./iterations/neb0_image04_iter18_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 21:18:07
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 0.470 0.228 0.482- 6 1.66 5 1.66
2 0.549 0.472 0.385- 6 1.69 8 1.74
3 0.332 0.373 0.664- 5 1.64 7 1.68
4 0.323 0.633 0.585- 18 1.02 7 1.59
5 0.331 0.237 0.573- 9 1.51 10 1.51 3 1.64 1 1.66
6 0.600 0.319 0.437- 12 1.51 11 1.51 1 1.66 2 1.69
7 0.279 0.529 0.696- 14 1.53 13 1.53 4 1.59 3 1.68
8 0.509 0.640 0.401- 16 1.46 17 1.51 2 1.74
9 0.329 0.114 0.661- 5 1.51
10 0.214 0.236 0.477- 5 1.51
11 0.667 0.239 0.328- 6 1.51
12 0.694 0.330 0.555- 6 1.51
13 0.128 0.510 0.710- 7 1.53
14 0.343 0.552 0.833- 7 1.53
15 0.373 0.756 0.383-
16 0.567 0.692 0.277- 8 1.46
17 0.583 0.678 0.527- 8 1.51
18 0.318 0.732 0.559- 4 1.02
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)
0.469865580 0.227692570 0.481683630
0.548750910 0.471588700 0.385413830
0.331618100 0.372940140 0.663658590
0.322715170 0.633297830 0.584574110
0.331468470 0.236757060 0.572531680
0.600447850 0.319467890 0.436878490
0.279083030 0.528881340 0.696256500
0.509215500 0.640439320 0.400648280
0.329133300 0.114463560 0.661087590
0.214269480 0.236364960 0.477118690
0.667263060 0.239495960 0.327505710
0.693970900 0.330015490 0.554952210
0.128054890 0.510082390 0.710290060
0.342901060 0.552340100 0.833055210
0.373014510 0.756468500 0.382684090
0.567279000 0.691840080 0.277112620
0.583398790 0.678116630 0.526816840
0.317636540 0.732265440 0.558789860
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)
0.46986558 0.22769257 0.48168363
0.54875091 0.47158870 0.38541383
0.33161810 0.37294014 0.66365859
0.32271517 0.63329783 0.58457411
0.33146847 0.23675706 0.57253168
0.60044785 0.31946789 0.43687849
0.27908303 0.52888134 0.69625650
0.50921550 0.64043932 0.40064828
0.32913330 0.11446356 0.66108759
0.21426948 0.23636496 0.47711869
0.66726306 0.23949596 0.32750571
0.69397090 0.33001549 0.55495221
0.12805489 0.51008239 0.71029006
0.34290106 0.55234010 0.83305521
0.37301451 0.75646850 0.38268409
0.56727900 0.69184008 0.27711262
0.58339879 0.67811663 0.52681684
0.31763654 0.73226544 0.55878986
position of ions in cartesian coordinates (Angst):
4.69865580 2.27692570 4.81683630
5.48750910 4.71588700 3.85413830
3.31618100 3.72940140 6.63658590
3.22715170 6.33297830 5.84574110
3.31468470 2.36757060 5.72531680
6.00447850 3.19467890 4.36878490
2.79083030 5.28881340 6.96256500
5.09215500 6.40439320 4.00648280
3.29133300 1.14463560 6.61087590
2.14269480 2.36364960 4.77118690
6.67263060 2.39495960 3.27505710
6.93970900 3.30015490 5.54952210
1.28054890 5.10082390 7.10290060
3.42901060 5.52340100 8.33055210
3.73014510 7.56468500 3.82684090
5.67279000 6.91840080 2.77112620
5.83398790 6.78116630 5.26816840
3.17636540 7.32265440 5.58789860
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1348
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) : 0.3614274E+03 (-0.1425840E+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 = 928.76767498
-Hartree energ DENC = -2734.56501042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.45925715
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01349669
eigenvalues EBANDS = -264.94585572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 361.42738729 eV
energy without entropy = 361.44088398 energy(sigma->0) = 361.43188618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3563274E+03 (-0.3440065E+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 = 928.76767498
-Hartree energ DENC = -2734.56501042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.45925715
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01298440
eigenvalues EBANDS = -621.29971400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.10001010 eV
energy without entropy = 5.08702570 energy(sigma->0) = 5.09568197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9847899E+02 (-0.9803983E+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 = 928.76767498
-Hartree energ DENC = -2734.56501042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.45925715
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01272579
