDS = -639.04177922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.88065603 eV
energy without entropy = 0.87383708 energy(sigma->0) = 0.87838305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.9676803E+02 (-0.9645724E+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 = 964.73724187
-Hartree energ DENC = -2757.52672254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98027898
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02240186
eigenvalues EBANDS = -735.82538755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.88736938 eV
energy without entropy = -95.90977124 energy(sigma->0) = -95.89483667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4310489E+01 (-0.4300630E+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 = 964.73724187
-Hartree energ DENC = -2757.52672254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98027898
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02905859
eigenvalues EBANDS = -740.14253309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19785820 eV
energy without entropy = -100.22691678 energy(sigma->0) = -100.20754439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8157723E-01 (-0.8154540E-01)
number of electron 50.0000061 magnetization
augmentation part 2.6865344 magnetization
Broyden mixing:
rms(total) = 0.22357E+01 rms(broyden)= 0.22346E+01
rms(prec ) = 0.27486E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.73724187
-Hartree energ DENC = -2757.52672254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98027898
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02860714
eigenvalues EBANDS = -740.22365887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27943543 eV
energy without entropy = -100.30804257 energy(sigma->0) = -100.28897114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8699156E+01 (-0.3086182E+01)
number of electron 50.0000050 magnetization
augmentation part 2.1247436 magnetization
Broyden mixing:
rms(total) = 0.11670E+01 rms(broyden)= 0.11666E+01
rms(prec ) = 0.13039E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1752
1.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.73724187
-Hartree energ DENC = -2861.71267676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.71241266
PAW double counting = 3119.41603003 -3057.85490408
entropy T*S EENTRO = 0.02699487
eigenvalues EBANDS = -632.54052919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.58027940 eV
energy without entropy = -91.60727427 energy(sigma->0) = -91.58927769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8593064E+00 (-0.1801977E+00)
number of electron 50.0000049 magnetization
augmentation part 2.0384957 magnetization
Broyden mixing:
rms(total) = 0.48245E+00 rms(broyden)= 0.48238E+00
rms(prec ) = 0.59205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
1.1333 1.4110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.73724187
-Hartree energ DENC = -2889.01507319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.83226577
PAW double counting = 4757.98716200 -4696.55428546
entropy T*S EENTRO = 0.02616344
eigenvalues EBANDS = -606.36959861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72097299 eV
energy without entropy = -90.74713643 energy(sigma->0) = -90.72969414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4052006E+00 (-0.5586413E-01)
number of electron 50.0000049 magnetization
augmentation part 2.0595733 magnetization
Broyden mixing:
rms(total) = 0.16412E+00 rms(broyden)= 0.16411E+00
rms(prec ) = 0.23021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4648
2.1870 1.1037 1.1037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.73724187
