./iterations/neb0_image04_iter286_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 09:51:14
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.469 0.260 0.491- 6 1.64 5 1.64
2 0.565 0.505 0.437- 6 1.64 8 1.65
3 0.280 0.353 0.666- 5 1.63 7 1.64
4 0.207 0.576 0.550- 18 0.97 7 1.65
5 0.326 0.231 0.567- 10 1.49 9 1.49 3 1.63 1 1.64
6 0.602 0.346 0.450- 11 1.50 12 1.50 2 1.64 1 1.64
7 0.232 0.507 0.698- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.590 0.665 0.405- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.344 0.111 0.652- 5 1.49
10 0.225 0.211 0.459- 5 1.49
11 0.652 0.297 0.318- 6 1.50
12 0.705 0.328 0.558- 6 1.50
13 0.108 0.500 0.781- 7 1.49
14 0.342 0.576 0.771- 7 1.49
15 0.471 0.743 0.452- 8 1.49
16 0.606 0.683 0.257- 8 1.49
17 0.713 0.711 0.477- 8 1.50
18 0.175 0.667 0.542- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.468552230 0.260037180 0.491142520
0.564794280 0.505312930 0.436903920
0.280101400 0.353059180 0.665881250
0.206595560 0.576082320 0.550338870
0.325698350 0.231495980 0.566555710
0.601728420 0.346498930 0.450117190
0.232202120 0.506539970 0.698001880
0.589716090 0.665228030 0.404872760
0.344384080 0.110957640 0.651975070
0.224931060 0.211316880 0.459283970
0.651529110 0.296807860 0.317806200
0.704773370 0.328494510 0.557810980
0.108159200 0.500124530 0.780977050
0.341953080 0.575764330 0.770874980
0.471037290 0.742869640 0.452165910
0.605723190 0.683326190 0.257492890
0.712844460 0.711450180 0.476649510
0.175362660 0.667151460 0.542207700
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)
0.46855223 0.26003718 0.49114252
0.56479428 0.50531293 0.43690392
0.28010140 0.35305918 0.66588125
0.20659556 0.57608232 0.55033887
0.32569835 0.23149598 0.56655571
0.60172842 0.34649893 0.45011719
0.23220212 0.50653997 0.69800188
0.58971609 0.66522803 0.40487276
0.34438408 0.11095764 0.65197507
0.22493106 0.21131688 0.45928397
0.65152911 0.29680786 0.31780620
0.70477337 0.32849451 0.55781098
0.10815920 0.50012453 0.78097705
0.34195308 0.57576433 0.77087498
0.47103729 0.74286964 0.45216591
0.60572319 0.68332619 0.25749289
0.71284446 0.71145018 0.47664951
0.17536266 0.66715146 0.54220770
position of ions in cartesian coordinates (Angst):
4.68552230 2.60037180 4.91142520
5.64794280 5.05312930 4.36903920
2.80101400 3.53059180 6.65881250
2.06595560 5.76082320 5.50338870
3.25698350 2.31495980 5.66555710
6.01728420 3.46498930 4.50117190
2.32202120 5.06539970 6.98001880
5.89716090 6.65228030 4.04872760
3.44384080 1.10957640 6.51975070
2.24931060 2.11316880 4.59283970
6.51529110 2.96807860 3.17806200
7.04773370 3.28494510 5.57810980
1.08159200 5.00124530 7.80977050
3.41953080 5.75764330 7.70874980
4.71037290 7.42869640 4.52165910
6.05723190 6.83326190 2.57492890
7.12844460 7.11450180 4.76649510
1.75362660 6.67151460 5.42207700
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1339
Maximum index for augmentation-charges 4063 (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 : 624
total energy-change (2. order) : 0.3652267E+03 (-0.1430263E+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 = 846.16730826
-Hartree energ DENC = -2640.77327512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72387459
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00503246
eigenvalues EBANDS = -272.62106973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.22668846 eV
energy without entropy = 365.22165599 energy(sigma->0) = 365.22501097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3650866E+03 (-0.3542344E+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 = 846.16730826
-Hartree energ DENC = -2640.77327512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72387459
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00357081
eigenvalues EBANDS = -637.70622584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.14007069 eV
energy without entropy = 0.13649988 energy(sigma->0) = 0.13888042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9617213E+02 (-0.9587855E+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 = 846.16730826
