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 2024.08.22 21:07:50
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 95
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 = 1.11 0.73 0.77 0.32
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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 C 08Apr2002
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 = 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 = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 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 0.361 0.467 0.470- 3 1.63 2 1.71 5 1.85 7 1.86
2 0.427 0.514 0.523- 4 1.43 1 1.71
3 0.355 0.362 0.499- 6 1.44 1 1.63
4 0.496 0.509 0.496- 20 1.09 9 1.14 8 1.14 2 1.43
5 0.291 0.537 0.507- 13 1.09 12 1.09 11 1.10 1 1.85
6 0.372 0.319 0.583- 14 1.09 16 1.10 15 1.10 3 1.44
7 0.373 0.463 0.347- 18 1.08 17 1.08 19 1.11 1 1.86
8 0.518 0.451 0.535- 4 1.14
9 0.496 0.489 0.423- 4 1.14
10 0.742 0.550 0.414-
11 0.243 0.511 0.482- 5 1.10
12 0.288 0.540 0.580- 5 1.09
13 0.297 0.605 0.483- 5 1.09
14 0.381 0.248 0.570- 6 1.09
15 0.419 0.349 0.608- 6 1.10
16 0.333 0.329 0.633- 6 1.10
17 0.377 0.529 0.317- 7 1.08
18 0.414 0.422 0.324- 7 1.08
19 0.326 0.433 0.319- 7 1.11
20 0.521 0.572 0.508- 4 1.09
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.360711250 0.466527150 0.469869350
0.427252670 0.514498050 0.522512750
0.355389200 0.361779690 0.499170940
0.495620090 0.508778640 0.495735990
0.290525600 0.537270830 0.507249320
0.372195020 0.319099370 0.582542780
0.372534740 0.463363850 0.346688260
0.518224150 0.451456710 0.535365240
0.496420660 0.488630890 0.422750100
0.741737970 0.550022200 0.413827230
0.242916480 0.510672130 0.481616300
0.288385760 0.539722060 0.579931660
0.296956030 0.605163180 0.482773360
0.380507680 0.248000770 0.570283380
0.418935240 0.348745270 0.608085900
0.333010600 0.328788670 0.633086710
0.377085050 0.529173390 0.317462750
0.413593250 0.422064020 0.323917380
0.326042160 0.433149800 0.319480410
0.520769800 0.571751830 0.507706340
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
19 19
20 20
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 34
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 2 4 13
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; 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 -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= -0.914E-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 = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 45.0000 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 = 0.74E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 225.00 1518.37
Fermi-wavevector in a.u.,A,eV,Ry = 0.352702 0.666511 1.692549 0.124399
Thomas-Fermi vector in A = 1.266362
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 11
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.36071125 0.46652715 0.46986935
0.42725267 0.51449805 0.52251275
0.35538920 0.36177969 0.49917094
0.49562009 0.50877864 0.49573599
0.29052560 0.53727083 0.50724932
0.37219502 0.31909937 0.58254278
0.37253474 0.46336385 0.34668826
0.51822415 0.45145671 0.53536524
0.49642066 0.48863089 0.42275010
0.74173797 0.55002220 0.41382723
0.24291648 0.51067213 0.48161630
0.28838576 0.53972206 0.57993166
0.29695603 0.60516318 0.48277336
0.38050768 0.24800077 0.57028338
0.41893524 0.34874527 0.60808590
0.33301060 0.32878867 0.63308671
0.37708505 0.52917339 0.31746275
0.41359325 0.42206402 0.32391738
0.32604216 0.43314980 0.31948041
0.52076980 0.57175183 0.50770634
position of ions in cartesian coordinates (Angst):
7.21422500 6.99790725 7.04804025
8.54505340 7.71747075 7.83769125
7.10778400 5.42669535 7.48756410
9.91240180 7.63167960 7.43603985
5.81051200 8.05906245 7.60873980
7.44390040 4.78649055 8.73814170
7.45069480 6.95045775 5.20032390
10.36448300 6.77185065 8.03047860
9.92841320 7.32946335 6.34125150
14.83475940 8.25033300 6.20740845
4.85832960 7.66008195 7.22424450
5.76771520 8.09583090 8.69897490
5.93912060 9.07744770 7.24160040
7.61015360 3.72001155 8.55425070
8.37870480 5.23117905 9.12128850
6.66021200 4.93183005 9.49630065
7.54170100 7.93760085 4.76194125
8.27186500 6.33096030 4.85876070
6.52084320 6.49724700 4.79220615
10.41539600 8.57627745 7.61559510
