./iterations/neb0_image06_iter37_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 2024.09.29 22:11:32
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 0.469 0.226 0.482- 6 1.63 5 1.64
2 0.540 0.470 0.401- 6 1.64 8 1.65
3 0.333 0.364 0.665- 5 1.61 7 1.64
4 0.365 0.598 0.556- 7 1.67 8 1.72
5 0.332 0.232 0.572- 9 1.48 10 1.48 3 1.61 1 1.64
6 0.596 0.320 0.440- 12 1.48 11 1.48 1 1.63 2 1.64
7 0.292 0.521 0.685- 14 1.48 13 1.49 3 1.64 4 1.67
8 0.496 0.621 0.446- 17 1.49 16 1.54 2 1.65 4 1.72
9 0.329 0.113 0.659- 5 1.48
10 0.216 0.235 0.480- 5 1.48
11 0.663 0.250 0.328- 6 1.48
12 0.692 0.332 0.552- 6 1.48
13 0.144 0.526 0.697- 7 1.49
14 0.341 0.562 0.818- 7 1.48
15 0.356 0.791 0.422-
16 0.517 0.683 0.307- 8 1.54
17 0.595 0.684 0.538- 8 1.49
18 0.334 0.744 0.484-
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)
0.469305560 0.225993040 0.481982580
0.539812980 0.469533880 0.400865650
0.333053850 0.363708910 0.664868620
0.364631080 0.598261270 0.556045250
0.332280120 0.232236910 0.571830950
0.595671390 0.320004750 0.439817470
0.291947260 0.520739530 0.684626550
0.495521900 0.621320240 0.446394560
0.329310920 0.113081990 0.658934670
0.216108970 0.235303180 0.479769430
0.663295200 0.249663780 0.328235170
0.691563000 0.332310090 0.552177180
0.143646290 0.525666030 0.696961820
0.341303810 0.562013790 0.817677110
0.356197190 0.791161930 0.421694840
0.517471980 0.682811700 0.307328280
0.594911660 0.684404310 0.537949070
0.334052980 0.744302610 0.483898770
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)
0.46930556 0.22599304 0.48198258
0.53981298 0.46953388 0.40086565
0.33305385 0.36370891 0.66486862
0.36463108 0.59826127 0.55604525
0.33228012 0.23223691 0.57183095
0.59567139 0.32000475 0.43981747
0.29194726 0.52073953 0.68462655
0.49552190 0.62132024 0.44639456
0.32931092 0.11308199 0.65893467
0.21610897 0.23530318 0.47976943
0.66329520 0.24966378 0.32823517
0.69156300 0.33231009 0.55217718
0.14364629 0.52566603 0.69696182
0.34130381 0.56201379 0.81767711
0.35619719 0.79116193 0.42169484
0.51747198 0.68281170 0.30732828
0.59491166 0.68440431 0.53794907
0.33405298 0.74430261 0.48389877
position of ions in cartesian coordinates (Angst):
4.69305560 2.25993040 4.81982580
5.39812980 4.69533880 4.00865650
3.33053850 3.63708910 6.64868620
3.64631080 5.98261270 5.56045250
3.32280120 2.32236910 5.71830950
5.95671390 3.20004750 4.39817470
2.91947260 5.20739530 6.84626550
4.95521900 6.21320240 4.46394560
3.29310920 1.13081990 6.58934670
2.16108970 2.35303180 4.79769430
6.63295200 2.49663780 3.28235170
6.91563000 3.32310090 5.52177180
1.43646290 5.25666030 6.96961820
3.41303810 5.62013790 8.17677110
3.56197190 7.91161930 4.21694840
5.17471980 6.82811700 3.07328280
5.94911660 6.84404310 5.37949070
3.34052980 7.44302610 4.83898770
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4062 (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) : 0.3749401E+03 (-0.1431510E+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 = 1150.65865725
-Hartree energ DENC = -2940.74626032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.61569328
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00288497
eigenvalues EBANDS = -268.30996740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.94005583 eV
energy without entropy = 374.94294080 energy(sigma->0) = 374.94101749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3704558E+03 (-0.3574299E+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 = 1150.65865725
-Hartree energ DENC = -2940.74626032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.61569328
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00777955
eigenvalues EBANDS = -638.77642241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.48426534 eV
energy without entropy = 4.47648579 energy(sigma->0) = 4.48167215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9986115E+02 (-0.9952518E+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 = 1150.65865725
-Hartree energ DENC = -2940.74626032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.61569328
