./iterations/neb0_image04_iter279_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 09:31:36
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 0.468 0.262 0.492- 6 1.63 5 1.64
2 0.563 0.506 0.434- 6 1.63 8 1.64
3 0.279 0.350 0.667- 7 1.63 5 1.63
4 0.215 0.576 0.551- 18 0.97 7 1.66
5 0.326 0.230 0.567- 10 1.48 9 1.48 3 1.63 1 1.64
6 0.600 0.348 0.450- 11 1.49 12 1.49 2 1.63 1 1.63
7 0.234 0.504 0.699- 14 1.49 13 1.49 3 1.63 4 1.66
8 0.588 0.666 0.403- 15 1.48 16 1.49 17 1.50 2 1.64
9 0.344 0.109 0.650- 5 1.48
10 0.224 0.213 0.462- 5 1.48
11 0.650 0.297 0.318- 6 1.49
12 0.703 0.332 0.557- 6 1.49
13 0.107 0.502 0.777- 7 1.49
14 0.342 0.572 0.776- 7 1.49
15 0.469 0.742 0.448- 8 1.48
16 0.610 0.685 0.256- 8 1.49
17 0.709 0.714 0.478- 8 1.50
18 0.178 0.665 0.544- 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)
0.468077600 0.261766170 0.492147870
0.563452680 0.506218800 0.433522810
0.279402260 0.350327560 0.667458410
0.215099660 0.576359630 0.551427920
0.326118160 0.230329640 0.567208620
0.600087730 0.348099020 0.449583980
0.234303650 0.503896350 0.699040970
0.588449270 0.665945060 0.403150870
0.344182320 0.108802370 0.649802520
0.223575690 0.212961000 0.462360970
0.649804760 0.296809080 0.318445850
0.702659970 0.331707360 0.556892830
0.107352710 0.502072640 0.777318740
0.342165430 0.572107230 0.776199860
0.469113090 0.741903750 0.447968350
0.609629470 0.684541310 0.256464270
0.708896430 0.713590200 0.478400930
0.177715030 0.665080570 0.543662550
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)
0.46807760 0.26176617 0.49214787
0.56345268 0.50621880 0.43352281
0.27940226 0.35032756 0.66745841
0.21509966 0.57635963 0.55142792
0.32611816 0.23032964 0.56720862
0.60008773 0.34809902 0.44958398
0.23430365 0.50389635 0.69904097
0.58844927 0.66594506 0.40315087
0.34418232 0.10880237 0.64980252
0.22357569 0.21296100 0.46236097
0.64980476 0.29680908 0.31844585
0.70265997 0.33170736 0.55689283
0.10735271 0.50207264 0.77731874
0.34216543 0.57210723 0.77619986
0.46911309 0.74190375 0.44796835
0.60962947 0.68454131 0.25646427
0.70889643 0.71359020 0.47840093
0.17771503 0.66508057 0.54366255
position of ions in cartesian coordinates (Angst):
4.68077600 2.61766170 4.92147870
5.63452680 5.06218800 4.33522810
2.79402260 3.50327560 6.67458410
2.15099660 5.76359630 5.51427920
3.26118160 2.30329640 5.67208620
6.00087730 3.48099020 4.49583980
2.34303650 5.03896350 6.99040970
5.88449270 6.65945060 4.03150870
3.44182320 1.08802370 6.49802520
2.23575690 2.12961000 4.62360970
6.49804760 2.96809080 3.18445850
7.02659970 3.31707360 5.56892830
1.07352710 5.02072640 7.77318740
3.42165430 5.72107230 7.76199860
4.69113090 7.41903750 4.47968350
6.09629470 6.84541310 2.56464270
7.08896430 7.13590200 4.78400930
1.77715030 6.65080570 5.43662550
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1335
Maximum index for augmentation-charges 4065 (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) : 0.3665783E+03 (-0.1431057E+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 = 858.62980899
-Hartree energ DENC = -2651.35422645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82000357
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00817349
eigenvalues EBANDS = -273.25025862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.57831897 eV
energy without entropy = 366.57014548 energy(sigma->0) = 366.57559447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3661461E+03 (-0.3551748E+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 = 858.62980899
-Hartree energ DENC = -2651.35422645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82000357
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00280853
eigenvalues EBANDS = -639.39099827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.43221437 eV
energy without entropy = 0.42940583 energy(sigma->0) = 0.43127819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9653258E+02 (-0.9624277E+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 = 858.62980899
-Hartree energ DENC = -2651.35422645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82000357
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02360910