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 349496. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1814. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 45.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1493
Maximum index for augmentation-charges 2270 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.3728321E+03 (-0.9275330E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2643.79997265
-Hartree energ DENC = -3873.04675723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.12108783
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = 0.00111921
eigenvalues EBANDS = -257.65497222
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.83212302 eV
energy without entropy = 372.83100381 energy(sigma->0) = 372.83174995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2848350E+03 (-0.2687701E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2643.79997265
-Hartree energ DENC = -3873.04675723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.12108783
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.04918280
eigenvalues EBANDS = -542.43967881
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 87.99711442 eV
energy without entropy = 88.04629721 energy(sigma->0) = 88.01350868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1748183E+03 (-0.1734915E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2643.79997265
-Hartree energ DENC = -3873.04675723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.12108783
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -717.25074039
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.82118333 eV
energy without entropy = -86.76476437 energy(sigma->0) = -86.80237701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 86
total energy-change (2. order) :-0.2595856E+02 (-0.2589476E+02)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2643.79997265
-Hartree energ DENC = -3873.04675723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.12108783
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -743.20929889
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.77974182 eV
energy without entropy = -112.72332287 energy(sigma->0) = -112.76093550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.6910633E+00 (-0.6906552E+00)
number of electron 44.9999973 magnetization
augmentation part 2.1076244 magnetization
Broyden mixing:
rms(total) = 0.19170E+01 rms(broyden)= 0.19151E+01
rms(prec ) = 0.20906E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2643.79997265
-Hartree energ DENC = -3873.04675723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.12108783
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -743.90036224
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.47080517 eV
energy without entropy = -113.41438621 energy(sigma->0) = -113.45199885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 94
total energy-change (2. order) : 0.1028639E+02 (-0.2503552E+01)
number of electron 44.9999978 magnetization
augmentation part 1.8126877 magnetization
Broyden mixing:
rms(total) = 0.93253E+00 rms(broyden)= 0.93229E+00
rms(prec ) = 0.99152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3336
1.3336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2643.79997265
-Hartree energ DENC = -3970.15231989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.56614580
PAW double counting = 2085.06479514 -2074.53676584
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -640.87859514
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.18441952 eV
energy without entropy = -103.12800056 energy(sigma->0) = -103.16561320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 86
total energy-change (2. order) : 0.1503553E+01 (-0.4295063E+00)
number of electron 44.9999979 magnetization
augmentation part 1.7496305 magnetization
Broyden mixing:
rms(total) = 0.45356E+00 rms(broyden)= 0.45344E+00
rms(prec ) = 0.48102E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5639
1.3693 1.7585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2643.79997265
-Hartree energ DENC = -4020.40800549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.47575115
PAW double counting = 3027.10633732 -3016.78835844
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -591.81891159
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.68086663 eV
energy without entropy = -101.62444767 energy(sigma->0) = -101.66206031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.4364659E+00 (-0.5477587E-01)