-Hartree energ DENC = -2640.77327512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72387459
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01990975
eigenvalues EBANDS = -733.89469443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.03205896 eV
energy without entropy = -96.05196871 energy(sigma->0) = -96.03869554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4307965E+01 (-0.4299826E+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 = 846.16730826
-Hartree energ DENC = -2640.77327512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72387459
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02510145
eigenvalues EBANDS = -738.20785096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34002378 eV
energy without entropy = -100.36512524 energy(sigma->0) = -100.34839093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8481834E-01 (-0.8479333E-01)
number of electron 50.0000011 magnetization
augmentation part 2.6906833 magnetization
Broyden mixing:
rms(total) = 0.22305E+01 rms(broyden)= 0.22294E+01
rms(prec ) = 0.27458E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.16730826
-Hartree energ DENC = -2640.77327512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72387459
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02479646
eigenvalues EBANDS = -738.29236432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.42484213 eV
energy without entropy = -100.44963859 energy(sigma->0) = -100.43310761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8756335E+01 (-0.3165756E+01)
number of electron 50.0000009 magnetization
augmentation part 2.1266598 magnetization
Broyden mixing:
rms(total) = 0.11670E+01 rms(broyden)= 0.11666E+01
rms(prec ) = 0.13034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1652
1.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.16730826
-Hartree energ DENC = -2745.41226686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.51540303
PAW double counting = 3107.91315353 -3046.35113589
entropy T*S EENTRO = 0.02484690
eigenvalues EBANDS = -630.16096745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66850728 eV
energy without entropy = -91.69335418 energy(sigma->0) = -91.67678958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8338145E+00 (-0.1833576E+00)
number of electron 50.0000008 magnetization
augmentation part 2.0398045 magnetization
Broyden mixing:
rms(total) = 0.48443E+00 rms(broyden)= 0.48434E+00
rms(prec ) = 0.59531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2550
1.1336 1.3764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.16730826
-Hartree energ DENC = -2772.07255095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.61701117
PAW double counting = 4726.03676695 -4664.59786114
entropy T*S EENTRO = 0.02598623
eigenvalues EBANDS = -604.64650445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83469274 eV
energy without entropy = -90.86067897 energy(sigma->0) = -90.84335482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4070576E+00 (-0.5409485E-01)
number of electron 50.0000009 magnetization
augmentation part 2.0593176 magnetization
Broyden mixing:
rms(total) = 0.17843E+00 rms(broyden)= 0.17839E+00
rms(prec ) = 0.24559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4274
2.1309 1.0757 1.0757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.16730826
-Hartree energ DENC = -2787.60479596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.87280048
PAW double counting = 5427.64718222 -5366.21681749
entropy T*S EENTRO = 0.02445946
eigenvalues EBANDS = -589.95292326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42763509 eV
energy without entropy = -90.45209455 energy(sigma->0) = -90.43578825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9224009E-01 (-0.1485018E-01)
number of electron 50.0000008 magnetization
augmentation part 2.0676386 magnetization
Broyden mixing:
rms(total) = 0.55571E-01 rms(broyden)= 0.55496E-01
rms(prec ) = 0.10682E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3351
2.2676 1.1265 1.1265 0.8198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.16730826