eigenvalues EBANDS = -735.94437910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.10036589 eV
energy without entropy = -96.12397499 energy(sigma->0) = -96.10823559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4305155E+01 (-0.4296816E+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 = 858.62980899
-Hartree energ DENC = -2651.35422645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82000357
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02732843
eigenvalues EBANDS = -740.25325311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.40552057 eV
energy without entropy = -100.43284900 energy(sigma->0) = -100.41463005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8491230E-01 (-0.8488344E-01)
number of electron 50.0000028 magnetization
augmentation part 2.6931058 magnetization
Broyden mixing:
rms(total) = 0.22456E+01 rms(broyden)= 0.22445E+01
rms(prec ) = 0.27598E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62980899
-Hartree energ DENC = -2651.35422645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82000357
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02725082
eigenvalues EBANDS = -740.33808780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.49043287 eV
energy without entropy = -100.51768369 energy(sigma->0) = -100.49951648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8790797E+01 (-0.3150902E+01)
number of electron 50.0000024 magnetization
augmentation part 2.1304676 magnetization
Broyden mixing:
rms(total) = 0.11774E+01 rms(broyden)= 0.11770E+01
rms(prec ) = 0.13154E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1712
1.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62980899
-Hartree energ DENC = -2756.21626187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62992680
PAW double counting = 3129.04660418 -3067.49869162
entropy T*S EENTRO = 0.02595995
eigenvalues EBANDS = -631.95213322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69963559 eV
energy without entropy = -91.72559554 energy(sigma->0) = -91.70828891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8601212E+00 (-0.1840301E+00)
number of electron 50.0000022 magnetization
augmentation part 2.0435727 magnetization
Broyden mixing:
rms(total) = 0.48628E+00 rms(broyden)= 0.48617E+00
rms(prec ) = 0.59753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2578
1.1213 1.3942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62980899
-Hartree energ DENC = -2783.24849287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.76237429
PAW double counting = 4782.75769762 -4721.34369141
entropy T*S EENTRO = 0.02531437
eigenvalues EBANDS = -606.05767656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83951438 eV
energy without entropy = -90.86482874 energy(sigma->0) = -90.84795250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4116321E+00 (-0.5423736E-01)
number of electron 50.0000023 magnetization
augmentation part 2.0623254 magnetization
Broyden mixing:
rms(total) = 0.18092E+00 rms(broyden)= 0.18088E+00
rms(prec ) = 0.24868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4124
2.1065 1.0653 1.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62980899
-Hartree energ DENC = -2798.98552206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.03174924
PAW double counting = 5503.97919427 -5442.57741289
entropy T*S EENTRO = 0.02474762
eigenvalues EBANDS = -591.16559864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42788227 eV
energy without entropy = -90.45262989 energy(sigma->0) = -90.43613147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9025854E-01 (-0.1584457E-01)
number of electron 50.0000022 magnetization
augmentation part 2.0721532 magnetization
Broyden mixing:
rms(total) = 0.59904E-01 rms(broyden)= 0.59797E-01
rms(prec ) = 0.11265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3236
2.2605 1.1226 1.1226 0.7887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62980899
-Hartree energ DENC = -2813.24492035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95550130
PAW double counting = 5822.83194809 -5761.47874512
entropy T*S EENTRO = 0.02619314
eigenvalues EBANDS = -577.69256097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33762372 eV