eigenvalues EBANDS = -719.77844191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.37897642 eV
energy without entropy = -93.39170221 energy(sigma->0) = -93.38321835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4616188E+01 (-0.4602015E+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 = 928.76767498
-Hartree energ DENC = -2734.56501042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.45925715
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159612
eigenvalues EBANDS = -724.39350000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.99516419 eV
energy without entropy = -98.00676031 energy(sigma->0) = -97.99902956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1000325E+00 (-0.9998157E-01)
number of electron 50.0000000 magnetization
augmentation part 2.6694994 magnetization
Broyden mixing:
rms(total) = 0.21468E+01 rms(broyden)= 0.21457E+01
rms(prec ) = 0.26607E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.76767498
-Hartree energ DENC = -2734.56501042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.45925715
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159597
eigenvalues EBANDS = -724.49353232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.09519665 eV
energy without entropy = -98.10679262 energy(sigma->0) = -98.09906198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8366018E+01 (-0.3082264E+01)
number of electron 49.9999999 magnetization
augmentation part 2.0947828 magnetization
Broyden mixing:
rms(total) = 0.11089E+01 rms(broyden)= 0.11085E+01
rms(prec ) = 0.12407E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1308
1.1308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.76767498
-Hartree energ DENC = -2834.25029800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.97440398
PAW double counting = 2989.72135938 -2928.04297066
entropy T*S EENTRO = 0.01623802
eigenvalues EBANDS = -621.55073733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.72917844 eV
energy without entropy = -89.74541646 energy(sigma->0) = -89.73459112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7472747E+00 (-0.1683635E+00)
number of electron 50.0000000 magnetization
augmentation part 2.0149522 magnetization
Broyden mixing:
rms(total) = 0.47362E+00 rms(broyden)= 0.47356E+00
rms(prec ) = 0.58227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2368
1.1239 1.3497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.76767498
-Hartree energ DENC = -2855.98810842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.75091357
PAW double counting = 4390.06118686 -4328.44466095
entropy T*S EENTRO = 0.02310034
eigenvalues EBANDS = -600.78716129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.98190371 eV
energy without entropy = -89.00500405 energy(sigma->0) = -88.98960382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3738229E+00 (-0.6058169E-01)
number of electron 50.0000000 magnetization
augmentation part 2.0363081 magnetization
Broyden mixing:
rms(total) = 0.17098E+00 rms(broyden)= 0.17096E+00
rms(prec ) = 0.23392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4468
2.1557 1.0924 1.0924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.76767498
-Hartree energ DENC = -2869.96832948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.90675505
PAW double counting = 5003.09290393 -4941.46445041
entropy T*S EENTRO = 0.02919968
eigenvalues EBANDS = -587.60698573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.60808076 eV
energy without entropy = -88.63728044 energy(sigma->0) = -88.61781399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8551676E-01 (-0.1389356E-01)
number of electron 50.0000000 magnetization
augmentation part 2.0341108 magnetization
Broyden mixing:
rms(total) = 0.51454E-01 rms(broyden)= 0.51403E-01
rms(prec ) = 0.94170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3999
2.2713 1.0541 1.0541 1.2202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.76767498
-Hartree energ DENC = -2885.65433391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89530730