-Hartree energ DENC = -2802.30880398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.82124857
PAW double counting = 5736.33533663 -5674.95464614
entropy T*S EENTRO = 0.02620597
eigenvalues EBANDS = -576.05719550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33539500 eV
energy without entropy = -90.36160096 energy(sigma->0) = -90.34413032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1377956E-01 (-0.3622833E-02)
number of electron 50.0000008 magnetization
augmentation part 2.0598401 magnetization
Broyden mixing:
rms(total) = 0.35072E-01 rms(broyden)= 0.35062E-01
rms(prec ) = 0.71710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3486
2.2094 1.6226 1.0427 1.0427 0.8256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.16730826
-Hartree energ DENC = -2808.58820676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12239655
PAW double counting = 5781.50893876 -5720.14773391
entropy T*S EENTRO = 0.02526701
eigenvalues EBANDS = -570.04473654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32161544 eV
energy without entropy = -90.34688245 energy(sigma->0) = -90.33003778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2344729E-02 (-0.1300855E-02)
number of electron 50.0000009 magnetization
augmentation part 2.0551818 magnetization
Broyden mixing:
rms(total) = 0.30502E-01 rms(broyden)= 0.30429E-01
rms(prec ) = 0.58952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3750
2.3086 2.3086 1.0455 1.0455 0.7709 0.7709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.16730826
-Hartree energ DENC = -2812.95425174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23892096
PAW double counting = 5753.06315819 -5691.68219404
entropy T*S EENTRO = 0.02426300
eigenvalues EBANDS = -565.81631600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32396017 eV
energy without entropy = -90.34822317 energy(sigma->0) = -90.33204784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1352207E-02 (-0.4157055E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0560828 magnetization
Broyden mixing:
rms(total) = 0.15413E-01 rms(broyden)= 0.15319E-01
rms(prec ) = 0.33598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3908
2.5160 2.5160 1.1634 1.1634 0.9486 0.7140 0.7140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.16730826
-Hartree energ DENC = -2815.77029184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31126405
PAW double counting = 5733.20506824 -5671.80906199
entropy T*S EENTRO = 0.02540599
eigenvalues EBANDS = -563.09015628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32531238 eV
energy without entropy = -90.35071837 energy(sigma->0) = -90.33378104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3352608E-02 (-0.3270466E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0582114 magnetization
Broyden mixing:
rms(total) = 0.97820E-02 rms(broyden)= 0.97764E-02
rms(prec ) = 0.20487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4209
2.8390 2.4996 1.4611 1.1344 1.1344 0.8920 0.7036 0.7036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.16730826
-Hartree energ DENC = -2817.24555614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32134051
PAW double counting = 5716.64546794 -5655.23091952
entropy T*S EENTRO = 0.02472822
eigenvalues EBANDS = -561.64618545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32866499 eV
energy without entropy = -90.35339320 energy(sigma->0) = -90.33690772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3332109E-02 (-0.1505269E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0582676 magnetization
Broyden mixing:
rms(total) = 0.63915E-02 rms(broyden)= 0.63903E-02
rms(prec ) = 0.12722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6045
4.2137 2.5379 2.0027 1.1674 1.1674 1.0448 0.9296 0.6886 0.6886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.16730826
-Hartree energ DENC = -2818.73839495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34856585
PAW double counting = 5711.35546677 -5649.93927463
entropy T*S EENTRO = 0.02473088