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01453060
eigenvalues EBANDS = -738.64432542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.37688662 eV
energy without entropy = -95.39141722 energy(sigma->0) = -95.38173015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4386975E+01 (-0.4375027E+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 = 1150.65865725
-Hartree energ DENC = -2940.74626032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.61569328
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01464852
eigenvalues EBANDS = -743.03141856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.76386184 eV
energy without entropy = -99.77851036 energy(sigma->0) = -99.76874468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8713323E-01 (-0.8710798E-01)
number of electron 50.0000031 magnetization
augmentation part 2.7052341 magnetization
Broyden mixing:
rms(total) = 0.22630E+01 rms(broyden)= 0.22621E+01
rms(prec ) = 0.27675E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.65865725
-Hartree energ DENC = -2940.74626032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.61569328
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01444550
eigenvalues EBANDS = -743.11834877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.85099507 eV
energy without entropy = -99.86544057 energy(sigma->0) = -99.85581024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.8665876E+01 (-0.3067614E+01)
number of electron 50.0000025 magnetization
augmentation part 2.1377690 magnetization
Broyden mixing:
rms(total) = 0.11759E+01 rms(broyden)= 0.11755E+01
rms(prec ) = 0.13089E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
1.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.65865725
-Hartree energ DENC = -3043.29599929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.31998026
PAW double counting = 3144.08069106 -3082.46252857
entropy T*S EENTRO = 0.01819750
eigenvalues EBANDS = -637.13926879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18511938 eV
energy without entropy = -91.20331688 energy(sigma->0) = -91.19118522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8597007E+00 (-0.1686828E+00)
number of electron 50.0000025 magnetization
augmentation part 2.0489003 magnetization
Broyden mixing:
rms(total) = 0.47841E+00 rms(broyden)= 0.47834E+00
rms(prec ) = 0.58376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2718
1.1125 1.4311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.65865725
-Hartree energ DENC = -3070.20213995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.43706510
PAW double counting = 4830.05103611 -4768.55845685
entropy T*S EENTRO = 0.02290474
eigenvalues EBANDS = -611.36963628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32541868 eV
energy without entropy = -90.34832342 energy(sigma->0) = -90.33305359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3798935E+00 (-0.5419032E-01)
number of electron 50.0000026 magnetization
augmentation part 2.0670907 magnetization
Broyden mixing:
rms(total) = 0.16740E+00 rms(broyden)= 0.16738E+00
rms(prec ) = 0.22884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4596
2.1544 1.1122 1.1122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.65865725
-Hartree energ DENC = -3086.26479895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.69538896
PAW double counting = 5576.32919819 -5514.84266254
entropy T*S EENTRO = 0.02282817
eigenvalues EBANDS = -596.17928745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94552519 eV
energy without entropy = -89.96835336 energy(sigma->0) = -89.95313458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8982324E-01 (-0.1272419E-01)
number of electron 50.0000026 magnetization
augmentation part 2.0698776 magnetization
Broyden mixing:
rms(total) = 0.44943E-01 rms(broyden)= 0.44923E-01
rms(prec ) = 0.89568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5114
2.3810 1.0952 1.0952 1.4742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.65865725
-Hartree energ DENC = -3102.34832461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66712562