energy without entropy = -90.36381686 energy(sigma->0) = -90.34635477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1609756E-01 (-0.3639378E-02)
number of electron 50.0000022 magnetization
augmentation part 2.0643675 magnetization
Broyden mixing:
rms(total) = 0.35756E-01 rms(broyden)= 0.35746E-01
rms(prec ) = 0.72532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3558
2.1872 1.7368 1.0477 1.0477 0.7598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62980899
-Hartree energ DENC = -2819.76467925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27395228
PAW double counting = 5874.98819184 -5813.65726741
entropy T*S EENTRO = 0.02454818
eigenvalues EBANDS = -571.45123199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32152616 eV
energy without entropy = -90.34607434 energy(sigma->0) = -90.32970889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1943582E-02 (-0.1582972E-02)
number of electron 50.0000023 magnetization
augmentation part 2.0579190 magnetization
Broyden mixing:
rms(total) = 0.27545E-01 rms(broyden)= 0.27497E-01
rms(prec ) = 0.53730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3942
2.3381 2.3381 1.0426 1.0426 0.8019 0.8019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62980899
-Hartree energ DENC = -2824.78358617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41855989
PAW double counting = 5846.34831491 -5785.00142979
entropy T*S EENTRO = 0.02405141
eigenvalues EBANDS = -566.59434018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32346974 eV
energy without entropy = -90.34752115 energy(sigma->0) = -90.33148688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2456227E-02 (-0.3647176E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0601949 magnetization
Broyden mixing:
rms(total) = 0.17343E-01 rms(broyden)= 0.17271E-01
rms(prec ) = 0.35369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3943
2.5112 2.5112 1.1837 1.1837 0.9712 0.6995 0.6995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62980899
-Hartree energ DENC = -2827.24110752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46611078
PAW double counting = 5815.68203700 -5754.31414681
entropy T*S EENTRO = 0.02499919
eigenvalues EBANDS = -564.20877880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32592597 eV
energy without entropy = -90.35092516 energy(sigma->0) = -90.33425903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2980607E-02 (-0.3640342E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0629200 magnetization
Broyden mixing:
rms(total) = 0.11781E-01 rms(broyden)= 0.11764E-01
rms(prec ) = 0.22094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3932
2.7608 2.4560 1.3365 1.1342 1.1342 0.9276 0.6980 0.6980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62980899
-Hartree energ DENC = -2828.60355565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47692944
PAW double counting = 5798.57876499 -5737.19510181
entropy T*S EENTRO = 0.02424844
eigenvalues EBANDS = -562.87515217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32890657 eV
energy without entropy = -90.35315501 energy(sigma->0) = -90.33698939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3068283E-02 (-0.1960595E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0616125 magnetization
Broyden mixing:
rms(total) = 0.58056E-02 rms(broyden)= 0.58026E-02
rms(prec ) = 0.12683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5736
4.0801 2.4754 2.0386 1.1467 1.1467 1.0081 0.9092 0.6787 0.6787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62980899
-Hartree energ DENC = -2830.25334217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51847434
PAW double counting = 5802.41838171 -5741.03690979
entropy T*S EENTRO = 0.02435244
eigenvalues EBANDS = -561.26789158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33197486 eV
energy without entropy = -90.35632729 energy(sigma->0) = -90.34009234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3030757E-02 (-0.1163749E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0599719 magnetization
Broyden mixing:
rms(total) = 0.64735E-02 rms(broyden)= 0.64681E-02