eigenvalues EBANDS = -560.18555047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33199709 eV
energy without entropy = -90.35672798 energy(sigma->0) = -90.34024072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3257122E-02 (-0.1025338E-03)
number of electron 50.0000009 magnetization
augmentation part 2.0565780 magnetization
Broyden mixing:
rms(total) = 0.59443E-02 rms(broyden)= 0.59393E-02
rms(prec ) = 0.97508E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6281
4.6567 2.5809 2.2300 1.1326 1.1326 1.1109 1.1109 0.9208 0.7029 0.7029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.16730826
-Hartree energ DENC = -2819.76626482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35982998
PAW double counting = 5711.13732090 -5649.72305896
entropy T*S EENTRO = 0.02458207
eigenvalues EBANDS = -559.17012284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33525422 eV
energy without entropy = -90.35983629 energy(sigma->0) = -90.34344824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1869564E-02 (-0.3947877E-04)
number of electron 50.0000008 magnetization
augmentation part 2.0575412 magnetization
Broyden mixing:
rms(total) = 0.24110E-02 rms(broyden)= 0.23912E-02
rms(prec ) = 0.46585E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7284
5.6834 2.7543 2.3723 1.1677 1.1677 1.3062 1.1969 1.0260 0.9353 0.7012
0.7012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.16730826
-Hartree energ DENC = -2819.85231792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35237801
PAW double counting = 5712.01167053 -5650.59635890
entropy T*S EENTRO = 0.02484214
eigenvalues EBANDS = -559.07979710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33712378 eV
energy without entropy = -90.36196592 energy(sigma->0) = -90.34540450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1364010E-02 (-0.2718562E-04)
number of electron 50.0000008 magnetization
augmentation part 2.0574946 magnetization
Broyden mixing:
rms(total) = 0.25327E-02 rms(broyden)= 0.25318E-02
rms(prec ) = 0.36053E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7336
6.0763 2.9126 2.3730 1.9403 1.1124 1.1124 1.0363 1.0363 0.9009 0.9009
0.7011 0.7011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.16730826
-Hartree energ DENC = -2819.91496179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34861006
PAW double counting = 5712.86286037 -5651.44891690
entropy T*S EENTRO = 0.02477319
eigenvalues EBANDS = -559.01331218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33848779 eV
energy without entropy = -90.36326098 energy(sigma->0) = -90.34674552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.5131651E-03 (-0.5302232E-05)
number of electron 50.0000008 magnetization
augmentation part 2.0574121 magnetization
Broyden mixing:
rms(total) = 0.19401E-02 rms(broyden)= 0.19395E-02
rms(prec ) = 0.28812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8184
6.8016 3.2818 2.3864 2.1874 1.1680 1.1680 1.2076 1.2076 0.7012 0.7012
1.0512 0.8884 0.8884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.16730826
-Hartree energ DENC = -2819.92131587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34707566
PAW double counting = 5713.16543777 -5651.75136739
entropy T*S EENTRO = 0.02481117
eigenvalues EBANDS = -559.00610176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33900096 eV
energy without entropy = -90.36381213 energy(sigma->0) = -90.34727135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3317534E-03 (-0.1009440E-04)
number of electron 50.0000008 magnetization
augmentation part 2.0571760 magnetization
Broyden mixing:
rms(total) = 0.13580E-02 rms(broyden)= 0.13549E-02
rms(prec ) = 0.17681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7700
6.7593 3.3597 2.4605 2.0972 1.6250 1.0205 1.0205 1.1512 1.1512 0.7017
0.7017 0.9209 0.9209 0.8902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.16730826
-Hartree energ DENC = -2819.92188859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34693072
PAW double counting = 5713.14089076 -5651.72639338
entropy T*S EENTRO = 0.02474874