PAW double counting = 5861.11039852 -5799.67518491
entropy T*S EENTRO = 0.02219572
eigenvalues EBANDS = -580.92572073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.85570194 eV
energy without entropy = -89.87789766 energy(sigma->0) = -89.86310052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1028499E-01 (-0.3538652E-02)
number of electron 50.0000025 magnetization
augmentation part 2.0619289 magnetization
Broyden mixing:
rms(total) = 0.30397E-01 rms(broyden)= 0.30386E-01
rms(prec ) = 0.58313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6092
2.3564 2.3564 0.9699 1.1817 1.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.65865725
-Hartree energ DENC = -3110.70044962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00516856
PAW double counting = 5889.01110612 -5827.58977291
entropy T*S EENTRO = 0.02289095
eigenvalues EBANDS = -572.88816850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.84541696 eV
energy without entropy = -89.86830791 energy(sigma->0) = -89.85304727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.5556873E-02 (-0.2147001E-02)
number of electron 50.0000026 magnetization
augmentation part 2.0718905 magnetization
Broyden mixing:
rms(total) = 0.27582E-01 rms(broyden)= 0.27563E-01
rms(prec ) = 0.43413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
2.3969 2.3969 1.1403 1.1403 0.9093 0.9093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.65865725
-Hartree energ DENC = -3113.50919176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96336736
PAW double counting = 5803.19846381 -5741.73181185
entropy T*S EENTRO = 0.02442976
eigenvalues EBANDS = -570.09003960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.85097383 eV
energy without entropy = -89.87540359 energy(sigma->0) = -89.85911708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.6425975E-03 (-0.5479912E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0670165 magnetization
Broyden mixing:
rms(total) = 0.17759E-01 rms(broyden)= 0.17755E-01
rms(prec ) = 0.30843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4875
2.6276 2.6276 1.1670 1.1670 0.9429 0.9402 0.9402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.65865725
-Hartree energ DENC = -3115.48680038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05365129
PAW double counting = 5830.49773816 -5769.04134607
entropy T*S EENTRO = 0.02422155
eigenvalues EBANDS = -568.19160424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.85033123 eV
energy without entropy = -89.87455279 energy(sigma->0) = -89.85840508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 643
total energy-change (2. order) :-0.3025162E-02 (-0.6159977E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0658794 magnetization
Broyden mixing:
rms(total) = 0.11299E-01 rms(broyden)= 0.11284E-01
rms(prec ) = 0.19410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5924
3.2368 2.2281 2.2281 1.1384 1.1384 0.9324 0.9187 0.9187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.65865725
-Hartree energ DENC = -3116.97462257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06222779
PAW double counting = 5814.03327813 -5752.56233648
entropy T*S EENTRO = 0.02390650
eigenvalues EBANDS = -566.72961821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.85335639 eV
energy without entropy = -89.87726289 energy(sigma->0) = -89.86132523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3377361E-02 (-0.1516089E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0648521 magnetization
Broyden mixing:
rms(total) = 0.96727E-02 rms(broyden)= 0.96717E-02
rms(prec ) = 0.13949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6583
4.0832 2.6548 2.1139 1.1408 1.1408 0.9723 0.9723 0.9233 0.9233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.65865725
-Hartree energ DENC = -3118.81766649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11509893
PAW double counting = 5831.72418505 -5770.25257678
entropy T*S EENTRO = 0.02402495
eigenvalues EBANDS = -564.94360787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.85673375 eV