PAW double counting = 5248.70104717 -5187.12630772
entropy T*S EENTRO = 0.03259530
eigenvalues EBANDS = -572.77369832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.52256400 eV
energy without entropy = -88.55515930 energy(sigma->0) = -88.53342910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6719716E-02 (-0.1756580E-02)
number of electron 50.0000000 magnetization
augmentation part 2.0315626 magnetization
Broyden mixing:
rms(total) = 0.31846E-01 rms(broyden)= 0.31823E-01
rms(prec ) = 0.64538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3586
2.3787 1.6570 1.0445 1.0445 0.6682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.76767498
-Hartree energ DENC = -2889.95029056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.07832135
PAW double counting = 5262.49349207 -5200.92285390
entropy T*S EENTRO = 0.03075243
eigenvalues EBANDS = -568.64809184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.51584428 eV
energy without entropy = -88.54659671 energy(sigma->0) = -88.52609509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8874644E-03 (-0.8275799E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0299144 magnetization
Broyden mixing:
rms(total) = 0.19426E-01 rms(broyden)= 0.19422E-01
rms(prec ) = 0.42973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3904
2.2780 2.2780 1.0847 1.0847 0.8085 0.8085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.76767498
-Hartree energ DENC = -2894.00264524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.21923219
PAW double counting = 5262.17190618 -5200.59507912
entropy T*S EENTRO = 0.03106423
eigenvalues EBANDS = -564.74226122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.51495682 eV
energy without entropy = -88.54602105 energy(sigma->0) = -88.52531156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3286417E-02 (-0.3938004E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0315193 magnetization
Broyden mixing:
rms(total) = 0.10253E-01 rms(broyden)= 0.10243E-01
rms(prec ) = 0.26525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3986
2.4935 2.4935 1.1005 1.1005 0.9155 0.9155 0.7716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.76767498
-Hartree energ DENC = -2896.11201770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.24644940
PAW double counting = 5237.81231988 -5176.21905733
entropy T*S EENTRO = 0.03162159
eigenvalues EBANDS = -562.68038525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.51824324 eV
energy without entropy = -88.54986482 energy(sigma->0) = -88.52878376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.2884085E-02 (-0.1096451E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0315150 magnetization
Broyden mixing:
rms(total) = 0.75746E-02 rms(broyden)= 0.75732E-02
rms(prec ) = 0.18059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5130
3.0468 2.5990 1.6279 1.0363 1.0363 0.9726 0.9726 0.8128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.76767498
-Hartree energ DENC = -2897.79559325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.28085940
PAW double counting = 5231.94879682 -5170.34802638
entropy T*S EENTRO = 0.03168982
eigenvalues EBANDS = -561.04167990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.52112732 eV
energy without entropy = -88.55281714 energy(sigma->0) = -88.53169059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3896702E-02 (-0.1387585E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0312089 magnetization
Broyden mixing:
rms(total) = 0.51322E-02 rms(broyden)= 0.51286E-02
rms(prec ) = 0.10128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5614
3.7561 2.5953 1.8892 1.0362 1.0362 1.0584 1.0584 0.8114 0.8114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.76767498
-Hartree energ DENC = -2899.42747304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.30261932
PAW double counting = 5228.13889937 -5166.53174093
entropy T*S EENTRO = 0.03189221
eigenvalues EBANDS = -559.44204713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.52502402 eV