eigenvalues EBANDS = -559.00608040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33933271 eV
energy without entropy = -90.36408144 energy(sigma->0) = -90.34758229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.7809342E-04 (-0.2368038E-05)
number of electron 50.0000008 magnetization
augmentation part 2.0571653 magnetization
Broyden mixing:
rms(total) = 0.69818E-03 rms(broyden)= 0.69765E-03
rms(prec ) = 0.91972E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8026
7.2274 3.6732 2.4447 2.4447 1.1051 1.1051 1.4154 1.1779 1.1779 0.7022
0.7022 1.1162 0.9193 0.9193 0.9085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.16730826
-Hartree energ DENC = -2819.93246767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34764006
PAW double counting = 5712.83393604 -5651.41929652
entropy T*S EENTRO = 0.02474810
eigenvalues EBANDS = -558.99643028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33941080 eV
energy without entropy = -90.36415891 energy(sigma->0) = -90.34766017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 484
total energy-change (2. order) :-0.6152137E-04 (-0.2004387E-05)
number of electron 50.0000008 magnetization
augmentation part 2.0572017 magnetization
Broyden mixing:
rms(total) = 0.68702E-03 rms(broyden)= 0.68626E-03
rms(prec ) = 0.93729E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8184
7.4219 4.2663 2.5904 2.2545 1.4626 1.4626 0.9888 0.9888 1.1583 1.1583
0.7016 0.7016 1.1588 1.0358 0.8720 0.8720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.16730826
-Hartree energ DENC = -2819.91535251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34677933
PAW double counting = 5712.18681836 -5650.77192977
entropy T*S EENTRO = 0.02472878
eigenvalues EBANDS = -559.01297597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33947232 eV
energy without entropy = -90.36420110 energy(sigma->0) = -90.34771525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2681785E-04 (-0.4779449E-06)
number of electron 50.0000008 magnetization
augmentation part 2.0572593 magnetization
Broyden mixing:
rms(total) = 0.33881E-03 rms(broyden)= 0.33834E-03
rms(prec ) = 0.44599E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8253
7.6407 4.5296 2.6617 2.4788 1.7710 1.0865 1.0865 1.1896 1.1896 1.1641
1.1641 0.7017 0.7017 0.9837 0.9837 0.8627 0.8346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.16730826
-Hartree energ DENC = -2819.91284069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34679089
PAW double counting = 5712.22684326 -5650.81191550
entropy T*S EENTRO = 0.02474491
eigenvalues EBANDS = -559.01558146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33949914 eV
energy without entropy = -90.36424405 energy(sigma->0) = -90.34774744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1440139E-04 (-0.5301651E-06)
number of electron 50.0000008 magnetization
augmentation part 2.0571955 magnetization
Broyden mixing:
rms(total) = 0.20958E-03 rms(broyden)= 0.20923E-03
rms(prec ) = 0.28098E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8045
7.6619 4.6227 2.6835 2.5531 1.7421 1.3669 1.3669 1.0209 1.0209 1.1502
1.1502 0.7017 0.7017 1.0509 1.0509 0.9070 0.9070 0.8230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.16730826
-Hartree energ DENC = -2819.91296237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34687238
PAW double counting = 5712.16106664 -5650.74617458
entropy T*S EENTRO = 0.02474331
eigenvalues EBANDS = -559.01551838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33951354 eV
energy without entropy = -90.36425686 energy(sigma->0) = -90.34776131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4100453E-05 (-0.2169754E-06)
number of electron 50.0000008 magnetization
augmentation part 2.0571955 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.16730826
-Hartree energ DENC = -2819.90940178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34663461
PAW double counting = 5712.07921338 -5650.66426008
entropy T*S EENTRO = 0.02474380
eigenvalues EBANDS = -559.01890703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33951764 eV