energy without entropy = -89.88075871 energy(sigma->0) = -89.86474207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2539280E-02 (-0.6153517E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0638419 magnetization
Broyden mixing:
rms(total) = 0.46299E-02 rms(broyden)= 0.46273E-02
rms(prec ) = 0.72409E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7489
5.0759 2.6140 2.1662 1.4626 0.9832 0.9832 1.1039 1.1039 0.9979 0.9979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.65865725
-Hartree energ DENC = -3119.38461600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11559747
PAW double counting = 5828.64496327 -5767.17648646
entropy T*S EENTRO = 0.02429109
eigenvalues EBANDS = -564.37683085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.85927303 eV
energy without entropy = -89.88356412 energy(sigma->0) = -89.86737006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.2521586E-02 (-0.7566120E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0645364 magnetization
Broyden mixing:
rms(total) = 0.35327E-02 rms(broyden)= 0.35288E-02
rms(prec ) = 0.49203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7817
5.8571 2.7159 2.3536 1.5838 0.9979 0.9979 0.9206 1.0352 1.0352 1.0509
1.0509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.65865725
-Hartree energ DENC = -3119.53906482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11041331
PAW double counting = 5827.89129260 -5766.42457843
entropy T*S EENTRO = 0.02449973
eigenvalues EBANDS = -564.21816546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.86179462 eV
energy without entropy = -89.88629435 energy(sigma->0) = -89.86996120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.7419562E-03 (-0.5927364E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0644249 magnetization
Broyden mixing:
rms(total) = 0.26207E-02 rms(broyden)= 0.26206E-02
rms(prec ) = 0.35117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8290
6.4052 2.8585 2.2939 1.9585 1.0253 1.0253 1.1354 1.1354 1.1465 1.1465
0.9183 0.8992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.65865725
-Hartree energ DENC = -3119.56447201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10897861
PAW double counting = 5827.28970314 -5765.82322388
entropy T*S EENTRO = 0.02441748
eigenvalues EBANDS = -564.19174837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.86253658 eV
energy without entropy = -89.88695406 energy(sigma->0) = -89.87067574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 643
total energy-change (2. order) :-0.7322523E-03 (-0.1498750E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0647560 magnetization
Broyden mixing:
rms(total) = 0.11014E-02 rms(broyden)= 0.10998E-02
rms(prec ) = 0.15347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8423
6.8228 3.1517 2.5806 1.9208 1.0399 1.0399 1.0751 1.0751 1.2311 0.9251
0.9624 1.0625 1.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.65865725
-Hartree energ DENC = -3119.47239542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10240817
PAW double counting = 5825.48256025 -5764.01507872
entropy T*S EENTRO = 0.02434159
eigenvalues EBANDS = -564.27891315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.86326883 eV
energy without entropy = -89.88761042 energy(sigma->0) = -89.87138269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2041370E-03 (-0.1272422E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0646777 magnetization
Broyden mixing:
rms(total) = 0.67699E-03 rms(broyden)= 0.67684E-03
rms(prec ) = 0.92098E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9348
7.4560 3.7273 2.6080 2.1698 1.5976 1.2376 1.2376 1.0165 1.0165 1.1178
1.1178 0.9627 0.9109 0.9109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.65865725
-Hartree energ DENC = -3119.50514719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10398433
PAW double counting = 5826.77260890 -5765.30550019
entropy T*S EENTRO = 0.02439468
eigenvalues EBANDS = -564.24762194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.86347297 eV
energy without entropy = -89.88786765 energy(sigma->0) = -89.87160453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 531