-Hartree energ DENC = -2905.13375628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.10807830
PAW double counting = 5495.28439122 -5433.86445005
entropy T*S EENTRO = 0.02585014
eigenvalues EBANDS = -591.10827878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31577239 eV
energy without entropy = -90.34162253 energy(sigma->0) = -90.32438910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9593738E-01 (-0.1324895E-01)
number of electron 50.0000049 magnetization
augmentation part 2.0633291 magnetization
Broyden mixing:
rms(total) = 0.43999E-01 rms(broyden)= 0.43974E-01
rms(prec ) = 0.92267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4973
2.3633 1.1137 1.1137 1.3986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.73724187
-Hartree energ DENC = -2921.50703741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11778705
PAW double counting = 5794.22322935 -5732.85575707
entropy T*S EENTRO = 0.02636468
eigenvalues EBANDS = -575.59681467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21983501 eV
energy without entropy = -90.24619969 energy(sigma->0) = -90.22862324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8848338E-02 (-0.4685109E-02)
number of electron 50.0000049 magnetization
augmentation part 2.0527607 magnetization
Broyden mixing:
rms(total) = 0.33284E-01 rms(broyden)= 0.33270E-01
rms(prec ) = 0.60337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5199
2.2068 2.2068 0.9212 1.1324 1.1324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.73724187
-Hartree energ DENC = -2930.20857253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47504518
PAW double counting = 5830.78996540 -5769.43645535
entropy T*S EENTRO = 0.02585525
eigenvalues EBANDS = -567.22921770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21098667 eV
energy without entropy = -90.23684192 energy(sigma->0) = -90.21960509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3857870E-02 (-0.6826991E-03)
number of electron 50.0000049 magnetization
augmentation part 2.0559301 magnetization
Broyden mixing:
rms(total) = 0.11786E-01 rms(broyden)= 0.11783E-01
rms(prec ) = 0.34722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5440
2.6690 2.2180 1.0394 1.0394 1.1489 1.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.73724187
-Hartree energ DENC = -2932.00216618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44469131
PAW double counting = 5778.01277856 -5716.62310736
entropy T*S EENTRO = 0.02576701
eigenvalues EBANDS = -565.44520095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21484454 eV
energy without entropy = -90.24061156 energy(sigma->0) = -90.22343355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3152960E-02 (-0.4534806E-03)
number of electron 50.0000049 magnetization
augmentation part 2.0574641 magnetization
Broyden mixing:
rms(total) = 0.11222E-01 rms(broyden)= 0.11217E-01
rms(prec ) = 0.23212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5941
2.9221 2.6795 1.2143 1.2143 0.9813 1.0734 1.0734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.73724187
-Hartree energ DENC = -2935.11527653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53344557
PAW double counting = 5775.69208013 -5714.29156728
entropy T*S EENTRO = 0.02611833
eigenvalues EBANDS = -562.43519079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21799750 eV
energy without entropy = -90.24411583 energy(sigma->0) = -90.22670361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.4388511E-02 (-0.1071454E-03)
number of electron 50.0000049 magnetization
augmentation part 2.0573522 magnetization
Broyden mixing:
rms(total) = 0.82900E-02 rms(broyden)= 0.82890E-02
rms(prec ) = 0.14538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7381
3.8969 2.3647 2.3647 0.9535 1.0754 1.0754 1.0870 1.0870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.73724187
-Hartree energ DENC = -2936.43423276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52073747
PAW double counting = 5755.36492282 -5693.95535086
entropy T*S EENTRO = 0.02588949
eigenvalues EBANDS = -561.11674525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22238602 eV
energy without entropy = -90.24827551 energy(sigma->0) = -90.23101585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3510813E-02 (-0.1923279E-03)
number of electron 50.0000049 magnetization
augmentation part 2.0548234 magnetization
Broyden mixing:
rms(total) = 0.75380E-02 rms(broyden)= 0.75332E-02
rms(prec ) = 0.10919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6283
4.1625 2.4232 2.3705 0.9500 1.0935 1.0935 1.0322 1.0322 0.4968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.73724187
-Hartree energ DENC = -2937.96271975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57180108
PAW double counting = 5774.06962711 -5712.66472102
entropy T*S EENTRO = 0.02607482
eigenvalues EBANDS = -559.63835213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22589683 eV
energy without entropy = -90.25197165 energy(sigma->0) = -90.23458844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.8793485E-03 (-0.2292311E-04)
number of electron 50.0000049 magnetization
augmentation part 2.0554807 magnetization
Broyden mixing:
rms(total) = 0.41601E-02 rms(broyden)= 0.41598E-02
rms(prec ) = 0.68603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7230
5.0264 2.5186 2.5186 1.0483 1.0483 1.1609 1.1609 0.9989 0.8747 0.8747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.73724187
-Hartree energ DENC = -2937.93103399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56354805
PAW double counting = 5770.44770506 -5709.04098076
entropy T*S EENTRO = 0.02602322
eigenvalues EBANDS = -559.66443083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22677618 eV
energy without entropy = -90.25279940 energy(sigma->0) = -90.23545058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.2169271E-02 (-0.5422452E-04)
number of electron 50.0000049 magnetization
augmentation part 2.0562802 magnetization
Broyden mixing:
rms(total) = 0.24283E-02 rms(broyden)= 0.24244E-02
rms(prec ) = 0.39753E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8074
5.9905 2.8503 2.3274 1.9032 0.9855 0.9855 1.0575 1.0575 0.9272 0.8985
0.8985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.73724187
-Hartree energ DENC = -2938.01668761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55605459
PAW double counting = 5767.81942909 -5706.41197611
entropy T*S EENTRO = 0.02597934
eigenvalues EBANDS = -559.57413780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22894545 eV
energy without entropy = -90.25492479 energy(sigma->0) = -90.23760523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1052995E-02 (-0.9869774E-05)
number of electron 50.0000049 magnetization
augmentation part 2.0564263 magnetization
Broyden mixing:
rms(total) = 0.24730E-02 rms(broyden)= 0.24728E-02
rms(prec ) = 0.33052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9005
6.5770 3.3031 2.4798 2.2616 1.0721 1.0721 1.1785 1.1785 1.0840 0.9218
0.8386 0.8386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.73724187
-Hartree energ DENC = -2937.99063609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54872991
PAW double counting = 5765.55515720 -5704.14730470