energy without entropy = -90.36426144 energy(sigma->0) = -90.34776558
--------------------------------------------------------------------------------------------------------
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 -79.6231 2 -79.6104 3 -79.5720 4 -79.5164 5 -93.0447
6 -93.1028 7 -92.9129 8 -92.7568 9 -39.5726 10 -39.5949
11 -39.5711 12 -39.5431 13 -39.4467 14 -39.4235 15 -39.6710
16 -39.6709 17 -39.6768 18 -43.9713
E-fermi : -5.6595 XC(G=0): -2.6841 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1353 2.00000
2 -23.9064 2.00000
3 -23.5521 2.00000
4 -23.2552 2.00000
5 -14.1185 2.00000
6 -13.4560 2.00000
7 -12.5044 2.00000
8 -11.5009 2.00000
9 -10.4229 2.00000
10 -9.8006 2.00000
11 -9.4251 2.00000
12 -9.2220 2.00000
13 -8.7740 2.00000
14 -8.5243 2.00000
15 -8.4786 2.00000
16 -8.0318 2.00000
17 -7.8236 2.00000
18 -7.3735 2.00000
19 -7.1604 2.00000
20 -7.0131 2.00000
21 -6.7370 2.00000
22 -6.4231 2.00000
23 -6.1919 2.00109
24 -5.8579 2.04856
25 -5.8084 1.94908
26 -0.1057 0.00000
27 0.1068 0.00000
28 0.4710 0.00000
29 0.6479 0.00000
30 0.9937 0.00000
31 1.1945 0.00000
32 1.3937 0.00000
33 1.4745 0.00000
34 1.5814 0.00000
35 1.6594 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1357 2.00000
2 -23.9069 2.00000
3 -23.5526 2.00000
4 -23.2557 2.00000
5 -14.1187 2.00000
6 -13.4565 2.00000
7 -12.5045 2.00000
8 -11.5019 2.00000
9 -10.4214 2.00000
10 -9.8015 2.00000
11 -9.4244 2.00000
12 -9.2260 2.00000
13 -8.7742 2.00000
14 -8.5256 2.00000
15 -8.4753 2.00000
16 -8.0333 2.00000
17 -7.8245 2.00000
18 -7.3731 2.00000
19 -7.1607 2.00000
20 -7.0130 2.00000
21 -6.7408 2.00000
22 -6.4257 2.00000
23 -6.1918 2.00109
24 -5.8577 2.04834
25 -5.8120 1.95971
26 0.0829 0.00000
27 0.1880 0.00000
28 0.4183 0.00000
29 0.5835 0.00000
30 0.9476 0.00000
31 1.0490 0.00000
32 1.3663 0.00000
33 1.4553 0.00000
34 1.5188 0.00000
35 1.5738 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1358 2.00000
2 -23.9068 2.00000
3 -23.5525 2.00000
4 -23.2558 2.00000
5 -14.1183 2.00000
6 -13.4564 2.00000
7 -12.5060 2.00000
8 -11.5014 2.00000
9 -10.4185 2.00000
10 -9.8026 2.00000
11 -9.4316 2.00000
12 -9.2222 2.00000
13 -8.7724 2.00000
14 -8.5255 2.00000
15 -8.4741 2.00000
16 -8.0347 2.00000
17 -7.8261 2.00000
18 -7.3739 2.00000
19 -7.1621 2.00000
20 -7.0112 2.00000
21 -6.7382 2.00000
22 -6.4245 2.00000
23 -6.1946 2.00102
24 -5.8584 2.04912
25 -5.8056 1.94027
26 -0.0383 0.00000
27 0.2032 0.00000
28 0.5143 0.00000
29 0.6766 0.00000
30 0.8080 0.00000
31 1.0001 0.00000
32 1.2041 0.00000
33 1.4916 0.00000
34 1.6110 0.00000
35 1.7875 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1358 2.00000
2 -23.9069 2.00000
3 -23.5526 2.00000
4 -23.2556 2.00000
5 -14.1187 2.00000
6 -13.4562 2.00000
7 -12.5048 2.00000
8 -11.5015 2.00000
9 -10.4229 2.00000
10 -9.8012 2.00000
11 -9.4254 2.00000
12 -9.2226 2.00000
13 -8.7743 2.00000
14 -8.5251 2.00000
15 -8.4790 2.00000
16 -8.0325 2.00000
17 -7.8242 2.00000
18 -7.3741 2.00000
19 -7.1607 2.00000
20 -7.0137 2.00000
21 -6.7376 2.00000
22 -6.4238 2.00000
23 -6.1930 2.00106
24 -5.8581 2.04877
25 -5.8098 1.95311
26 -0.0600 0.00000
27 0.1353 0.00000
28 0.5927 0.00000
29 0.6670 0.00000
30 0.7267 0.00000
31 1.1995 0.00000
32 1.3448 0.00000
33 1.4319 0.00000
34 1.6397 0.00000
35 1.6725 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1357 2.00000
2 -23.9068 2.00000
3 -23.5525 2.00000
4 -23.2558 2.00000
5 -14.1182 2.00000
6 -13.4566 2.00000
7 -12.5056 2.00000
8 -11.5020 2.00000
9 -10.4167 2.00000
10 -9.8030 2.00000
11 -9.4304 2.00000
12 -9.2258 2.00000
13 -8.7721 2.00000
14 -8.5262 2.00000
15 -8.4702 2.00000
16 -8.0360 2.00000
17 -7.8264 2.00000
18 -7.3728 2.00000
19 -7.1619 2.00000
20 -7.0103 2.00000
21 -6.7411 2.00000
22 -6.4262 2.00000
23 -6.1938 2.00104
24 -5.8573 2.04788
25 -5.8085 1.94940
26 0.1604 0.00000
27 0.2472 0.00000
28 0.5096 0.00000
29 0.6067 0.00000
30 0.8245 0.00000
31 0.9789 0.00000
32 1.2404 0.00000
33 1.3217 0.00000
34 1.4602 0.00000
35 1.6269 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1356 2.00000
2 -23.9069 2.00000
3 -23.5526 2.00000
4 -23.2556 2.00000