rms(prec ) = 0.10391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6002
4.4446 2.5472 2.3410 1.1405 1.1405 1.0355 1.0355 0.9330 0.6919 0.6919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62980899
-Hartree energ DENC = -2831.28602838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52672945
PAW double counting = 5800.88691854 -5739.50464864
entropy T*S EENTRO = 0.02420757
eigenvalues EBANDS = -560.24714434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33500561 eV
energy without entropy = -90.35921318 energy(sigma->0) = -90.34307480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.1976801E-02 (-0.5991768E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0612274 magnetization
Broyden mixing:
rms(total) = 0.36777E-02 rms(broyden)= 0.36606E-02
rms(prec ) = 0.64127E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7074
5.6531 2.7082 2.3347 1.6986 1.1032 1.1032 0.9437 0.9437 0.9078 0.6924
0.6924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62980899
-Hartree energ DENC = -2831.40478830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51903800
PAW double counting = 5800.02044865 -5738.63621786
entropy T*S EENTRO = 0.02445499
eigenvalues EBANDS = -560.12487808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33698241 eV
energy without entropy = -90.36143741 energy(sigma->0) = -90.34513408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1463427E-02 (-0.3988496E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0615767 magnetization
Broyden mixing:
rms(total) = 0.41713E-02 rms(broyden)= 0.41697E-02
rms(prec ) = 0.56377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6615
5.8055 2.8841 2.2124 1.9731 1.1255 1.1255 0.8320 0.8320 0.9583 0.8229
0.6836 0.6836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62980899
-Hartree energ DENC = -2831.36648860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50839401
PAW double counting = 5797.52999347 -5736.14527352
entropy T*S EENTRO = 0.02435443
eigenvalues EBANDS = -560.15438584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33844584 eV
energy without entropy = -90.36280027 energy(sigma->0) = -90.34656399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.4823493E-03 (-0.7909198E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0614263 magnetization
Broyden mixing:
rms(total) = 0.23000E-02 rms(broyden)= 0.22996E-02
rms(prec ) = 0.32279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7079
6.2572 2.9710 2.3630 1.5326 1.5326 1.0552 1.0552 1.1600 1.1600 0.6902
0.6902 0.8678 0.8678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62980899
-Hartree energ DENC = -2831.38170848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50728672
PAW double counting = 5798.75693675 -5737.37239483
entropy T*S EENTRO = 0.02434759
eigenvalues EBANDS = -560.13835613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33892819 eV
energy without entropy = -90.36327578 energy(sigma->0) = -90.34704405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3879282E-03 (-0.2131819E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0607924 magnetization
Broyden mixing:
rms(total) = 0.18561E-02 rms(broyden)= 0.18519E-02
rms(prec ) = 0.24194E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7364
6.6351 3.2905 2.4183 2.2269 1.0202 1.0202 1.1232 1.1232 1.0976 1.0976
1.0127 0.8635 0.6902 0.6902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62980899
-Hartree energ DENC = -2831.44510564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51093158
PAW double counting = 5801.24330157 -5739.85944594
entropy T*S EENTRO = 0.02430327
eigenvalues EBANDS = -560.07826114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33931612 eV
energy without entropy = -90.36361939 energy(sigma->0) = -90.34741721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.1510832E-03 (-0.2557917E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0608725 magnetization
Broyden mixing:
rms(total) = 0.11131E-02 rms(broyden)= 0.11130E-02
rms(prec ) = 0.14182E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7757
7.1532 3.7002 2.4165 2.4165 1.1127 1.1127 1.1612 1.1612 1.2063 1.2063