entropy T*S EENTRO = 0.02600894
eigenvalues EBANDS = -559.59434677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22999844 eV
energy without entropy = -90.25600739 energy(sigma->0) = -90.23866809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 711
total energy-change (2. order) :-0.5906037E-03 (-0.1373157E-04)
number of electron 50.0000049 magnetization
augmentation part 2.0563861 magnetization
Broyden mixing:
rms(total) = 0.98708E-03 rms(broyden)= 0.98575E-03
rms(prec ) = 0.13370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8427
6.7244 3.4432 2.5580 2.1420 1.4018 1.0721 1.0721 1.1188 1.1188 0.9266
0.8313 0.8313 0.7143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.73724187
-Hartree energ DENC = -2937.99143163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54688020
PAW double counting = 5767.86346667 -5706.45544541
entropy T*S EENTRO = 0.02601357
eigenvalues EBANDS = -559.59246551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23058905 eV
energy without entropy = -90.25660261 energy(sigma->0) = -90.23926024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1050727E-03 (-0.2950701E-05)
number of electron 50.0000049 magnetization
augmentation part 2.0561131 magnetization
Broyden mixing:
rms(total) = 0.10648E-02 rms(broyden)= 0.10643E-02
rms(prec ) = 0.13832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8756
7.1468 3.7179 2.5169 2.5169 1.5956 1.0489 1.0489 1.1054 1.1054 0.9983
0.9983 0.8770 0.7908 0.7908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.73724187
-Hartree energ DENC = -2938.01307441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54893542
PAW double counting = 5769.11747900 -5707.71008493
entropy T*S EENTRO = 0.02601567
eigenvalues EBANDS = -559.57235793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23069412 eV
energy without entropy = -90.25670979 energy(sigma->0) = -90.23936601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.9453117E-04 (-0.1090368E-05)
number of electron 50.0000049 magnetization
augmentation part 2.0560379 magnetization
Broyden mixing:
rms(total) = 0.67251E-03 rms(broyden)= 0.67241E-03
rms(prec ) = 0.86659E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9012
7.4335 4.3298 2.6103 2.2741 1.9571 1.0884 1.0884 1.1192 1.1192 0.9731
0.9731 0.9718 0.8818 0.8493 0.8493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.73724187
-Hartree energ DENC = -2937.99956290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54850215
PAW double counting = 5768.80124462 -5707.39383637
entropy T*S EENTRO = 0.02600957
eigenvalues EBANDS = -559.58553879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23078865 eV
energy without entropy = -90.25679822 energy(sigma->0) = -90.23945851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.3965075E-04 (-0.1274373E-05)
number of electron 50.0000049 magnetization
augmentation part 2.0561079 magnetization
Broyden mixing:
rms(total) = 0.29962E-03 rms(broyden)= 0.29901E-03
rms(prec ) = 0.39224E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8687
7.5491 4.3639 2.5945 2.1202 2.1202 1.1232 1.1232 1.0689 1.0689 1.1781
1.1781 1.0587 0.8322 0.8322 0.8439 0.8439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.73724187
-Hartree energ DENC = -2937.99319503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54843583
PAW double counting = 5768.51104966 -5707.10357874
entropy T*S EENTRO = 0.02600478
eigenvalues EBANDS = -559.59193787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23082830 eV
energy without entropy = -90.25683308 energy(sigma->0) = -90.23949656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2013906E-04 (-0.2398917E-06)