energy without entropy = -88.55691624 energy(sigma->0) = -88.53565476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2149551E-02 (-0.2421488E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0309903 magnetization
Broyden mixing:
rms(total) = 0.28282E-02 rms(broyden)= 0.28274E-02
rms(prec ) = 0.60851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6851
4.7479 2.6141 2.2587 1.2823 1.0837 1.0837 0.9940 0.9940 0.8963 0.8963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.76767498
-Hartree energ DENC = -2899.85759083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.30423139
PAW double counting = 5228.26711493 -5166.66004137
entropy T*S EENTRO = 0.03182109
eigenvalues EBANDS = -559.01553495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.52717357 eV
energy without entropy = -88.55899466 energy(sigma->0) = -88.53778060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2136830E-02 (-0.4196613E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0308928 magnetization
Broyden mixing:
rms(total) = 0.28701E-02 rms(broyden)= 0.28676E-02
rms(prec ) = 0.43691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7341
5.5824 2.6024 2.4778 1.5417 1.0893 1.0893 1.0582 1.0582 0.8152 0.8804
0.8804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.76767498
-Hartree energ DENC = -2900.26131245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.30900765
PAW double counting = 5230.46597477 -5168.86008750
entropy T*S EENTRO = 0.03168611
eigenvalues EBANDS = -558.61740516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.52931040 eV
energy without entropy = -88.56099651 energy(sigma->0) = -88.53987244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 941
total energy-change (2. order) :-0.6605406E-03 (-0.1567038E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0308077 magnetization
Broyden mixing:
rms(total) = 0.17837E-02 rms(broyden)= 0.17822E-02
rms(prec ) = 0.27917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7530
5.9604 2.8071 2.4302 1.5723 1.1679 1.1679 0.8649 0.8649 1.0211 1.0211
1.0791 1.0791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.76767498
-Hartree energ DENC = -2900.29147274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.30689460
PAW double counting = 5230.89532141 -5169.28959989
entropy T*S EENTRO = 0.03168147
eigenvalues EBANDS = -558.58562197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.52997094 eV
energy without entropy = -88.56165241 energy(sigma->0) = -88.54053143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.5012179E-03 (-0.8962162E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0310031 magnetization
Broyden mixing:
rms(total) = 0.11120E-02 rms(broyden)= 0.11106E-02
rms(prec ) = 0.16358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7783
6.5600 3.0916 2.4230 1.9946 0.8521 0.8521 1.0374 1.1077 1.1077 1.0166
1.0166 1.0291 1.0291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.76767498
-Hartree energ DENC = -2900.23309546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.30181842
PAW double counting = 5229.90287360 -5168.29629662
entropy T*S EENTRO = 0.03173327
eigenvalues EBANDS = -558.64033155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.53047216 eV
energy without entropy = -88.56220543 energy(sigma->0) = -88.54104992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) :-0.1848690E-03 (-0.2422996E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0310759 magnetization
Broyden mixing:
rms(total) = 0.67746E-03 rms(broyden)= 0.67708E-03
rms(prec ) = 0.10072E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8636
7.1898 3.5865 2.4176 2.4176 1.4416 1.0557 1.0557 1.1209 1.1209 1.0492
1.0492 0.8538 0.8662 0.8662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.76767498
-Hartree energ DENC = -2900.22426792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.30048233
PAW double counting = 5229.64950293 -5168.04290388
entropy T*S EENTRO = 0.03172105
eigenvalues EBANDS = -558.64801770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.53065703 eV
energy without entropy = -88.56237808 energy(sigma->0) = -88.54123071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 525