5 -14.1183 2.00000
6 -13.4563 2.00000
7 -12.5060 2.00000
8 -11.5015 2.00000
9 -10.4182 2.00000
10 -9.8029 2.00000
11 -9.4315 2.00000
12 -9.2222 2.00000
13 -8.7722 2.00000
14 -8.5257 2.00000
15 -8.4739 2.00000
16 -8.0348 2.00000
17 -7.8262 2.00000
18 -7.3738 2.00000
19 -7.1616 2.00000
20 -7.0111 2.00000
21 -6.7383 2.00000
22 -6.4243 2.00000
23 -6.1951 2.00101
24 -5.8578 2.04849
25 -5.8063 1.94247
26 -0.0216 0.00000
27 0.2655 0.00000
28 0.5251 0.00000
29 0.6865 0.00000
30 0.8513 0.00000
31 0.9502 0.00000
32 1.2851 0.00000
33 1.3841 0.00000
34 1.5261 0.00000
35 1.6162 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1356 2.00000
2 -23.9069 2.00000
3 -23.5527 2.00000
4 -23.2556 2.00000
5 -14.1187 2.00000
6 -13.4565 2.00000
7 -12.5044 2.00000
8 -11.5020 2.00000
9 -10.4211 2.00000
10 -9.8018 2.00000
11 -9.4243 2.00000
12 -9.2261 2.00000
13 -8.7740 2.00000
14 -8.5258 2.00000
15 -8.4753 2.00000
16 -8.0336 2.00000
17 -7.8244 2.00000
18 -7.3729 2.00000
19 -7.1602 2.00000
20 -7.0129 2.00000
21 -6.7405 2.00000
22 -6.4254 2.00000
23 -6.1924 2.00108
24 -5.8566 2.04709
25 -5.8129 1.96233
26 0.0784 0.00000
27 0.2162 0.00000
28 0.5623 0.00000
29 0.6648 0.00000
30 0.8856 0.00000
31 0.9799 0.00000
32 1.2386 0.00000
33 1.3279 0.00000
34 1.5482 0.00000
35 1.6407 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1353 2.00000
2 -23.9064 2.00000
3 -23.5522 2.00000
4 -23.2553 2.00000
5 -14.1181 2.00000
6 -13.4564 2.00000
7 -12.5053 2.00000
8 -11.5016 2.00000
9 -10.4162 2.00000
10 -9.8030 2.00000
11 -9.4301 2.00000
12 -9.2255 2.00000
13 -8.7716 2.00000
14 -8.5262 2.00000
15 -8.4698 2.00000
16 -8.0358 2.00000
17 -7.8260 2.00000
18 -7.3719 2.00000
19 -7.1607 2.00000
20 -7.0096 2.00000
21 -6.7405 2.00000
22 -6.4255 2.00000
23 -6.1939 2.00104
24 -5.8559 2.04629
25 -5.8090 1.95065
26 0.1448 0.00000
27 0.2979 0.00000
28 0.5771 0.00000
29 0.6115 0.00000
30 0.9119 0.00000
31 1.0426 0.00000
32 1.0957 0.00000
33 1.3049 0.00000
34 1.4706 0.00000
35 1.6622 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
13.672 -16.752 -0.028 -0.017 0.004 0.036 0.021 -0.005
-16.752 20.555 0.036 0.021 -0.005 -0.046 -0.027 0.006
-0.028 0.036 -10.236 0.018 -0.052 12.642 -0.024 0.070
-0.017 0.021 0.018 -10.229 0.056 -0.024 12.632 -0.076
0.004 -0.005 -0.052 0.056 -10.335 0.070 -0.076 12.774
0.036 -0.046 12.642 -0.024 0.070 -15.533 0.033 -0.094
0.021 -0.027 -0.024 12.632 -0.076 0.033 -15.519 0.102
-0.005 0.006 0.070 -0.076 12.774 -0.094 0.102 -15.709
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.098 0.058 -0.015 0.039 0.023 -0.006
0.579 0.139 0.092 0.054 -0.012 0.017 0.011 -0.003
0.098 0.092 2.275 -0.041 0.108 0.284 -0.025 0.072
0.058 0.054 -0.041 2.276 -0.109 -0.025 0.276 -0.077
-0.015 -0.012 0.108 -0.109 2.480 0.072 -0.077 0.420
0.039 0.017 0.284 -0.025 0.072 0.040 -0.008 0.021
0.023 0.011 -0.025 0.276 -0.077 -0.008 0.039 -0.021
-0.006 -0.003 0.072 -0.077 0.420 0.021 -0.021 0.080
------------------------ 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 375.87207 932.70447 -462.41124 -74.73871 -128.91930 -475.97413
Hartree 1113.06002 1329.72161 377.13537 -42.17519 -87.27326 -344.13386
E(xc) -204.29463 -203.21365 -204.41934 -0.13196 -0.10899 -0.26462
Local -2079.94574 -2801.17638 -509.67864 108.00911 211.28517 810.37797
n-local 15.39224 14.96990 16.48039 -0.30480 -0.09414 0.26650
augment 8.20807 5.93521 8.16165 0.55785 0.22633 0.31813
Kinetic 760.60554 710.17343 763.41293 8.77043 4.87410 9.55346
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5693545 -3.3523576 -3.7858225 -0.0132662 -0.0100906 0.1434327
in kB -5.7187388 -5.3710714 -6.0655589 -0.0212549 -0.0161669 0.2298046
external PRESSURE = -5.7184564 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
-----------------------------------------------------------------------------------------------
-.458E+02 0.153E+03 0.596E+02 0.474E+02 -.164E+03 -.664E+02 -.147E+01 0.117E+02 0.676E+01 -.109E-03 0.256E-03 0.353E-03
-.453E+02 -.693E+02 0.450E+02 0.329E+02 0.694E+02 -.414E+02 0.125E+02 -.911E-01 -.353E+01 -.645E-03 0.499E-03 0.425E-03