0.9758 0.6909 0.6909 0.8154 0.8154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62980899
-Hartree energ DENC = -2831.43621732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51005622
PAW double counting = 5800.62854253 -5739.24440421
entropy T*S EENTRO = 0.02431628
eigenvalues EBANDS = -560.08672089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33946720 eV
energy without entropy = -90.36378348 energy(sigma->0) = -90.34757263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.7655809E-04 (-0.2470783E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0609187 magnetization
Broyden mixing:
rms(total) = 0.52925E-03 rms(broyden)= 0.52771E-03
rms(prec ) = 0.80564E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8223
7.4698 4.2595 2.6273 2.2550 1.9274 1.0964 1.0964 1.1097 1.1097 1.1178
1.0268 1.0268 0.6901 0.6901 0.8269 0.8269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62980899
-Hartree energ DENC = -2831.42925976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50972625
PAW double counting = 5800.01174172 -5738.62759711
entropy T*S EENTRO = 0.02429923
eigenvalues EBANDS = -560.09341428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33954376 eV
energy without entropy = -90.36384299 energy(sigma->0) = -90.34764350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.5122137E-04 (-0.5345378E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0609296 magnetization
Broyden mixing:
rms(total) = 0.16099E-03 rms(broyden)= 0.15923E-03
rms(prec ) = 0.24520E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8552
7.7369 4.5872 2.7848 2.4922 2.1326 1.0964 1.0964 1.3709 1.1227 1.1227
0.6902 0.6902 0.9889 0.9889 0.8973 0.8703 0.8703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62980899
-Hartree energ DENC = -2831.43121951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51014000
PAW double counting = 5799.87793929 -5738.49388638
entropy T*S EENTRO = 0.02431742
eigenvalues EBANDS = -560.09184599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33959498 eV
energy without entropy = -90.36391240 energy(sigma->0) = -90.34770079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1647197E-04 (-0.3447013E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0609670 magnetization
Broyden mixing:
rms(total) = 0.10392E-03 rms(broyden)= 0.10372E-03
rms(prec ) = 0.14744E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8333
7.7614 4.8004 2.8448 2.5256 2.0226 1.1095 1.1095 1.1438 1.1438 1.2831
1.2831 0.6903 0.6903 0.9670 0.9670 0.9182 0.8696 0.8696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62980899
-Hartree energ DENC = -2831.41981093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50963304
PAW double counting = 5799.48202425 -5738.09788030
entropy T*S EENTRO = 0.02431676
eigenvalues EBANDS = -560.10285447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33961145 eV
energy without entropy = -90.36392822 energy(sigma->0) = -90.34771704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2465637E-05 (-0.6715007E-07)
number of electron 50.0000022 magnetization
augmentation part 2.0609670 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62980899
-Hartree energ DENC = -2831.42017458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50961408
PAW double counting = 5799.45574231 -5738.07159715
entropy T*S EENTRO = 0.02431559
eigenvalues EBANDS = -560.10247436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33961392 eV
energy without entropy = -90.36392951 energy(sigma->0) = -90.34771912
--------------------------------------------------------------------------------------------------------
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 -79.6555 2 -79.6197 3 -79.6293 4 -79.5012 5 -93.0334
6 -93.0603 7 -92.9186 8 -92.7166 9 -39.6328 10 -39.5938
11 -39.5484 12 -39.5365 13 -39.4771 14 -39.4150 15 -39.6870
16 -39.6486 17 -39.6413 18 -43.9629
E-fermi : -5.6616 XC(G=0): -2.6788 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1723 2.00000
2 -23.9291 2.00000
3 -23.5947 2.00000
4 -23.3093 2.00000
5 -14.1636 2.00000
6 -13.4758 2.00000
7 -12.5229 2.00000
8 -11.5240 2.00000
9 -10.4256 2.00000
10 -9.8324 2.00000
11 -9.4384 2.00000
12 -9.2672 2.00000