total energy-change (2. order) :-0.1457819E-03 (-0.2192876E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0310483 magnetization
Broyden mixing:
rms(total) = 0.42507E-03 rms(broyden)= 0.42467E-03
rms(prec ) = 0.60709E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8627
7.4322 4.0005 2.5245 2.3965 1.6318 1.0660 1.0660 0.8654 0.8654 0.9292
0.9292 1.0642 1.0642 1.0531 1.0531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.76767498
-Hartree energ DENC = -2900.23549641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.30104010
PAW double counting = 5230.13127466 -5168.52482355
entropy T*S EENTRO = 0.03170796
eigenvalues EBANDS = -558.63733175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.53080281 eV
energy without entropy = -88.56251078 energy(sigma->0) = -88.54137213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 509
total energy-change (2. order) :-0.4020921E-04 (-0.3791561E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0309955 magnetization
Broyden mixing:
rms(total) = 0.18302E-03 rms(broyden)= 0.18267E-03
rms(prec ) = 0.28601E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8756
7.6135 4.2205 2.6616 2.4119 1.6805 1.0920 1.0920 1.1272 1.1272 1.1094
1.1094 1.0361 1.0361 0.8653 0.8653 0.9622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.76767498
-Hartree energ DENC = -2900.23896413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.30150393
PAW double counting = 5230.31483260 -5168.70849225
entropy T*S EENTRO = 0.03170435
eigenvalues EBANDS = -558.63425369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.53084302 eV
energy without entropy = -88.56254737 energy(sigma->0) = -88.54141114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.3462935E-04 (-0.5715529E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0309563 magnetization
Broyden mixing:
rms(total) = 0.22556E-03 rms(broyden)= 0.22541E-03
rms(prec ) = 0.29882E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9334
7.8115 4.7675 2.9681 2.5451 2.1652 1.5934 1.0562 1.0562 1.0668 1.0668
1.1059 1.1059 0.9822 0.9822 0.8611 0.8611 0.8721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.76767498
-Hartree energ DENC = -2900.23515936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.30156733
PAW double counting = 5230.17614451 -5168.56984275
entropy T*S EENTRO = 0.03170549
eigenvalues EBANDS = -558.63811903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.53087765 eV
energy without entropy = -88.56258314 energy(sigma->0) = -88.54144615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.1001666E-04 (-0.1725246E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0309687 magnetization
Broyden mixing:
rms(total) = 0.12801E-03 rms(broyden)= 0.12797E-03
rms(prec ) = 0.16545E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8976
7.8413 4.8931 3.0499 2.5767 2.2310 1.5837 1.0708 1.0708 1.0583 1.0583
1.0857 1.0857 0.8650 0.8650 0.9014 0.9014 1.0091 1.0091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.76767498
-Hartree energ DENC = -2900.23225895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.30144114
PAW double counting = 5230.07149720 -5168.46519058
entropy T*S EENTRO = 0.03170419
eigenvalues EBANDS = -558.64090684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.53088767 eV
energy without entropy = -88.56259186 energy(sigma->0) = -88.54145573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.9310024E-06 (-0.5779929E-07)
number of electron 50.0000000 magnetization
augmentation part 2.0309687 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.76767498
-Hartree energ DENC = -2900.23374771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.30147891
PAW double counting = 5230.06713991 -5168.46084400
entropy T*S EENTRO = 0.03170334
eigenvalues EBANDS = -558.63944523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.53088860 eV
energy without entropy = -88.56259194 energy(sigma->0) = -88.54145638
--------------------------------------------------------------------------------------------------------
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 -79.4676 2 -79.4841 3 -79.5555 4 -80.4275 5 -93.0980