number of electron 50.0000049 magnetization
augmentation part 2.0561080 magnetization
Broyden mixing:
rms(total) = 0.16142E-03 rms(broyden)= 0.16138E-03
rms(prec ) = 0.21848E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9283
7.7269 4.8702 2.8845 2.5319 2.1635 1.1637 1.1637 1.4116 1.1662 1.1662
1.0923 1.0923 0.9216 0.9216 0.8900 0.8076 0.8076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.73724187
-Hartree energ DENC = -2937.99472032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54850847
PAW double counting = 5768.26834515 -5706.86099162
entropy T*S EENTRO = 0.02600990
eigenvalues EBANDS = -559.59039308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23084844 eV
energy without entropy = -90.25685834 energy(sigma->0) = -90.23951841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.1305881E-04 (-0.3332673E-06)
number of electron 50.0000049 magnetization
augmentation part 2.0561314 magnetization
Broyden mixing:
rms(total) = 0.20354E-03 rms(broyden)= 0.20343E-03
rms(prec ) = 0.25445E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8430
7.7268 4.8910 2.8978 2.5498 2.0889 1.3762 1.1366 1.1366 1.0974 1.0974
1.0780 1.0780 0.9160 0.9160 0.8087 0.8087 0.7854 0.7854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.73724187
-Hartree energ DENC = -2937.98906930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54816266
PAW double counting = 5767.93794095 -5706.53051869
entropy T*S EENTRO = 0.02601032
eigenvalues EBANDS = -559.59578051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23086150 eV
energy without entropy = -90.25687182 energy(sigma->0) = -90.23953161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1555845E-06 (-0.4038368E-07)
number of electron 50.0000049 magnetization
augmentation part 2.0561314 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.73724187
-Hartree energ DENC = -2937.98861276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54812661
PAW double counting = 5767.93499038 -5706.52752491
entropy T*S EENTRO = 0.02600860
eigenvalues EBANDS = -559.59624264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23086165 eV
energy without entropy = -90.25687026 energy(sigma->0) = -90.23953119
--------------------------------------------------------------------------------------------------------
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 -79.6799 2 -79.6287 3 -79.5268 4 -79.5545 5 -93.0667
6 -93.0878 7 -92.8717 8 -92.6541 9 -39.6103 10 -39.6304
11 -39.5925 12 -39.6088 13 -39.5258 14 -39.3548 15 -39.4558
16 -39.6071 17 -39.6104 18 -44.0120
E-fermi : -5.7020 XC(G=0): -2.6492 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1974 2.00000
2 -23.9503 2.00000
3 -23.5875 2.00000
4 -23.2645 2.00000
5 -14.0918 2.00000
6 -13.4229 2.00000
7 -12.6332 2.00000
8 -11.5088 2.00000
9 -10.4450 2.00000
10 -9.8441 2.00000
11 -9.3508 2.00000
12 -9.2543 2.00000
13 -8.8406 2.00000
14 -8.7487 2.00000
15 -8.3481 2.00000
16 -8.0918 2.00000
17 -7.8184 2.00000
18 -7.2315 2.00000
19 -7.1586 2.00000
20 -6.9886 2.00000
21 -6.7236 2.00000
22 -6.3458 2.00005
23 -6.1829 2.00352
24 -5.9093 2.05698
25 -5.8472 1.93731
26 -0.0483 0.00000
27 0.2141 0.00000
28 0.5167 0.00000
29 0.6406 0.00000
30 0.9647 0.00000
31 1.1645 0.00000
32 1.4133 0.00000
33 1.5220 0.00000
34 1.5964 0.00000
35 1.7837 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1979 2.00000
2 -23.9507 2.00000
3 -23.5881 2.00000
4 -23.2650 2.00000
5 -14.0920 2.00000
6 -13.4232 2.00000
7 -12.6336 2.00000
8 -11.5096 2.00000
9 -10.4438 2.00000
10 -9.8448 2.00000
11 -9.3540 2.00000
12 -9.2541 2.00000
13 -8.8404 2.00000