total energy-change (2. order) :-0.1458641E-03 (-0.2760952E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0645405 magnetization
Broyden mixing:
rms(total) = 0.49017E-03 rms(broyden)= 0.48956E-03
rms(prec ) = 0.65588E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8691
7.5058 4.0025 2.6206 2.1851 1.6267 1.0710 1.0710 0.9865 0.9865 1.0597
1.0597 0.9440 0.8728 1.0220 1.0220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.65865725
-Hartree energ DENC = -3119.49320425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10316067
PAW double counting = 5827.06482489 -5765.59747794
entropy T*S EENTRO = 0.02445026
eigenvalues EBANDS = -564.25918090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.86361883 eV
energy without entropy = -89.88806909 energy(sigma->0) = -89.87176892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1748951E-04 (-0.1887764E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0645699 magnetization
Broyden mixing:
rms(total) = 0.31145E-03 rms(broyden)= 0.31143E-03
rms(prec ) = 0.42218E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9016
7.7137 4.0966 2.4858 2.4421 1.2911 1.2911 1.0090 1.0090 1.3195 1.3195
1.3168 1.1798 1.1798 0.9351 0.9185 0.9185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.65865725
-Hartree energ DENC = -3119.48018083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10253326
PAW double counting = 5826.93597695 -5765.46845511
entropy T*S EENTRO = 0.02442204
eigenvalues EBANDS = -564.27174107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.86363632 eV
energy without entropy = -89.88805836 energy(sigma->0) = -89.87177700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 419
total energy-change (2. order) :-0.3770549E-04 (-0.8690082E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0646342 magnetization
Broyden mixing:
rms(total) = 0.38301E-03 rms(broyden)= 0.38266E-03
rms(prec ) = 0.48758E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9446
7.8645 4.8170 2.9287 2.4381 1.9877 1.5614 1.1308 1.1308 1.0057 1.0057
1.1408 1.1408 1.0463 1.0463 0.9478 0.9327 0.9327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.65865725
-Hartree energ DENC = -3119.46894501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10201779
PAW double counting = 5826.80611067 -5765.33837435
entropy T*S EENTRO = 0.02438196
eigenvalues EBANDS = -564.28267353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.86367403 eV
energy without entropy = -89.88805599 energy(sigma->0) = -89.87180135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.1733513E-04 (-0.2557549E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0646175 magnetization
Broyden mixing:
rms(total) = 0.28551E-03 rms(broyden)= 0.28549E-03
rms(prec ) = 0.35806E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9075
7.9195 4.8907 2.8901 2.5881 2.0361 1.6614 1.0573 1.0573 1.0134 1.0134
1.1758 1.1758 1.1004 1.1004 0.9188 0.9188 0.9233 0.8951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.65865725
-Hartree energ DENC = -3119.47595027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10256051
PAW double counting = 5827.09907387 -5765.63143062
entropy T*S EENTRO = 0.02440393
eigenvalues EBANDS = -564.27615723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.86369136 eV
energy without entropy = -89.88809529 energy(sigma->0) = -89.87182601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2121058E-05 (-0.1149332E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0646175 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.65865725
-Hartree energ DENC = -3119.47687849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10257185
PAW double counting = 5827.07494725 -5765.60733027
entropy T*S EENTRO = 0.02441853
eigenvalues EBANDS = -564.27523079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.86369348 eV
energy without entropy = -89.88811201 energy(sigma->0) = -89.87183299
--------------------------------------------------------------------------------------------------------