number of electron 44.9999978 magnetization
augmentation part 1.7708884 magnetization
Broyden mixing:
rms(total) = 0.10947E+00 rms(broyden)= 0.10944E+00
rms(prec ) = 0.13261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5393
2.3190 1.1494 1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2643.79997265
-Hartree energ DENC = -4044.56773047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89906157
PAW double counting = 3569.65287309 -3559.28908011
entropy T*S EENTRO = -0.05634652
eigenvalues EBANDS = -568.69191763
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24440071 eV
energy without entropy = -101.18805419 energy(sigma->0) = -101.22561854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.9603693E-01 (-0.9612270E-02)
number of electron 44.9999979 magnetization
augmentation part 1.7677228 magnetization
Broyden mixing:
rms(total) = 0.61182E-01 rms(broyden)= 0.61107E-01
rms(prec ) = 0.90153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3461
2.3251 1.1451 1.1451 0.7690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2643.79997265
-Hartree energ DENC = -4059.55070056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.62765289
PAW double counting = 3747.34231123 -3737.00812468
entropy T*S EENTRO = -0.03078507
eigenvalues EBANDS = -554.33745695
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14836379 eV
energy without entropy = -101.11757872 energy(sigma->0) = -101.13810210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2195719E-01 (-0.3460199E-02)
number of electron 44.9999975 magnetization
augmentation part 1.6815213 magnetization
Broyden mixing:
rms(total) = 0.35720E+00 rms(broyden)= 0.35610E+00
rms(prec ) = 0.42483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2246
2.2129 1.6573 1.0969 1.0969 0.0593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2643.79997265
-Hartree energ DENC = -4063.15149859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.71151954
PAW double counting = 3751.47288294 -3741.14045346
entropy T*S EENTRO = -0.07230924
eigenvalues EBANDS = -550.79920152
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.17032098 eV
energy without entropy = -101.09801174 energy(sigma->0) = -101.14621790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.5314115E-01 (-0.2330998E-02)
number of electron 44.9999977 magnetization
augmentation part 1.7241068 magnetization
Broyden mixing:
rms(total) = 0.15630E+00 rms(broyden)= 0.15611E+00
rms(prec ) = 0.18422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2405
2.1058 1.9646 1.1521 1.1521 0.9905 0.0781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2643.79997265
-Hartree energ DENC = -4065.47020820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.75460715
PAW double counting = 3737.71281588 -3727.35375517
entropy T*S EENTRO = -0.05759105
eigenvalues EBANDS = -548.51178780
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.11717983 eV
energy without entropy = -101.05958878 energy(sigma->0) = -101.09798281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.4091526E-02 (-0.2980809E-02)
number of electron 44.9999977 magnetization
augmentation part 1.7400502 magnetization
Broyden mixing:
rms(total) = 0.78378E-01 rms(broyden)= 0.78155E-01
rms(prec ) = 0.93426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
2.2610 2.2610 1.1346 1.1346 1.0336 1.0336 0.0771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2643.79997265
-Hartree energ DENC = -4069.98064941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.84522413
PAW double counting = 3733.85120508 -3723.47992217
entropy T*S EENTRO = -0.04413411
eigenvalues EBANDS = -544.11355117
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.11308830 eV
energy without entropy = -101.06895419 energy(sigma->0) = -101.09837693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.9807339E-02 (-0.8884018E-03)
number of electron 44.9999977 magnetization
augmentation part 1.7193472 magnetization
Broyden mixing:
rms(total) = 0.14684E+00 rms(broyden)= 0.14677E+00
rms(prec ) = 0.18131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1372
2.1798 2.1798 1.1233 1.1233 0.8720 0.7711 0.7711 0.0772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2643.79997265