14 -8.7479 2.00000
15 -8.3485 2.00000
16 -8.0929 2.00000
17 -7.8192 2.00000
18 -7.2317 2.00000
19 -7.1595 2.00000
20 -6.9907 2.00000
21 -6.7241 2.00000
22 -6.3477 2.00005
23 -6.1838 2.00345
24 -5.9060 2.05410
25 -5.8524 1.95329
26 0.1440 0.00000
27 0.2782 0.00000
28 0.5017 0.00000
29 0.5749 0.00000
30 0.8579 0.00000
31 1.0291 0.00000
32 1.2807 0.00000
33 1.4268 0.00000
34 1.6136 0.00000
35 1.7191 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1978 2.00000
2 -23.9507 2.00000
3 -23.5880 2.00000
4 -23.2652 2.00000
5 -14.0915 2.00000
6 -13.4232 2.00000
7 -12.6352 2.00000
8 -11.5095 2.00000
9 -10.4402 2.00000
10 -9.8470 2.00000
11 -9.3536 2.00000
12 -9.2580 2.00000
13 -8.8402 2.00000
14 -8.7437 2.00000
15 -8.3497 2.00000
16 -8.0943 2.00000
17 -7.8216 2.00000
18 -7.2309 2.00000
19 -7.1590 2.00000
20 -6.9897 2.00000
21 -6.7238 2.00000
22 -6.3406 2.00006
23 -6.1882 2.00313
24 -5.9109 2.05828
25 -5.8442 1.92708
26 0.0136 0.00000
27 0.2698 0.00000
28 0.4728 0.00000
29 0.6960 0.00000
30 0.9336 0.00000
31 1.0581 0.00000
32 1.1598 0.00000
33 1.5721 0.00000
34 1.6746 0.00000
35 1.7582 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1979 2.00000
2 -23.9507 2.00000
3 -23.5880 2.00000
4 -23.2651 2.00000
5 -14.0920 2.00000
6 -13.4232 2.00000
7 -12.6336 2.00000
8 -11.5095 2.00000
9 -10.4449 2.00000
10 -9.8447 2.00000
11 -9.3512 2.00000
12 -9.2551 2.00000
13 -8.8409 2.00000
14 -8.7490 2.00000
15 -8.3479 2.00000
16 -8.0937 2.00000
17 -7.8187 2.00000
18 -7.2319 2.00000
19 -7.1596 2.00000
20 -6.9896 2.00000
21 -6.7242 2.00000
22 -6.3460 2.00005
23 -6.1838 2.00345
24 -5.9098 2.05741
25 -5.8486 1.94151
26 0.0146 0.00000
27 0.2337 0.00000
28 0.5495 0.00000
29 0.6971 0.00000
30 0.7486 0.00000
31 1.2738 0.00000
32 1.3363 0.00000
33 1.4314 0.00000
34 1.5765 0.00000
35 1.7070 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1977 2.00000
2 -23.9508 2.00000
3 -23.5880 2.00000
4 -23.2652 2.00000
5 -14.0915 2.00000
6 -13.4232 2.00000
7 -12.6351 2.00000
8 -11.5096 2.00000
9 -10.4388 2.00000
10 -9.8473 2.00000
11 -9.3563 2.00000
12 -9.2573 2.00000
13 -8.8396 2.00000
14 -8.7423 2.00000
15 -8.3496 2.00000
16 -8.0946 2.00000
17 -7.8217 2.00000
18 -7.2304 2.00000
19 -7.1591 2.00000
20 -6.9910 2.00000
21 -6.7236 2.00000
22 -6.3420 2.00006
23 -6.1884 2.00313
24 -5.9070 2.05502
25 -5.8482 1.94047
26 0.2029 0.00000
27 0.3140 0.00000
28 0.5319 0.00000
29 0.5948 0.00000
30 0.8042 0.00000
31 1.0575 0.00000
32 1.2062 0.00000
33 1.3594 0.00000
34 1.4594 0.00000
35 1.7205 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1978 2.00000
2 -23.9507 2.00000
3 -23.5880 2.00000
4 -23.2652 2.00000
5 -14.0915 2.00000
6 -13.4231 2.00000
7 -12.6352 2.00000
8 -11.5094 2.00000
9 -10.4398 2.00000
10 -9.8471 2.00000
11 -9.3535 2.00000
12 -9.2584 2.00000
13 -8.8400 2.00000
14 -8.7434 2.00000
15 -8.3490 2.00000
16 -8.0955 2.00000
17 -7.8214 2.00000
18 -7.2307 2.00000
19 -7.1588 2.00000
20 -6.9898 2.00000
21 -6.7235 2.00000
22 -6.3403 2.00006
23 -6.1887 2.00310
24 -5.9107 2.05812
25 -5.8449 1.92950
26 0.0373 0.00000
27 0.2909 0.00000
28 0.5478 0.00000
29 0.7017 0.00000
30 0.8944 0.00000
31 1.0014 0.00000
32 1.3209 0.00000
33 1.4531 0.00000
34 1.5306 0.00000
35 1.6261 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1979 2.00000
2 -23.9508 2.00000
3 -23.5879 2.00000
4 -23.2651 2.00000
5 -14.0920 2.00000
6 -13.4232 2.00000
7 -12.6337 2.00000
8 -11.5097 2.00000
9 -10.4434 2.00000
10 -9.8450 2.00000
11 -9.3538 2.00000
12 -9.2544 2.00000
13 -8.8402 2.00000
14 -8.7475 2.00000
15 -8.3480 2.00000
16 -8.0940 2.00000
17 -7.8190 2.00000
18 -7.2311 2.00000
19 -7.1597 2.00000