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 -79.5309 2 -79.6113 3 -79.6182 4 -79.7177 5 -92.8790
6 -93.0014 7 -93.2762 8 -93.5507 9 -39.4718 10 -39.4740
11 -39.6731 12 -39.5914 13 -39.8536 14 -39.7700 15 -40.3126
16 -39.6711 17 -39.5801 18 -41.0352
E-fermi : -5.6326 XC(G=0): -2.5741 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3013 2.00000
2 -23.7471 2.00000
3 -23.6921 2.00000
4 -23.1266 2.00000
5 -14.3812 2.00000
6 -13.0963 2.00000
7 -13.0858 2.00000
8 -11.2563 2.00000
9 -10.6618 2.00000
10 -10.0906 2.00000
11 -9.5735 2.00000
12 -9.2982 2.00000
13 -9.1877 2.00000
14 -8.9328 2.00000
15 -8.4148 2.00000
16 -8.3790 2.00000
17 -7.9886 2.00000
18 -7.3976 2.00000
19 -7.3824 2.00000
20 -7.0698 2.00000
21 -6.8311 2.00000
22 -6.3671 2.00000
23 -6.1574 2.00131
24 -5.9204 2.06053
25 -5.7791 1.94142
26 -0.2272 0.00000
27 0.1585 0.00000
28 0.3991 0.00000
29 0.6893 0.00000
30 0.7233 0.00000
31 1.1398 0.00000
32 1.4091 0.00000
33 1.5652 0.00000
34 1.5957 0.00000
35 1.7075 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3017 2.00000
2 -23.7476 2.00000
3 -23.6926 2.00000
4 -23.1272 2.00000
5 -14.3814 2.00000
6 -13.0968 2.00000
7 -13.0860 2.00000
8 -11.2569 2.00000
9 -10.6619 2.00000
10 -10.0899 2.00000
11 -9.5750 2.00000
12 -9.2985 2.00000
13 -9.1885 2.00000
14 -8.9329 2.00000
15 -8.4149 2.00000
16 -8.3802 2.00000
17 -7.9890 2.00000
18 -7.3982 2.00000
19 -7.3834 2.00000
20 -7.0713 2.00000
21 -6.8326 2.00000
22 -6.3677 2.00000
23 -6.1552 2.00138
24 -5.9216 2.06007
25 -5.7837 1.95532
26 -0.1775 0.00000
27 0.2688 0.00000
28 0.4351 0.00000
29 0.6101 0.00000
30 0.6741 0.00000
31 1.0544 0.00000
32 1.2326 0.00000
33 1.5454 0.00000
34 1.5887 0.00000
35 1.7327 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3016 2.00000
2 -23.7476 2.00000
3 -23.6928 2.00000
4 -23.1271 2.00000
5 -14.3803 2.00000
6 -13.1000 2.00000
7 -13.0862 2.00000
8 -11.2499 2.00000
9 -10.6579 2.00000
10 -10.0998 2.00000
11 -9.5798 2.00000
12 -9.2964 2.00000
13 -9.1970 2.00000
14 -8.9343 2.00000
15 -8.4141 2.00000
16 -8.3604 2.00000
17 -7.9985 2.00000
18 -7.3874 2.00000
19 -7.3767 2.00000
20 -7.0715 2.00000
21 -6.8315 2.00000
22 -6.3771 2.00000
23 -6.1549 2.00139
24 -5.9399 2.05200
25 -5.7744 1.92572
26 -0.1419 0.00000
27 0.2035 0.00000
28 0.3637 0.00000
29 0.6351 0.00000
30 0.9969 0.00000
31 1.1020 0.00000
32 1.2280 0.00000
33 1.3532 0.00000
34 1.5569 0.00000
35 1.6864 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3016 2.00000
2 -23.7477 2.00000
3 -23.6927 2.00000
4 -23.1270 2.00000
5 -14.3814 2.00000
6 -13.0966 2.00000
7 -13.0860 2.00000
8 -11.2568 2.00000
9 -10.6621 2.00000
10 -10.0909 2.00000
11 -9.5738 2.00000
12 -9.2996 2.00000
13 -9.1883 2.00000
14 -8.9332 2.00000
15 -8.4143 2.00000
16 -8.3794 2.00000
17 -7.9901 2.00000
18 -7.3983 2.00000
19 -7.3834 2.00000
20 -7.0708 2.00000
21 -6.8299 2.00000
22 -6.3681 2.00000
23 -6.1596 2.00124
24 -5.9208 2.06039
25 -5.7811 1.94750
26 -0.1758 0.00000
27 0.2173 0.00000
28 0.4229 0.00000
29 0.6115 0.00000
30 0.8027 0.00000
31 0.8943 0.00000
32 1.3480 0.00000
33 1.4609 0.00000
34 1.6792 0.00000
35 1.7769 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3016 2.00000
2 -23.7476 2.00000
3 -23.6927 2.00000
4 -23.1270 2.00000
5 -14.3803 2.00000
6 -13.1003 2.00000
7 -13.0862 2.00000
8 -11.2500 2.00000
9 -10.6573 2.00000
10 -10.0988 2.00000
11 -9.5811 2.00000
12 -9.2963 2.00000
13 -9.1971 2.00000
14 -8.9340 2.00000
15 -8.4138 2.00000
16 -8.3609 2.00000
17 -7.9984 2.00000
18 -7.3874 2.00000
19 -7.3766 2.00000
20 -7.0723 2.00000
21 -6.8323 2.00000
22 -6.3766 2.00000
23 -6.1521 2.00148
24 -5.9400 2.05197
25 -5.7784 1.93898
26 -0.1028 0.00000
27 0.3226 0.00000
28 0.4326 0.00000
29 0.6442 0.00000
30 0.8497 0.00000
31 0.9431 0.00000
32 1.2313 0.00000
33 1.3754 0.00000
34 1.4788 0.00000
35 1.6021 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3015 2.00000
2 -23.7476 2.00000
3 -23.6928 2.00000
4 -23.1270 2.00000
5 -14.3804 2.00000
6 -13.1000 2.00000
7 -13.0861 2.00000
8 -11.2499 2.00000
9 -10.6576 2.00000
10 -10.0998 2.00000
11 -9.5797 2.00000
12 -9.2974 2.00000
13 -9.1969 2.00000