0.595E+02 0.766E+02 -.149E+03 -.592E+02 -.829E+02 0.163E+03 -.344E+00 0.628E+01 -.135E+02 -.614E-03 0.492E-03 0.104E-02
0.916E+02 -.983E+02 0.102E+03 -.831E+02 0.732E+02 -.128E+03 -.849E+01 0.251E+02 0.257E+02 -.279E-04 0.931E-04 0.555E-03
0.792E+02 0.153E+03 0.564E+01 -.812E+02 -.156E+03 -.614E+01 0.213E+01 0.299E+01 0.513E+00 -.179E-02 0.112E-03 0.141E-02
-.150E+03 0.704E+02 0.414E+02 0.153E+03 -.715E+02 -.419E+02 -.360E+01 0.106E+01 0.555E+00 0.114E-02 0.160E-02 -.392E-03
0.516E+02 -.759E+02 -.155E+03 -.519E+02 0.782E+02 0.157E+03 0.354E+00 -.235E+01 -.245E+01 -.105E-03 0.134E-04 -.163E-03
-.446E+02 -.140E+03 0.463E+02 0.452E+02 0.143E+03 -.471E+02 -.639E+00 -.338E+01 0.919E+00 -.270E-03 -.446E-03 0.271E-03
0.146E+01 0.443E+02 -.265E+02 -.110E+01 -.468E+02 0.283E+02 -.417E+00 0.255E+01 -.183E+01 -.871E-04 -.157E-03 0.196E-03
0.366E+02 0.225E+02 0.330E+02 -.388E+02 -.229E+02 -.353E+02 0.214E+01 0.410E+00 0.232E+01 -.184E-03 -.102E-04 -.901E-05
-.256E+02 0.209E+02 0.422E+02 0.266E+02 -.219E+02 -.448E+02 -.103E+01 0.103E+01 0.275E+01 0.123E-03 -.639E-04 -.159E-03
-.405E+02 0.126E+02 -.270E+02 0.425E+02 -.129E+02 0.291E+02 -.211E+01 0.374E+00 -.222E+01 0.191E-03 0.383E-04 0.118E-03
0.374E+02 -.472E+01 -.356E+02 -.400E+02 0.460E+01 0.373E+02 0.260E+01 0.159E+00 -.174E+01 0.514E-04 -.993E-05 -.345E-04
-.223E+02 -.273E+02 -.380E+02 0.247E+02 0.288E+02 0.396E+02 -.234E+01 -.145E+01 -.153E+01 -.742E-04 0.257E-04 -.202E-04
0.163E+02 -.333E+02 -.202E+01 -.187E+02 0.349E+02 0.299E+01 0.247E+01 -.159E+01 -.980E+00 -.106E-03 0.668E-04 0.877E-04
-.893E+01 -.170E+02 0.411E+02 0.928E+01 0.174E+02 -.441E+02 -.318E+00 -.363E+00 0.306E+01 -.560E-06 0.817E-04 -.797E-04
-.323E+02 -.237E+02 -.122E+02 0.347E+02 0.247E+02 0.136E+02 -.251E+01 -.937E+00 -.148E+01 -.280E-05 0.101E-04 0.370E-04
0.399E+02 -.966E+02 0.150E+02 -.427E+02 0.105E+03 -.159E+02 0.271E+01 -.789E+01 0.977E+00 0.161E-03 -.378E-03 0.125E-03
-----------------------------------------------------------------------------------------------
-.157E+01 -.336E+02 -.143E+02 -.142E-13 -.128E-12 0.888E-13 0.159E+01 0.336E+02 0.143E+02 -.235E-02 0.222E-02 0.376E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68552 2.60037 4.91143 0.162344 0.135563 -0.045451
5.64794 5.05313 4.36904 0.004768 0.059777 0.037324
2.80101 3.53059 6.65881 -0.004926 -0.025200 0.025735
2.06596 5.76082 5.50339 -0.053418 -0.097032 -0.057050
3.25698 2.31496 5.66556 0.145111 0.028366 0.013228
6.01728 3.46499 4.50117 0.046799 -0.027463 0.036624
2.32202 5.06540 6.98002 0.042865 -0.105998 -0.057298
5.89716 6.65228 4.04873 -0.042699 -0.184744 0.064180
3.44384 1.10958 6.51975 -0.058982 -0.011168 -0.041185
2.24931 2.11317 4.59284 -0.104426 -0.031646 0.022175
6.51529 2.96808 3.17806 -0.084746 0.014119 0.155839
7.04773 3.28495 5.57811 -0.109464 0.032110 -0.136745
1.08159 5.00125 7.80977 0.040428 0.039892 -0.061206
3.41953 5.75764 7.70875 0.005310 0.027247 0.054635
4.71037 7.42870 4.52166 0.079345 -0.038122 -0.014611
6.05723 6.83326 2.57493 0.035051 0.047662 0.025013
7.12844 7.11450 4.76650 -0.069973 0.018766 -0.070725
1.75363 6.67151 5.42208 -0.033387 0.117871 0.049517
-----------------------------------------------------------------------------------
total drift: 0.024832 0.001161 0.006132
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3395176436 eV
energy without entropy= -90.3642614398 energy(sigma->0) = -90.34776558
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.981 0.004 4.218
2 1.230 2.981 0.004 4.215
3 1.232 2.985 0.004 4.221
4 1.242 2.954 0.010 4.207
5 0.669 0.955 0.312 1.937
6 0.666 0.949 0.310 1.925
7 0.672 0.959 0.303 1.934
8 0.685 0.971 0.202 1.858
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.151
12 0.151 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.15 15.75 1.15 26.04
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 160.681
User time (sec): 159.373
System time (sec): 1.308
Elapsed time (sec): 160.971
Maximum memory used (kb): 887828.
Average memory used (kb): N/A
Minor page faults: 191596
Major page faults: 0
Voluntary context switches: 5106