6 -93.1893 7 -93.2334 8 -93.4096 9 -39.6066 10 -39.4764
11 -39.5838 12 -39.5019 13 -39.3234 14 -39.2598 15 -39.2180
16 -39.6533 17 -39.7062 18 -44.1295
E-fermi : -5.5792 XC(G=0): -2.6644 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6387 2.00000
2 -23.8053 2.00000
3 -23.3364 2.00000
4 -22.9620 2.00000
5 -14.2901 2.00000
6 -13.4702 2.00000
7 -12.8212 2.00000
8 -11.5954 2.00000
9 -10.3602 2.00000
10 -9.9150 2.00000
11 -9.2621 2.00000
12 -9.0914 2.00000
13 -8.7801 2.00000
14 -8.7139 2.00000
15 -8.3407 2.00000
16 -8.0845 2.00000
17 -7.8350 2.00000
18 -7.4269 2.00000
19 -7.0797 2.00000
20 -7.0647 2.00000
21 -6.7920 2.00000
22 -6.1915 2.00013
23 -5.9508 2.02460
24 -5.7755 2.04617
25 -5.7220 1.92932
26 -1.3291 -0.00000
27 -0.0295 0.00000
28 0.4092 0.00000
29 0.5820 0.00000
30 0.6447 0.00000
31 0.8598 0.00000
32 1.2807 0.00000
33 1.4279 0.00000
34 1.5486 0.00000
35 1.6457 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6392 2.00000
2 -23.8057 2.00000
3 -23.3369 2.00000
4 -22.9626 2.00000
5 -14.2905 2.00000
6 -13.4705 2.00000
7 -12.8215 2.00000
8 -11.5960 2.00000
9 -10.3592 2.00000
10 -9.9153 2.00000
11 -9.2642 2.00000
12 -9.0921 2.00000
13 -8.7802 2.00000
14 -8.7136 2.00000
15 -8.3411 2.00000
16 -8.0850 2.00000
17 -7.8364 2.00000
18 -7.4277 2.00000
19 -7.0809 2.00000
20 -7.0657 2.00000
21 -6.7934 2.00000
22 -6.1927 2.00013
23 -5.9442 2.02699
24 -5.7813 2.05232
25 -5.7257 1.94132
26 -1.3219 -0.00000
27 0.0678 0.00000
28 0.4136 0.00000
29 0.6604 0.00000
30 0.6656 0.00000
31 0.7836 0.00000
32 1.0217 0.00000
33 1.4168 0.00000
34 1.4808 0.00000
35 1.6099 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.6392 2.00000
2 -23.8057 2.00000
3 -23.3368 2.00000
4 -22.9626 2.00000
5 -14.2889 2.00000
6 -13.4719 2.00000
7 -12.8237 2.00000
8 -11.5954 2.00000
9 -10.3547 2.00000
10 -9.9135 2.00000
11 -9.2622 2.00000
12 -9.1044 2.00000
13 -8.7783 2.00000
14 -8.7139 2.00000
15 -8.3448 2.00000
16 -8.0862 2.00000
17 -7.8347 2.00000
18 -7.4282 2.00000
19 -7.0792 2.00000
20 -7.0556 2.00000
21 -6.7880 2.00000
22 -6.1942 2.00012
23 -5.9548 2.02324
24 -5.7836 2.05452
25 -5.7142 1.90163
26 -1.3124 -0.00000
27 -0.0922 0.00000
28 0.3351 0.00000
29 0.5618 0.00000
30 0.6849 0.00000
31 1.0035 0.00000
32 1.1916 0.00000
33 1.3736 0.00000
34 1.4825 0.00000
35 1.5958 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6392 2.00000
2 -23.8058 2.00000
3 -23.3368 2.00000
4 -22.9625 2.00000
5 -14.2906 2.00000
6 -13.4704 2.00000
7 -12.8214 2.00000
8 -11.5960 2.00000
9 -10.3601 2.00000
10 -9.9153 2.00000
11 -9.2629 2.00000
12 -9.0913 2.00000
13 -8.7818 2.00000
14 -8.7145 2.00000
15 -8.3412 2.00000
16 -8.0837 2.00000
17 -7.8363 2.00000
18 -7.4275 2.00000
19 -7.0813 2.00000
20 -7.0656 2.00000
21 -6.7919 2.00000
22 -6.1928 2.00013
23 -5.9521 2.02414
24 -5.7751 2.04571
25 -5.7232 1.93334
26 -1.3292 -0.00000
27 0.0455 0.00000
28 0.4373 0.00000
29 0.5133 0.00000
30 0.7063 0.00000
31 0.9459 0.00000
32 1.0350 0.00000
33 1.3641 0.00000
34 1.5476 0.00000
35 1.6214 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.6392 2.00000
2 -23.8057 2.00000
3 -23.3367 2.00000
4 -22.9625 2.00000
5 -14.2888 2.00000
6 -13.4719 2.00000
7 -12.8237 2.00000
8 -11.5956 2.00000
9 -10.3534 2.00000
10 -9.9132 2.00000
11 -9.2638 2.00000
12 -9.1046 2.00000
13 -8.7779 2.00000
14 -8.7129 2.00000
15 -8.3447 2.00000
16 -8.0862 2.00000
17 -7.8356 2.00000
18 -7.4280 2.00000
19 -7.0797 2.00000
20 -7.0556 2.00000
21 -6.7888 2.00000
22 -6.1948 2.00012
23 -5.9475 2.02577
24 -5.7883 2.05845
25 -5.7177 1.91436
26 -1.3087 -0.00000
27 -0.0334 0.00000
28 0.4618 0.00000
29 0.5452 0.00000
30 0.7864 0.00000
31 0.8812 0.00000
32 1.1000 0.00000
33 1.2927 0.00000
34 1.4618 0.00000
35 1.5112 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.6392 2.00000
2 -23.8056 2.00000
3 -23.3368 2.00000
4 -22.9626 2.00000
5 -14.2889 2.00000
6 -13.4719 2.00000
7 -12.8236 2.00000
8 -11.5956 2.00000
9 -10.3544 2.00000
10 -9.9133 2.00000
11 -9.2625 2.00000
12 -9.1038 2.00000
13 -8.7794 2.00000
14 -8.7139 2.00000
15 -8.3448 2.00000