14 -8.9344 2.00000
15 -8.4128 2.00000
16 -8.3603 2.00000
17 -7.9994 2.00000
18 -7.3872 2.00000
19 -7.3769 2.00000
20 -7.0716 2.00000
21 -6.8295 2.00000
22 -6.3769 2.00000
23 -6.1565 2.00134
24 -5.9394 2.05223
25 -5.7756 1.93006
26 -0.1212 0.00000
27 0.2394 0.00000
28 0.4892 0.00000
29 0.6526 0.00000
30 0.9193 0.00000
31 0.9960 0.00000
32 1.1179 0.00000
33 1.3851 0.00000
34 1.4991 0.00000
35 1.6013 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3017 2.00000
2 -23.7476 2.00000
3 -23.6926 2.00000
4 -23.1270 2.00000
5 -14.3814 2.00000
6 -13.0967 2.00000
7 -13.0860 2.00000
8 -11.2569 2.00000
9 -10.6615 2.00000
10 -10.0898 2.00000
11 -9.5749 2.00000
12 -9.2994 2.00000
13 -9.1886 2.00000
14 -8.9327 2.00000
15 -8.4138 2.00000
16 -8.3800 2.00000
17 -7.9901 2.00000
18 -7.3983 2.00000
19 -7.3834 2.00000
20 -7.0712 2.00000
21 -6.8309 2.00000
22 -6.3678 2.00000
23 -6.1568 2.00133
24 -5.9209 2.06035
25 -5.7850 1.95931
26 -0.1738 0.00000
27 0.3087 0.00000
28 0.5038 0.00000
29 0.6245 0.00000
30 0.8010 0.00000
31 0.9550 0.00000
32 1.2588 0.00000
33 1.4129 0.00000
34 1.4841 0.00000
35 1.6385 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3011 2.00000
2 -23.7473 2.00000
3 -23.6924 2.00000
4 -23.1266 2.00000
5 -14.3801 2.00000
6 -13.1000 2.00000
7 -13.0859 2.00000
8 -11.2495 2.00000
9 -10.6568 2.00000
10 -10.0986 2.00000
11 -9.5806 2.00000
12 -9.2971 2.00000
13 -9.1968 2.00000
14 -8.9335 2.00000
15 -8.4122 2.00000
16 -8.3606 2.00000
17 -7.9989 2.00000
18 -7.3867 2.00000
19 -7.3762 2.00000
20 -7.0716 2.00000
21 -6.8301 2.00000
22 -6.3762 2.00000
23 -6.1532 2.00144
24 -5.9387 2.05255
25 -5.7789 1.94068
26 -0.1183 0.00000
27 0.3703 0.00000
28 0.5240 0.00000
29 0.6494 0.00000
30 0.9091 0.00000
31 1.0283 0.00000
32 1.2275 0.00000
33 1.2454 0.00000
34 1.4531 0.00000
35 1.6264 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
13.653 -16.726 -0.048 -0.022 0.004 0.060 0.028 -0.004
-16.726 20.522 0.061 0.028 -0.005 -0.077 -0.036 0.006
-0.048 0.061 -10.219 0.012 -0.039 12.617 -0.016 0.052
-0.022 0.028 0.012 -10.219 0.061 -0.016 12.618 -0.081
0.004 -0.005 -0.039 0.061 -10.309 0.052 -0.081 12.738
0.060 -0.077 12.617 -0.016 0.052 -15.497 0.022 -0.070
0.028 -0.036 -0.016 12.618 -0.081 0.022 -15.497 0.109
-0.004 0.006 0.052 -0.081 12.738 -0.070 0.109 -15.659
total augmentation occupancy for first ion, spin component: 1
3.024 0.580 0.171 0.076 -0.012 0.069 0.031 -0.005
0.580 0.143 0.155 0.072 -0.012 0.032 0.014 -0.002
0.171 0.155 2.288 -0.025 0.078 0.289 -0.016 0.053
0.076 0.072 -0.025 2.298 -0.124 -0.016 0.291 -0.083
-0.012 -0.012 0.078 -0.124 2.463 0.053 -0.083 0.410
0.069 0.032 0.289 -0.016 0.053 0.041 -0.005 0.015
0.031 0.014 -0.016 0.291 -0.083 -0.005 0.043 -0.023
-0.005 -0.002 0.053 -0.083 0.410 0.015 -0.023 0.076
------------------------ 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 18.25548 1291.64483 -159.24381 -78.28094 -41.59911 -751.49205
Hartree 753.91136 1722.46411 643.11118 -53.72040 -35.46267 -491.30596
E(xc) -204.71911 -203.90269 -204.88203 -0.19463 -0.25989 -0.63788
Local -1352.29243 -3571.25403 -1071.96965 129.24285 75.55079 1221.80092
n-local 13.68688 13.21562 16.16823 1.15970 2.20646 -1.20795
augment 7.78546 7.15779 7.74688 -0.02469 -0.25010 0.84225
Kinetic 752.66895 735.49288 756.25025 0.59729 0.26341 25.26290
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1703611 2.3515761 -5.2858946 -1.2208278 0.4489048 3.2622313
in kB -5.0794808 3.7676420 -8.4689405 -1.9559826 0.7192251 5.2266730
external PRESSURE = -3.2602598 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
-----------------------------------------------------------------------------------------------
-.382E+02 0.205E+03 0.709E+02 0.397E+02 -.225E+03 -.801E+02 -.151E+01 0.193E+02 0.915E+01 0.120E-03 -.554E-03 -.256E-03
-.102E+03 -.374E+02 0.170E+03 0.997E+02 0.378E+02 -.187E+03 0.242E+01 -.884E+00 0.172E+02 0.285E-03 -.316E-04 -.522E-03
0.613E+02 0.667E+02 -.184E+03 -.529E+02 -.702E+02 0.199E+03 -.847E+01 0.383E+01 -.146E+02 -.274E-03 -.157E-03 -.194E-03