-Hartree energ DENC = -4073.70916003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.91332398
PAW double counting = 3724.94631619 -3714.57483748
entropy T*S EENTRO = -0.05952298
eigenvalues EBANDS = -540.44775468
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.12289564 eV
energy without entropy = -101.06337266 energy(sigma->0) = -101.10305465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.6516937E-02 (-0.5034920E-03)
number of electron 44.9999977 magnetization
augmentation part 1.7348136 magnetization
Broyden mixing:
rms(total) = 0.85612E-01 rms(broyden)= 0.85546E-01
rms(prec ) = 0.10337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2597
2.5769 2.5769 1.3969 1.3969 1.0353 1.0353 0.9892 0.0772 0.2531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2643.79997265
-Hartree energ DENC = -4073.04245948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.89992312
PAW double counting = 3724.48228978 -3714.10818260
entropy T*S EENTRO = -0.04684343
eigenvalues EBANDS = -541.10984546
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.11637870 eV
energy without entropy = -101.06953527 energy(sigma->0) = -101.10076423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.2427781E-02 (-0.6487985E-03)
number of electron 44.9999978 magnetization
augmentation part 1.7509647 magnetization
Broyden mixing:
rms(total) = 0.12509E-01 rms(broyden)= 0.10815E-01
rms(prec ) = 0.15211E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2498
3.0483 2.5973 1.3418 1.2106 1.2106 0.9626 0.9626 0.8147 0.0772 0.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2643.79997265
-Hartree energ DENC = -4076.29176507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.95702635
PAW double counting = 3718.16496164 -3707.78356219
entropy T*S EENTRO = -0.03672753
eigenvalues EBANDS = -537.93747905
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.11880648 eV
energy without entropy = -101.08207895 energy(sigma->0) = -101.10656397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.4569684E-02 (-0.4936051E-03)
number of electron 44.9999978 magnetization
augmentation part 1.7489177 magnetization
Broyden mixing:
rms(total) = 0.29193E-01 rms(broyden)= 0.29071E-01
rms(prec ) = 0.35513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1810
3.0675 2.5851 1.3149 1.1888 1.1888 1.0453 1.0453 0.8355 0.0772 0.3214
0.3214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2643.79997265
-Hartree energ DENC = -4077.43829258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.97401322
PAW double counting = 3716.76936967 -3706.38825443
entropy T*S EENTRO = -0.04157609
eigenvalues EBANDS = -536.80737532
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.12337617 eV
energy without entropy = -101.08180008 energy(sigma->0) = -101.10951747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3680058E-02 (-0.1515577E-03)
number of electron 44.9999978 magnetization
augmentation part 1.7472763 magnetization
Broyden mixing:
rms(total) = 0.23971E-01 rms(broyden)= 0.23959E-01
rms(prec ) = 0.30510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3568
3.9849 2.5394 1.9717 1.3891 1.3891 1.1504 1.1504 0.8140 0.8140 0.7186
0.0772 0.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2643.79997265
-Hartree energ DENC = -4078.00456453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.97620797
PAW double counting = 3717.44883997 -3707.06855340
entropy T*S EENTRO = -0.04133089
eigenvalues EBANDS = -536.24639470
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.12705623 eV
energy without entropy = -101.08572533 energy(sigma->0) = -101.11327926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 70
total energy-change (2. order) :-0.6075469E-02 (-0.2794224E-03)
number of electron 44.9999978 magnetization
augmentation part 1.7555916 magnetization
Broyden mixing:
rms(total) = 0.18162E-01 rms(broyden)= 0.18010E-01
rms(prec ) = 0.22227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3565
4.3220 2.5853 1.7603 1.7603 1.2473 1.2473 1.0715 0.9206 0.9206 0.7195
0.7195 0.0772 0.2828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2643.79997265
-Hartree energ DENC = -4079.28701182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.98344208
PAW double counting = 3715.95775522 -3705.57487596
entropy T*S EENTRO = -0.03177820
eigenvalues EBANDS = -534.98940237