16 -8.0848 2.00000
17 -7.8354 2.00000
18 -7.4281 2.00000
19 -7.0800 2.00000
20 -7.0555 2.00000
21 -6.7872 2.00000
22 -6.1950 2.00012
23 -5.9554 2.02305
24 -5.7824 2.05338
25 -5.7147 1.90336
26 -1.3132 -0.00000
27 -0.0799 0.00000
28 0.4282 0.00000
29 0.6375 0.00000
30 0.7530 0.00000
31 0.9284 0.00000
32 1.0189 0.00000
33 1.2887 0.00000
34 1.3528 0.00000
35 1.6325 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.6392 2.00000
2 -23.8057 2.00000
3 -23.3368 2.00000
4 -22.9625 2.00000
5 -14.2904 2.00000
6 -13.4705 2.00000
7 -12.8214 2.00000
8 -11.5961 2.00000
9 -10.3588 2.00000
10 -9.9152 2.00000
11 -9.2645 2.00000
12 -9.0916 2.00000
13 -8.7813 2.00000
14 -8.7136 2.00000
15 -8.3411 2.00000
16 -8.0836 2.00000
17 -7.8371 2.00000
18 -7.4275 2.00000
19 -7.0817 2.00000
20 -7.0656 2.00000
21 -6.7926 2.00000
22 -6.1932 2.00013
23 -5.9449 2.02674
24 -5.7803 2.05132
25 -5.7261 1.94262
26 -1.3221 -0.00000
27 0.1017 0.00000
28 0.4383 0.00000
29 0.6441 0.00000
30 0.6901 0.00000
31 0.8887 0.00000
32 1.1884 0.00000
33 1.2722 0.00000
34 1.3821 0.00000
35 1.5530 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.6388 2.00000
2 -23.8053 2.00000
3 -23.3364 2.00000
4 -22.9622 2.00000
5 -14.2886 2.00000
6 -13.4717 2.00000
7 -12.8233 2.00000
8 -11.5953 2.00000
9 -10.3529 2.00000
10 -9.9127 2.00000
11 -9.2638 2.00000
12 -9.1038 2.00000
13 -8.7787 2.00000
14 -8.7125 2.00000
15 -8.3442 2.00000
16 -8.0845 2.00000
17 -7.8359 2.00000
18 -7.4273 2.00000
19 -7.0801 2.00000
20 -7.0547 2.00000
21 -6.7874 2.00000
22 -6.1949 2.00012
23 -5.9477 2.02571
24 -5.7867 2.05722
25 -5.7175 1.91372
26 -1.3091 -0.00000
27 -0.0304 0.00000
28 0.5102 0.00000
29 0.5724 0.00000
30 0.7949 0.00000
31 1.0151 0.00000
32 1.1953 0.00000
33 1.2485 0.00000
34 1.3404 0.00000
35 1.5639 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
13.644 -16.715 -0.046 -0.022 0.004 0.058 0.027 -0.005
-16.715 20.508 0.059 0.028 -0.005 -0.074 -0.035 0.006
-0.046 0.059 -10.209 0.012 -0.035 12.605 -0.016 0.047
-0.022 0.028 0.012 -10.211 0.060 -0.016 12.607 -0.081
0.004 -0.005 -0.035 0.060 -10.297 0.047 -0.081 12.723
0.058 -0.074 12.605 -0.016 0.047 -15.481 0.022 -0.063
0.027 -0.035 -0.016 12.607 -0.081 0.022 -15.484 0.109
-0.005 0.006 0.047 -0.081 12.723 -0.063 0.109 -15.640
total augmentation occupancy for first ion, spin component: 1
2.985 0.559 0.159 0.072 -0.013 0.064 0.029 -0.005
0.559 0.137 0.152 0.070 -0.012 0.030 0.014 -0.002
0.159 0.152 2.254 -0.015 0.068 0.278 -0.014 0.049
0.072 0.070 -0.015 2.275 -0.115 -0.014 0.284 -0.084
-0.013 -0.012 0.068 -0.115 2.431 0.049 -0.084 0.401
0.064 0.030 0.278 -0.014 0.049 0.039 -0.004 0.014
0.029 0.014 -0.014 0.284 -0.084 -0.004 0.041 -0.023
-0.005 -0.002 0.049 -0.084 0.401 0.014 -0.023 0.074
------------------------ 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 -92.51810 1208.10808 -186.82441 -96.21159 -88.96835 -642.95237
Hartree 692.42581 1579.14069 628.66728 -61.21868 -41.19400 -453.12911
E(xc) -202.80922 -201.67102 -203.03714 -0.20616 -0.14664 -0.46588
Local -1189.28220 -3326.46276 -1035.72814 155.30223 122.61478 1080.75141
n-local 12.11135 14.87423 16.69687 -0.49411 -1.59627 0.37364
augment 8.28097 5.73395 8.15958 0.46362 0.49033 0.55578
Kinetic 757.04270 698.00246 761.53450 7.93046 8.55562 12.08819
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2156438 -14.7413144 -2.9984081 5.5657756 -0.2445268 -2.7783489
in kB -11.5607409 -23.6181997 -4.8039816 8.9173595 -0.3917753 -4.4514077
external PRESSURE = -13.3276407 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
-----------------------------------------------------------------------------------------------
-.338E+02 0.184E+03 0.627E+02 0.353E+02 -.203E+03 -.716E+02 -.159E+01 0.192E+02 0.900E+01 0.924E-04 -.444E-03 -.935E-04
-.727E+02 -.439E+02 0.136E+03 0.726E+02 0.444E+02 -.149E+03 -.700E+00 0.161E+00 0.132E+02 0.305E-03 0.596E-03 -.420E-03
0.395E+02 0.521E+02 -.150E+03 -.302E+02 -.538E+02 0.164E+03 -.933E+01 0.242E+01 -.140E+02 -.157E-03 0.927E-04 0.332E-03
0.563E+02 -.135E+03 0.784E+01 -.456E+02 0.124E+03 -.243E+02 -.103E+02 0.133E+02 0.148E+02 0.756E-04 0.411E-03 -.263E-03