20 -6.9910 2.00000
21 -6.7238 2.00000
22 -6.3473 2.00005
23 -6.1838 2.00345
24 -5.9059 2.05402
25 -5.8529 1.95481
26 0.1391 0.00000
27 0.3196 0.00000
28 0.5546 0.00000
29 0.6917 0.00000
30 0.8611 0.00000
31 1.0000 0.00000
32 1.2437 0.00000
33 1.3733 0.00000
34 1.4882 0.00000
35 1.6460 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1974 2.00000
2 -23.9503 2.00000
3 -23.5876 2.00000
4 -23.2647 2.00000
5 -14.0913 2.00000
6 -13.4229 2.00000
7 -12.6349 2.00000
8 -11.5092 2.00000
9 -10.4382 2.00000
10 -9.8472 2.00000
11 -9.3559 2.00000
12 -9.2573 2.00000
13 -8.8390 2.00000
14 -8.7417 2.00000
15 -8.3486 2.00000
16 -8.0954 2.00000
17 -7.8212 2.00000
18 -7.2293 2.00000
19 -7.1583 2.00000
20 -6.9906 2.00000
21 -6.7227 2.00000
22 -6.3412 2.00006
23 -6.1883 2.00313
24 -5.9063 2.05440
25 -5.8484 1.94094
26 0.1913 0.00000
27 0.3389 0.00000
28 0.5764 0.00000
29 0.6280 0.00000
30 0.8772 0.00000
31 1.1100 0.00000
32 1.2135 0.00000
33 1.3450 0.00000
34 1.4662 0.00000
35 1.6289 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.679 -16.760 -0.039 -0.019 0.007 0.049 0.025 -0.008
-16.760 20.565 0.049 0.025 -0.009 -0.062 -0.031 0.011
-0.039 0.049 -10.254 0.019 -0.050 12.667 -0.026 0.066
-0.019 0.025 0.019 -10.248 0.060 -0.026 12.659 -0.080
0.007 -0.009 -0.050 0.060 -10.336 0.066 -0.080 12.777
0.049 -0.062 12.667 -0.026 0.066 -15.567 0.035 -0.089
0.025 -0.031 -0.026 12.659 -0.080 0.035 -15.556 0.107
-0.008 0.011 0.066 -0.080 12.777 -0.089 0.107 -15.714
total augmentation occupancy for first ion, spin component: 1
3.017 0.576 0.135 0.067 -0.024 0.054 0.027 -0.010
0.576 0.140 0.126 0.063 -0.022 0.024 0.012 -0.004
0.135 0.126 2.285 -0.041 0.100 0.291 -0.027 0.068
0.067 0.063 -0.041 2.283 -0.120 -0.027 0.284 -0.082
-0.024 -0.022 0.100 -0.120 2.457 0.068 -0.082 0.404
0.054 0.024 0.291 -0.027 0.068 0.042 -0.008 0.019
0.027 0.012 -0.027 0.284 -0.082 -0.008 0.041 -0.023
-0.010 -0.004 0.068 -0.082 0.404 0.019 -0.023 0.075
------------------------ 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 102.23743 1093.06444 -230.56674 -29.41792 -149.82843 -640.74954
Hartree 859.03946 1492.91376 586.03584 -15.54607 -84.28219 -468.38055
E(xc) -204.41709 -203.51106 -204.56975 -0.09274 -0.22782 -0.35370
Local -1549.27104 -3131.41913 -947.09932 37.16540 222.55472 1099.63061
n-local 15.33611 15.63818 16.87899 -0.34578 -0.29418 0.49915
augment 7.95120 6.28699 7.91547 0.60227 0.62753 0.19471
Kinetic 758.87136 716.60539 761.68668 8.21924 10.69258 8.40544
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7195129 -2.8883823 -2.1857893 0.5843830 -0.7577962 -0.7538871
in kB -4.3571419 -4.6277007 -3.5020220 0.9362852 -1.2141239 -1.2078608
external PRESSURE = -4.1622882 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
-----------------------------------------------------------------------------------------------
-.486E+02 0.177E+03 0.659E+02 0.513E+02 -.193E+03 -.739E+02 -.267E+01 0.160E+02 0.796E+01 0.202E-03 -.776E-03 -.162E-03
-.514E+02 -.508E+02 0.102E+03 0.368E+02 0.487E+02 -.106E+03 0.147E+02 0.199E+01 0.351E+01 0.134E-03 0.212E-03 -.458E-04
0.642E+02 0.823E+02 -.166E+03 -.599E+02 -.886E+02 0.181E+03 -.435E+01 0.591E+01 -.153E+02 -.297E-03 -.165E-03 0.392E-03
0.510E+02 -.133E+03 0.349E+02 -.217E+02 0.118E+03 -.464E+02 -.292E+02 0.154E+02 0.112E+02 -.130E-03 0.265E-03 0.343E-03
0.982E+02 0.149E+03 -.712E+00 -.100E+03 -.152E+03 0.225E+00 0.219E+01 0.303E+01 0.688E+00 -.493E-03 0.604E-04 0.538E-03
-.162E+03 0.635E+02 0.391E+02 0.166E+03 -.645E+02 -.398E+02 -.381E+01 0.104E+01 0.607E+00 0.324E-03 0.405E-03 -.247E-03