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13313170 eV
energy without entropy = -101.10135349 energy(sigma->0) = -101.12253896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.2489413E-02 (-0.4356509E-04)
number of electron 44.9999978 magnetization
augmentation part 1.7532569 magnetization
Broyden mixing:
rms(total) = 0.11135E-01 rms(broyden)= 0.11121E-01
rms(prec ) = 0.13420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
5.4263 2.7170 1.9959 1.9959 1.1287 1.1287 1.2411 1.2411 0.9264 0.9264
0.7501 0.7501 0.0772 0.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2643.79997265
-Hartree energ DENC = -4079.53544649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.98180538
PAW double counting = 3715.26692741 -3704.88476974
entropy T*S EENTRO = -0.03351872
eigenvalues EBANDS = -534.73935830
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13562111 eV
energy without entropy = -101.10210239 energy(sigma->0) = -101.12444820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2641854E-02 (-0.2021297E-04)
number of electron 44.9999978 magnetization
augmentation part 1.7512686 magnetization
Broyden mixing:
rms(total) = 0.69749E-02 rms(broyden)= 0.69528E-02
rms(prec ) = 0.77287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5334
5.9445 3.0306 2.3046 1.7394 1.7394 1.3771 1.0469 1.0469 1.0428 1.0428
0.8227 0.7515 0.7515 0.0772 0.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2643.79997265
-Hartree energ DENC = -4079.90917374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.98182340
PAW double counting = 3715.10674302 -3704.72471023
entropy T*S EENTRO = -0.03542747
eigenvalues EBANDS = -534.36625730
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13826296 eV
energy without entropy = -101.10283549 energy(sigma->0) = -101.12645381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1962173E-02 (-0.3786915E-04)
number of electron 44.9999978 magnetization
augmentation part 1.7519651 magnetization
Broyden mixing:
rms(total) = 0.29764E-02 rms(broyden)= 0.29238E-02
rms(prec ) = 0.34964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5485
6.3577 3.1719 2.3528 1.8939 1.8939 1.0438 1.0438 1.3116 0.9823 0.9823
1.0324 0.8348 0.7572 0.7572 0.0772 0.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2643.79997265
-Hartree energ DENC = -4080.06642501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.97935383
PAW double counting = 3714.82200623 -3704.43965224
entropy T*S EENTRO = -0.03560516
eigenvalues EBANDS = -534.20864215
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14022514 eV
energy without entropy = -101.10461998 energy(sigma->0) = -101.12835675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.7688255E-03 (-0.1065673E-04)
number of electron 44.9999978 magnetization
augmentation part 1.7517922 magnetization
Broyden mixing:
rms(total) = 0.45311E-02 rms(broyden)= 0.45216E-02
rms(prec ) = 0.50766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5776
6.5692 3.3808 2.3691 1.8717 1.8717 1.7891 1.1436 1.1436 1.0793 1.0793
0.9049 0.9049 0.8409 0.7558 0.7558 0.0772 0.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2643.79997265
-Hartree energ DENC = -4080.13566994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.97812734
PAW double counting = 3714.86940344 -3704.48635206
entropy T*S EENTRO = -0.03625226
eigenvalues EBANDS = -534.13898985
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14099396 eV
energy without entropy = -101.10474171 energy(sigma->0) = -101.12890988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.6662476E-03 (-0.9861658E-05)
number of electron 44.9999978 magnetization
augmentation part 1.7504497 magnetization
Broyden mixing:
rms(total) = 0.55558E-02 rms(broyden)= 0.55344E-02
rms(prec ) = 0.70684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6211
7.3043 3.8208 2.2095 2.2095 1.5937 1.5937 1.2239 1.2239 1.0512 1.0512
1.1381 1.1381 0.8467 0.8467 0.7843 0.7843 0.0772 0.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2643.79997265
-Hartree energ DENC = -4080.16291051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.97724473
PAW double counting = 3715.52475009 -3705.14095916
entropy T*S EENTRO = -0.03727112
eigenvalues EBANDS = -534.11125360
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14166021 eV