0.835E+02 -.147E+03 -.177E+02 -.894E+02 0.155E+03 0.134E+02 0.579E+01 -.899E+01 0.446E+01 0.175E-03 0.190E-03 0.166E-03
0.122E+03 0.149E+03 -.121E+02 -.124E+03 -.150E+03 0.123E+02 0.245E+01 0.960E+00 -.643E+00 0.127E-03 -.560E-03 -.436E-03
-.179E+03 0.672E+02 0.454E+02 0.181E+03 -.688E+02 -.440E+02 -.279E+01 0.168E+01 -.124E+01 -.952E-04 0.766E-04 -.213E-03
0.114E+03 -.884E+02 -.141E+03 -.115E+03 0.865E+02 0.145E+03 0.209E+01 0.152E+01 -.479E+01 -.444E-03 0.182E-03 0.617E-03
-.604E+02 -.157E+03 0.665E+02 0.703E+02 0.157E+03 -.672E+02 -.932E+01 -.558E+00 0.111E+01 0.678E-03 -.833E-04 -.515E-03
0.112E+02 0.427E+02 -.292E+02 -.113E+02 -.455E+02 0.312E+02 0.594E-01 0.261E+01 -.192E+01 -.171E-05 -.588E-04 -.504E-04
0.469E+02 0.157E+02 0.271E+02 -.495E+02 -.156E+02 -.292E+02 0.249E+01 -.511E-01 0.198E+01 -.204E-04 -.447E-04 -.176E-04
-.335E+02 0.248E+02 0.371E+02 0.349E+02 -.262E+02 -.397E+02 -.148E+01 0.159E+01 0.238E+01 0.341E-04 -.280E-04 -.482E-04
-.470E+02 0.571E+01 -.286E+02 0.491E+02 -.540E+01 0.312E+02 -.207E+01 -.243E+00 -.240E+01 0.653E-04 -.180E-05 0.810E-05
0.506E+02 -.100E+02 -.163E+02 -.538E+02 0.104E+02 0.162E+02 0.314E+01 -.168E-01 -.394E+00 -.774E-04 0.340E-05 0.579E-04
-.378E+01 -.193E+02 -.503E+02 0.515E+01 0.204E+02 0.532E+02 -.102E+01 -.835E+00 -.296E+01 -.113E-04 0.392E-04 0.667E-04
0.897E+01 -.378E+02 0.292E+02 -.846E+01 0.405E+02 -.319E+02 -.930E+00 -.264E+01 0.327E+01 0.460E-04 0.914E-04 -.126E-04
-.116E+02 -.292E+02 0.437E+02 0.113E+02 0.303E+02 -.456E+02 -.609E+00 -.106E+01 0.264E+01 0.705E-04 0.194E-04 -.286E-04
-.408E+02 -.322E+02 -.205E+02 0.429E+02 0.336E+02 0.223E+02 -.209E+01 -.131E+01 -.194E+01 0.524E-04 0.271E-04 -.364E-04
0.278E+02 -.357E+02 0.137E+01 -.293E+02 0.350E+02 0.874E+00 0.155E+01 0.230E+01 -.342E+01 0.216E-04 0.234E-03 -.960E-04
-----------------------------------------------------------------------------------------------
0.103E+02 -.172E+02 -.785E+01 0.000E+00 0.782E-13 -.775E-13 -.103E+02 0.172E+02 0.785E+01 0.750E-03 -.657E-03 -.151E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69306 2.25993 4.81983 -0.064647 -0.304016 0.012549
5.39813 4.69534 4.00866 0.268963 -0.420749 -0.027702
3.33054 3.63709 6.64869 -0.081135 0.305171 0.758670
3.64631 5.98261 5.56045 -0.116226 -0.567116 0.161188
3.32280 2.32237 5.71831 -0.082133 -0.703697 -0.381780
5.95671 3.20005 4.39817 0.020850 0.072249 0.070584
2.91947 5.20740 6.84627 0.549830 -0.382939 -0.447128
4.95522 6.21320 4.46395 0.522612 -0.397243 0.479246
3.29311 1.13082 6.58935 -0.001296 -0.162689 0.082246
2.16109 2.35303 4.79769 -0.120130 0.003729 -0.093867
6.63295 2.49664 3.28235 -0.043169 0.204656 -0.240718
6.91563 3.32310 5.52177 0.084201 0.071308 0.195441
1.43646 5.25666 6.96962 -0.051688 0.340798 -0.547278
3.41304 5.62014 8.17677 0.353110 0.299917 -0.029458
3.56197 7.91162 4.21695 -0.416729 0.025845 0.577029
5.17472 6.82812 3.07328 -0.863641 0.012463 0.699369
5.94912 6.84404 5.37949 0.020784 0.075749 -0.091038
3.34053 7.44303 4.83899 0.020445 1.526566 -1.177353
-----------------------------------------------------------------------------------
total drift: -0.000818 0.012256 -0.002352
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.8636934813 eV
energy without entropy= -89.8881120100 energy(sigma->0) = -89.87183299
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.979 0.005 4.223
2 1.236 2.975 0.005 4.216
3 1.235 2.997 0.005 4.237
4 1.236 2.954 0.004 4.194
5 0.675 0.981 0.326 1.982
6 0.673 0.968 0.313 1.954
7 0.670 0.949 0.299 1.918
8 0.663 0.895 0.278 1.836
9 0.154 0.001 0.000 0.155
10 0.154 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
14 0.153 0.001 0.000 0.154
15 0.154 0.001 0.000 0.155
16 0.145 0.001 0.000 0.146
17 0.152 0.001 0.000 0.153
18 0.143 0.002 0.000 0.145
--------------------------------------------------
tot 9.14 15.71 1.24 26.08
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 163.849
User time (sec): 162.885
System time (sec): 0.964
Elapsed time (sec): 164.021
Maximum memory used (kb): 888932.
Average memory used (kb): N/A
Minor page faults: 178119
Major page faults: 0
Voluntary context switches: 2699