0.938E+02 -.693E+02 -.155E+03 -.946E+02 0.714E+02 0.157E+03 0.941E+00 -.227E+01 -.158E+01 -.339E-04 -.528E-03 0.228E-03
-.547E+02 -.146E+03 0.495E+02 0.557E+02 0.150E+03 -.502E+02 -.146E+01 -.368E+01 0.801E+00 -.734E-05 -.111E-03 0.113E-04
0.493E+01 0.443E+02 -.253E+02 -.467E+01 -.470E+02 0.270E+02 -.263E+00 0.267E+01 -.172E+01 -.421E-04 -.673E-04 0.109E-04
0.420E+02 0.192E+02 0.297E+02 -.444E+02 -.194E+02 -.318E+02 0.233E+01 0.227E+00 0.213E+01 -.556E-04 -.517E-04 0.354E-05
-.301E+02 0.220E+02 0.404E+02 0.313E+02 -.233E+02 -.431E+02 -.127E+01 0.118E+01 0.267E+01 0.659E-04 -.745E-04 -.276E-04
-.444E+02 0.741E+01 -.271E+02 0.464E+02 -.735E+01 0.294E+02 -.214E+01 0.285E-01 -.224E+01 0.755E-04 -.311E-04 -.968E-05
0.471E+02 -.895E+01 -.212E+02 -.501E+02 0.915E+01 0.218E+02 0.307E+01 -.201E+00 -.584E+00 -.162E-04 -.222E-04 0.202E-04
-.145E+02 -.200E+02 -.467E+02 0.162E+02 0.210E+02 0.492E+02 -.185E+01 -.950E+00 -.242E+01 -.189E-04 0.500E-05 0.116E-04
0.177E+02 -.366E+02 0.127E+02 -.199E+02 0.378E+02 -.125E+02 0.254E+01 -.145E+01 -.383E+00 0.363E-04 0.976E-04 0.868E-05
-.181E+02 -.201E+02 0.387E+02 0.193E+02 0.207E+02 -.417E+02 -.105E+01 -.670E+00 0.288E+01 0.148E-04 0.729E-04 0.121E-04
-.316E+02 -.264E+02 -.204E+02 0.336E+02 0.274E+02 0.226E+02 -.189E+01 -.109E+01 -.220E+01 -.448E-04 0.524E-04 -.446E-04
0.574E+02 -.840E+02 0.391E+02 -.615E+02 0.905E+02 -.426E+02 0.398E+01 -.652E+01 0.356E+01 -.117E-03 0.242E-03 -.613E-04
-----------------------------------------------------------------------------------------------
0.203E+02 -.307E+02 -.958E+01 0.284E-13 0.000E+00 -.497E-13 -.203E+02 0.307E+02 0.957E+01 -.404E-03 -.415E-03 0.980E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64904 2.47943 4.87202 0.099526 0.120003 -0.019368
5.36471 4.97369 4.12203 0.083501 -0.119169 0.006771
3.01240 3.53785 6.77813 -0.044336 -0.420165 -0.114127
2.99677 5.91434 5.70961 0.019514 0.223942 -0.267171
3.25721 2.30183 5.72163 -0.022492 0.133082 0.202447
5.88828 3.45540 4.42834 0.151256 0.000748 -0.030823
2.58042 5.09461 7.06234 0.043156 -0.152151 0.200292
5.55803 6.59934 3.98489 -0.467828 0.348662 0.159422
3.37524 1.05365 6.51881 -0.006759 -0.016763 0.025055
2.15562 2.20007 4.72862 -0.107367 0.056350 0.007871
6.48016 2.90157 3.18235 -0.039333 -0.055058 -0.041757
6.91699 3.45501 5.51695 -0.109209 0.090615 -0.014845
1.11886 5.19672 7.33920 0.006388 -0.000251 0.031260
3.42486 5.54296 8.19992 -0.108583 0.026110 0.077116
4.25018 7.33734 4.16048 0.367439 -0.197746 -0.203481
6.06740 6.91060 2.62675 0.156272 0.006962 -0.122411
6.48528 7.11068 5.03454 0.106833 -0.041976 -0.011658
2.51941 6.66011 5.32396 -0.127976 -0.003194 0.115407
-----------------------------------------------------------------------------------
total drift: 0.021013 -0.008169 -0.004603
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2308616549 eV
energy without entropy= -90.2568702588 energy(sigma->0) = -90.23953119
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.977 0.005 4.217
2 1.232 2.981 0.005 4.217
3 1.234 2.979 0.005 4.217
4 1.241 2.969 0.010 4.220
5 0.670 0.955 0.308 1.933
6 0.668 0.957 0.312 1.938
7 0.674 0.967 0.310 1.951
8 0.685 0.974 0.205 1.864
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 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 0.150 0.001 0.000 0.150
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.77 1.16 26.09
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 162.155
User time (sec): 161.231
System time (sec): 0.924
Elapsed time (sec): 162.280
Maximum memory used (kb): 892476.
Average memory used (kb): N/A
Minor page faults: 185878
Major page faults: 0
Voluntary context switches: 2747