energy without entropy = -101.10438909 energy(sigma->0) = -101.12923650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.3322619E-03 (-0.2562871E-05)
number of electron 44.9999978 magnetization
augmentation part 1.7511768 magnetization
Broyden mixing:
rms(total) = 0.24180E-02 rms(broyden)= 0.24135E-02
rms(prec ) = 0.30516E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6793
7.6710 4.3567 2.3733 2.3733 1.7571 1.7571 1.4256 1.4256 1.1263 1.1263
1.0277 1.0277 0.9459 0.7773 0.7773 0.7997 0.7997 0.0772 0.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2643.79997265
-Hartree energ DENC = -4080.14171378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.97602179
PAW double counting = 3715.61210567 -3705.22811161
entropy T*S EENTRO = -0.03646888
eigenvalues EBANDS = -534.13256502
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14199247 eV
energy without entropy = -101.10552359 energy(sigma->0) = -101.12983618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2114309E-03 (-0.1556824E-05)
number of electron 44.9999978 magnetization
augmentation part 1.7516055 magnetization
Broyden mixing:
rms(total) = 0.69762E-03 rms(broyden)= 0.67903E-03
rms(prec ) = 0.80205E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7039
7.9106 4.5801 2.5391 2.5391 1.9007 1.9007 1.1430 1.1430 1.2441 1.2441
1.2440 1.1049 1.1049 0.7943 0.7943 0.8881 0.8213 0.8213 0.0772 0.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2643.79997265
-Hartree energ DENC = -4080.12698725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.97572238
PAW double counting = 3715.83532530 -3705.45139785
entropy T*S EENTRO = -0.03588718
eigenvalues EBANDS = -534.14771867
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14220390 eV
energy without entropy = -101.10631673 energy(sigma->0) = -101.13024151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1297148E-03 (-0.7382637E-06)
number of electron 44.9999978 magnetization
augmentation part 1.7516452 magnetization
Broyden mixing:
rms(total) = 0.51643E-03 rms(broyden)= 0.51350E-03
rms(prec ) = 0.61771E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7793
8.2689 4.9432 2.8376 2.8376 1.8304 1.8304 1.7682 1.7682 1.4242 1.1402
1.1402 1.1047 1.1047 0.7916 0.7916 0.8841 0.8841 0.8274 0.8274 0.0772
0.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2643.79997265
-Hartree energ DENC = -4080.12758634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.97573234
PAW double counting = 3715.81757644 -3705.43378232
entropy T*S EENTRO = -0.03579114
eigenvalues EBANDS = -534.14722195
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14233362 eV
energy without entropy = -101.10654248 energy(sigma->0) = -101.13040324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.7015912E-04 (-0.3640365E-06)
number of electron 44.9999978 magnetization
augmentation part 1.7517251 magnetization
Broyden mixing:
rms(total) = 0.52956E-03 rms(broyden)= 0.52769E-03
rms(prec ) = 0.64349E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7900
8.5039 5.3022 3.3261 2.5840 2.2181 1.8717 1.8717 1.4142 1.4142 1.1359
1.1359 1.1272 1.1272 0.9449 0.9449 0.7974 0.7974 0.8382 0.8328 0.8328
0.0772 0.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2643.79997265
-Hartree energ DENC = -4080.12775426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.97545718
PAW double counting = 3715.62337051 -3705.23960229
entropy T*S EENTRO = -0.03577086
eigenvalues EBANDS = -534.14684341
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14240378 eV
energy without entropy = -101.10663291 energy(sigma->0) = -101.13048016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1970382E-04 (-0.1474825E-06)
number of electron 44.9999978 magnetization
augmentation part 1.7516336 magnetization
Broyden mixing:
rms(total) = 0.18724E-03 rms(broyden)= 0.18423E-03
rms(prec ) = 0.21527E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7701
8.5342 5.4538 3.2257 2.5961 1.8986 1.8986 1.8925 1.8925 1.1723 1.1723
1.3252 1.1447 1.1447 1.0342 1.0342 0.7926 0.7926 0.8630 0.8630 0.8112
0.8112 0.0772 0.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2643.79997265
-Hartree energ DENC = -4080.13410287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.97560327
PAW double counting = 3715.60144294 -3705.21779048
entropy T*S EENTRO = -0.03590264
eigenvalues EBANDS = -534.14041306