0.115E+03 0.136E+03 -.144E+02 -.117E+03 -.137E+03 0.138E+02 0.246E+01 0.146E+01 0.245E+00 -.292E-04 -.760E-04 0.674E-04
-.164E+03 0.559E+02 0.347E+02 0.167E+03 -.588E+02 -.332E+02 -.365E+01 0.343E+01 -.156E+01 0.933E-04 0.489E-05 -.697E-04
0.977E+02 -.471E+02 -.142E+03 -.101E+03 0.476E+02 0.147E+03 0.197E+01 -.282E+01 -.228E+01 0.262E-05 -.906E-04 0.116E-03
-.932E+01 -.121E+03 0.532E+02 0.189E+02 0.128E+03 -.551E+02 -.940E+01 -.706E+01 0.204E+01 0.321E-04 0.300E-03 -.242E-03
0.102E+02 0.402E+02 -.282E+02 -.102E+02 -.423E+02 0.298E+02 0.336E-01 0.247E+01 -.178E+01 -.208E-04 -.678E-04 -.481E-05
0.442E+02 0.149E+02 0.267E+02 -.463E+02 -.149E+02 -.283E+02 0.233E+01 0.136E-01 0.193E+01 -.466E-04 -.404E-04 -.904E-06
-.315E+02 0.258E+02 0.341E+02 0.326E+02 -.270E+02 -.362E+02 -.135E+01 0.169E+01 0.218E+01 0.371E-04 -.415E-04 -.263E-04
-.429E+02 0.475E+01 -.290E+02 0.446E+02 -.439E+01 0.311E+02 -.188E+01 -.165E+00 -.239E+01 0.613E-04 0.367E-05 0.188E-04
0.493E+02 -.248E+01 -.166E+02 -.517E+02 0.246E+01 0.167E+02 0.288E+01 0.457E+00 -.312E+00 -.368E-04 -.134E-04 0.269E-04
-.811E+01 -.133E+02 -.487E+02 0.909E+01 0.139E+02 0.507E+02 -.123E+01 -.352E+00 -.267E+01 0.119E-04 0.122E-04 0.325E-04
0.167E+02 -.295E+02 0.235E+02 -.166E+02 0.289E+02 -.237E+02 0.114E+01 -.117E+01 0.390E+00 0.815E-04 0.185E-04 -.734E-05
-.181E+02 -.253E+02 0.374E+02 0.199E+02 0.266E+02 -.407E+02 -.124E+01 -.119E+01 0.279E+01 -.242E-04 0.338E-04 0.572E-04
-.333E+02 -.265E+02 -.239E+02 0.345E+02 0.273E+02 0.260E+02 -.151E+01 -.685E+00 -.253E+01 -.109E-04 0.443E-04 -.743E-04
0.160E+02 -.936E+02 0.150E+02 -.163E+02 0.979E+02 -.163E+02 0.235E+00 -.657E+01 0.190E+01 0.319E-04 0.128E-03 -.729E-04
-----------------------------------------------------------------------------------------------
0.311E+02 -.246E+02 -.210E+02 0.639E-13 -.853E-13 -.114E-12 -.311E+02 0.246E+02 0.210E+02 0.500E-03 0.872E-03 -.623E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69866 2.27693 4.81684 -0.059562 0.216984 0.131472
5.48751 4.71589 3.85414 -0.768521 0.666483 0.325229
3.31618 3.72940 6.63659 -0.008029 0.729129 -0.247273
3.22715 6.33298 5.84574 0.443054 2.398250 -1.660286
3.31468 2.36757 5.72532 0.106574 -0.161030 -0.385530
6.00448 3.19468 4.36878 -0.540257 0.444371 0.016692
2.79083 5.28881 6.96256 -0.899375 -2.256892 2.461947
5.09216 6.40439 4.00648 0.211591 0.067527 0.170113
3.29133 1.14464 6.61088 -0.005280 0.358294 -0.131855
2.14269 2.36365 4.77119 0.222897 0.010294 0.251106
6.67263 2.39496 3.27506 -0.208430 0.510093 0.109176
6.93971 3.30015 5.54952 -0.213180 0.191430 -0.265834
1.28055 5.10082 7.10290 0.513178 0.442808 -0.182779
3.42901 5.52340 8.33055 -0.252739 0.241287 -0.630805
3.73015 7.56468 3.82684 1.278347 -1.826248 0.279851
5.67279 6.91840 2.77113 0.534650 0.054193 -0.501269
5.83399 6.78117 5.26817 -0.276406 0.148990 -0.410187
3.17637 7.32265 5.58790 -0.078513 -2.235964 0.670233
-----------------------------------------------------------------------------------
total drift: -0.004165 -0.018822 0.002769
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.5308885983 eV
energy without entropy= -88.5625919373 energy(sigma->0) = -88.54145638
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.958 0.005 4.201
2 1.233 2.919 0.004 4.156
3 1.234 2.965 0.004 4.204
4 1.234 2.975 0.007 4.215
5 0.668 0.940 0.299 1.906
6 0.666 0.914 0.278 1.858
7 0.666 0.945 0.312 1.923
8 0.677 0.856 0.166 1.698
9 0.150 0.001 0.000 0.150
10 0.150 0.001 0.000 0.150
11 0.149 0.001 0.000 0.149
12 0.149 0.001 0.000 0.150
13 0.148 0.001 0.000 0.149
14 0.148 0.001 0.000 0.149
15 0.128 0.000 0.000 0.128
16 0.155 0.001 0.000 0.155
17 0.148 0.001 0.000 0.148
18 0.131 0.005 0.000 0.136
--------------------------------------------------
tot 9.07 15.48 1.07 25.62
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.519
User time (sec): 161.591
System time (sec): 0.928
Elapsed time (sec): 162.773
Maximum memory used (kb): 895504.
Average memory used (kb): N/A
Minor page faults: 178744
Major page faults: 0
Voluntary context switches: 5484