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14242348 eV
energy without entropy = -101.10652084 energy(sigma->0) = -101.13045593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.8808423E-05 (-0.3756351E-07)
number of electron 44.9999978 magnetization
augmentation part 1.7516336 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2643.79997265
-Hartree energ DENC = -4080.13556720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.97562214
PAW double counting = 3715.59170321 -3705.20811126
entropy T*S EENTRO = -0.03596443
eigenvalues EBANDS = -534.13885412
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14243229 eV
energy without entropy = -101.10646786 energy(sigma->0) = -101.13044415
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.3125 2 -80.0235 3 -80.0613 4 -59.5516 5 -57.7936
6 -59.4824 7 -57.8773 8 -41.5146 9 -41.5668 10 -41.8279
11 -41.6337 12 -41.7040 13 -41.7240 14 -41.8236 15 -41.7362
16 -41.7771 17 -41.8299 18 -41.8305 19 -41.6424 20 -42.0338
E-fermi : -6.0506 XC(G=0): -0.6289 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9033 2.00000
2 -24.4435 2.00000
3 -17.5070 2.00000
4 -16.7562 2.00000
5 -16.5471 2.00000
6 -16.2845 2.00000
7 -12.5089 2.00000
8 -11.5036 2.00000
9 -10.9034 2.00000
10 -10.7533 2.00000
11 -10.5456 2.00000
12 -10.2883 2.00000
13 -9.9955 2.00000
14 -9.5577 2.00000
15 -9.4261 2.00000
16 -9.2516 2.00000
17 -8.6618 2.00000
18 -7.7792 2.00000
19 -7.3955 2.00000
20 -6.5852 2.00103
21 -6.2577 2.05684
22 -6.1873 1.90812
23 -6.0546 1.03401
24 -0.5829 0.00000
25 -0.1257 0.00000
26 -0.0617 0.00000
27 0.2052 0.00000
28 0.2710 0.00000
29 0.3791 0.00000
30 0.4777 0.00000
31 0.5598 0.00000
32 0.6407 0.00000
33 0.6574 0.00000
34 0.7280 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
19.589 27.337 -0.007 0.005 0.002 -0.013 0.009 0.004
27.337 38.155 -0.010 0.007 0.003 -0.018 0.013 0.005
-0.007 -0.010 4.351 -0.000 0.002 8.117 -0.001 0.004
0.005 0.007 -0.000 4.348 0.002 -0.001 8.111 0.003
0.002 0.003 0.002 0.002 4.348 0.004 0.003 8.112
-0.013 -0.018 8.117 -0.001 0.004 15.152 -0.001 0.007
0.009 0.013 -0.001 8.111 0.003 -0.001 15.140 0.006
0.004 0.005 0.004 0.003 8.112 0.007 0.006 15.142
total augmentation occupancy for first ion, spin component: 1
10.064 -4.959 -1.101 0.846 0.590 0.460 -0.367 -0.265
-4.959 2.625 0.783 -0.639 -0.481 -0.305 0.253 0.190
-1.101 0.783 5.583 -0.088 0.088 -1.810 0.046 -0.117
0.846 -0.639 -0.088 4.433 0.088 0.046 -1.244 -0.102
0.590 -0.481 0.088 0.088 4.400 -0.116 -0.103 -1.289
0.460 -0.305 -1.810 0.046 -0.116 0.609 -0.019 0.062
-0.367 0.253 0.046 -1.244 -0.103 -0.019 0.367 0.053
-0.265 0.190 -0.117 -0.102 -1.289 0.062 0.053 0.397
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.68551 1.68551 1.68551
Ewald 619.33525 1072.37317 952.09112 113.54091 -259.49915 45.17007
Hartree 1067.17218 1551.26614 1461.58834 90.01365 -188.01455 24.72926
E(xc) -172.56437 -172.75276 -172.77821 0.15237 -0.14588 0.13749
Local -2125.61673 -3064.89181 -2863.29624 -196.78033 438.12252 -64.79244
n-local -65.40233 -66.87189 -64.99625 -1.81592 -1.96473 -1.01096
augment 7.96475 8.67847 8.34342 0.02802 0.67627 -0.06149
Kinetic 665.23755 668.49317 673.58863 -5.84377 10.78766 -5.29072
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1881990 -2.0199936 -3.7736892 -0.7050734 -0.0378540 -1.1187934
in kB -0.7790851 -0.7191973 -1.3435821 -0.2510339 -0.0134775 -0.3983345
external PRESSURE = -0.9472882 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.715E+02 -.465E+02 0.572E+02 -.727E+02 0.478E+02 -.587E+02 0.252E+01 -.544E+00 0.184E+01 0.934E-03 -.228E-02 0.154E-02
-.352E+02 -.155E+03 -.140E+03 0.206E+02 0.171E+03 0.165E+03 0.141E+02 -.157E+02 -.252E+02 -.181E-02 -.223E-02 -.149E-03
0.102E+03 0.179E+03 0.809E+02 -.112E+03 -.195E+03 -.106E+03 0.977E+01 0.150E+02 0.255E+02 0.464E-03 0.151E-02 0.162E-03
-.221E+03 -.357E+02 0.185E+02 0.226E+03 0.346E+02 -.204E+02 -.663E+01 -.105E+01 0.133E+01 -.397E-02 -.609E-03 0.123E-02
0.129E+03 -.843E+02 -.252E+02 -.126E+03 0.827E+02 0.244E+02 -.228E+01 0.126E+01 0.565E+00 0.193E-02 -.143E-02 -.609E-04
-.102E+02 0.144E+03 -.153E+03 0.117E+02 -.147E+03 0.158E+03 -.137E+01 0.356E+01 -.575E+01 -.727E-03 0.294E-02 -.373E-02
0.989E+01 -.561E+01 0.148E+03 -.984E+01 0.562E+01 -.145E+03 -.988E+00 -.281E+00 -.294E+01 -.288E-03 -.682E-03 0.242E-02
-.590E+02 0.402E+02 -.325E+02 0.610E+02 -.431E+02 0.346E+02 -.192E+01 0.386E+01 -.264E+01 -.951E-03 0.134E-03 -.584E-04
-.409E+02 0.822E+01 0.621E+02 0.414E+02 -.918E+01 -.661E+02 -.229E-01 0.140E+01 0.491E+01 -.766E-03 -.558E-04 0.564E-03
-.928E+01 -.150E+01 0.164E+01 0.928E+01 0.150E+01 -.165E+01 -.533E-02 -.424E-03 0.111E-02 -.161E-03 -.214E-04 0.462E-04
0.753E+02 0.676E+01 0.165E+02 -.800E+02 -.858E+01 -.183E+02 0.464E+01 0.192E+01 0.185E+01 0.571E-03 -.185E-03 0.757E-04
0.282E+02 -.196E+02 -.674E+02 -.285E+02 0.198E+02 0.731E+02 0.218E+00 -.228E+00 -.550E+01 0.399E-03 -.269E-03 -.265E-03
0.167E+02 -.726E+02 0.157E+02 -.161E+02 0.781E+02 -.176E+02 -.637E+00 -.519E+01 0.182E+01 0.297E-03 -.393E-03 0.870E-04
-.104E+02 0.808E+02 -.648E+01 0.112E+02 -.865E+02 0.547E+01 -.899E+00 0.559E+01 0.955E+00 -.176E-03 0.810E-03 -.288E-03
-.555E+02 0.467E+01 -.495E+02 0.602E+02 -.252E+01 0.515E+02 -.471E+01 -.226E+01 -.193E+01 -.560E-03 0.259E-03 -.665E-03
0.466E+02 0.131E+02 -.643E+02 -.507E+02 -.124E+02 0.682E+02 0.398E+01 -.737E+00 -.390E+01 0.330E-03 0.249E-03 -.750E-03
-.273E+01 -.568E+02 0.515E+02 0.327E+01 0.624E+02 -.541E+02 -.470E+00 -.511E+01 0.232E+01 -.844E-04 -.250E-03 0.407E-03
-.447E+02 0.358E+02 0.496E+02 0.493E+02 -.394E+02 -.515E+02 -.423E+01 0.325E+01 0.183E+01 -.346E-03 0.118E-04 0.519E-03
0.528E+02 0.239E+02 0.500E+02 -.569E+02 -.259E+02 -.520E+02 0.431E+01 0.213E+01 0.195E+01 0.218E-03 -.398E-04 0.485E-03
-.557E+02 -.614E+02 -.985E+01 0.587E+02 0.669E+02 0.109E+02 -.273E+01 -.515E+01 -.976E+00 -.907E-03 -.403E-03 0.103E-03
-----------------------------------------------------------------------------------------------
-.126E+02 -.174E+01 0.397E+01 0.000E+00 0.114E-12 0.231E-13 0.126E+02 0.175E+01 -.397E+01 -.562E-02 -.293E-02 0.168E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.21423 6.99791 7.04804 1.245501 0.689760 0.367946
8.54505 7.71747 7.83769 -0.494696 0.170202 -0.208745
7.10778 5.42670 7.48756 -0.061699 -0.980970 0.507475
9.91240 7.63168 7.43604 -0.810944 -2.126185 -0.526480
5.81051 8.05906 7.60874 -0.265012 -0.365856 -0.195609
7.44390 4.78649 8.73814 0.169718 0.773664 -0.450624
7.45069 6.95046 5.20032 -0.937622 -0.270759 0.117884
10.36448 6.77185 8.03048 0.076641 0.928218 -0.526434
9.92841 7.32946 6.34125 0.481710 0.439841 0.819744
14.83476 8.25033 6.20741 -0.004368 -0.000473 0.000822
4.85833 7.66008 7.22424 -0.046448 0.104156 0.092029
5.76772 8.09583 8.69897 -0.074488 0.006245 0.255189
5.93912 9.07745 7.24160 -0.011594 0.297016 -0.104796
7.61015 3.72001 8.55425 -0.093236 -0.094505 -0.059518
8.37870 5.23118 9.12129 -0.018928 -0.116261 0.112999
6.66021 4.93183 9.49630 -0.115496 -0.057102 -0.039267
7.54170 7.93760 4.76194 0.066780 0.485216 -0.187821
8.27186 6.33096 4.85876 0.401988 -0.275130 -0.037064
6.52084 6.49725 4.79221 0.240060 0.105143 -0.013116
10.41540 8.57628 7.61560 0.252134 0.287778 0.075386
-----------------------------------------------------------------------------------
total drift: 0.009086 0.007590 -0.001001
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -101.1424322883 eV
energy without entropy= -101.1064678611 energy(sigma->0) = -101.13044415
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.1 %
volume of typ 3: 0.2 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.678 0.964 0.325 1.966
2 1.241 2.912 0.012 4.165
3 1.236 2.940 0.011 4.187
4 0.666 1.424 0.039 2.129
5 0.672 1.520 0.017 2.210
6 0.666 1.441 0.039 2.146
7 0.673 1.517 0.017 2.207
8 0.159 0.002 0.000 0.161
9 0.160 0.002 0.000 0.162
10 0.098 0.000 0.000 0.098
11 0.161 0.002 0.000 0.164
12 0.163 0.002 0.000 0.165
13 0.163 0.002 0.000 0.166
14 0.168 0.002 0.000 0.170
15 0.166 0.002 0.000 0.168
16 0.167 0.002 0.000 0.169
17 0.165 0.002 0.000 0.167
18 0.165 0.002 0.000 0.167
19 0.159 0.002 0.000 0.161
20 0.169 0.002 0.000 0.171
--------------------------------------------------
tot 7.90 12.74 0.46 21.10
total amount of memory used by VASP MPI-rank0 349496. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1814. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 51.393
User time (sec): 47.523
System time (sec): 3.870
Elapsed time (sec): 52.624
Maximum memory used (kb): 1157564.
Average memory used (kb): N/A
Minor page faults: 179139
Major page faults: 0
Voluntary context switches: 6895