13 -8.8017 2.00000
14 -8.5439 2.00000
15 -8.5169 2.00000
16 -8.0425 2.00000
17 -7.8613 2.00000
18 -7.3593 2.00000
19 -7.1714 2.00000
20 -7.0631 2.00000
21 -6.7335 2.00000
22 -6.4222 2.00000
23 -6.2016 2.00091
24 -5.8536 2.04093
25 -5.8129 1.95593
26 -0.0933 0.00000
27 0.1326 0.00000
28 0.4823 0.00000
29 0.6599 0.00000
30 0.9985 0.00000
31 1.1953 0.00000
32 1.3974 0.00000
33 1.4923 0.00000
34 1.6007 0.00000
35 1.6818 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1728 2.00000
2 -23.9296 2.00000
3 -23.5952 2.00000
4 -23.3097 2.00000
5 -14.1637 2.00000
6 -13.4763 2.00000
7 -12.5230 2.00000
8 -11.5249 2.00000
9 -10.4240 2.00000
10 -9.8333 2.00000
11 -9.4378 2.00000
12 -9.2712 2.00000
13 -8.8019 2.00000
14 -8.5414 2.00000
15 -8.5174 2.00000
16 -8.0440 2.00000
17 -7.8623 2.00000
18 -7.3591 2.00000
19 -7.1711 2.00000
20 -7.0641 2.00000
21 -6.7365 2.00000
22 -6.4246 2.00000
23 -6.2017 2.00090
24 -5.8527 2.03973
25 -5.8171 1.96817
26 0.1023 0.00000
27 0.2069 0.00000
28 0.4290 0.00000
29 0.5898 0.00000
30 0.9556 0.00000
31 1.0435 0.00000
32 1.3860 0.00000
33 1.4569 0.00000
34 1.5605 0.00000
35 1.5928 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1728 2.00000
2 -23.9296 2.00000
3 -23.5951 2.00000
4 -23.3100 2.00000
5 -14.1633 2.00000
6 -13.4763 2.00000
7 -12.5245 2.00000
8 -11.5244 2.00000
9 -10.4209 2.00000
10 -9.8347 2.00000
11 -9.4446 2.00000
12 -9.2676 2.00000
13 -8.8001 2.00000
14 -8.5415 2.00000
15 -8.5157 2.00000
16 -8.0449 2.00000
17 -7.8650 2.00000
18 -7.3594 2.00000
19 -7.1731 2.00000
20 -7.0619 2.00000
21 -6.7345 2.00000
22 -6.4231 2.00000
23 -6.2040 2.00085
24 -5.8540 2.04144
25 -5.8104 1.94849
26 -0.0257 0.00000
27 0.2219 0.00000
28 0.5230 0.00000
29 0.6909 0.00000
30 0.8265 0.00000
31 1.0198 0.00000
32 1.2009 0.00000
33 1.5158 0.00000
34 1.6297 0.00000
35 1.7917 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1729 2.00000
2 -23.9296 2.00000
3 -23.5952 2.00000
4 -23.3097 2.00000
5 -14.1638 2.00000
6 -13.4761 2.00000
7 -12.5232 2.00000
8 -11.5245 2.00000
9 -10.4256 2.00000
10 -9.8330 2.00000
11 -9.4388 2.00000
12 -9.2678 2.00000
13 -8.8020 2.00000
14 -8.5444 2.00000
15 -8.5175 2.00000
16 -8.0433 2.00000
17 -7.8619 2.00000
18 -7.3598 2.00000
19 -7.1716 2.00000
20 -7.0641 2.00000
21 -6.7341 2.00000
22 -6.4229 2.00000
23 -6.2027 2.00088
24 -5.8537 2.04104
25 -5.8144 1.96045
26 -0.0446 0.00000
27 0.1620 0.00000
28 0.5886 0.00000
29 0.6792 0.00000
30 0.7340 0.00000
31 1.2194 0.00000
32 1.3537 0.00000
33 1.4530 0.00000
34 1.6437 0.00000
35 1.6658 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1728 2.00000
2 -23.9295 2.00000
3 -23.5952 2.00000
4 -23.3099 2.00000
5 -14.1633 2.00000
6 -13.4764 2.00000
7 -12.5241 2.00000
8 -11.5250 2.00000
9 -10.4191 2.00000
10 -9.8352 2.00000
11 -9.4436 2.00000
12 -9.2712 2.00000
13 -8.7999 2.00000
14 -8.5390 2.00000
15 -8.5151 2.00000
16 -8.0462 2.00000
17 -7.8653 2.00000
18 -7.3583 2.00000
19 -7.1724 2.00000
20 -7.0620 2.00000
21 -6.7366 2.00000
22 -6.4246 2.00000
23 -6.2034 2.00087
24 -5.8522 2.03910
25 -5.8139 1.95904
26 0.1715 0.00000
27 0.2689 0.00000
28 0.5232 0.00000
29 0.6078 0.00000
30 0.8386 0.00000
31 0.9886 0.00000
32 1.2391 0.00000
33 1.3593 0.00000
34 1.4707 0.00000
35 1.6489 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1727 2.00000
2 -23.9296 2.00000
3 -23.5952 2.00000
4 -23.3098 2.00000
5 -14.1634 2.00000
6 -13.4762 2.00000
7 -12.5245 2.00000
8 -11.5245 2.00000
9 -10.4207 2.00000
10 -9.8351 2.00000
11 -9.4445 2.00000
12 -9.2677 2.00000
13 -8.7999 2.00000
14 -8.5415 2.00000
15 -8.5157 2.00000
16 -8.0451 2.00000
17 -7.8650 2.00000
18 -7.3592 2.00000
19 -7.1725 2.00000
20 -7.0620 2.00000
21 -6.7345 2.00000
22 -6.4229 2.00000
23 -6.2045 2.00084
24 -5.8532 2.04043
25 -5.8112 1.95097
26 -0.0072 0.00000
27 0.2856 0.00000
28 0.5331 0.00000
29 0.6973 0.00000
30 0.8600 0.00000
31 0.9599 0.00000
32 1.2985 0.00000
33 1.4003 0.00000
34 1.5534 0.00000
35 1.6245 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1727 2.00000
2 -23.9297 2.00000
3 -23.5953 2.00000
4 -23.3097 2.00000
5 -14.1637 2.00000
6 -13.4763 2.00000
7 -12.5230 2.00000
8 -11.5251 2.00000
9 -10.4238 2.00000
10 -9.8337 2.00000
11 -9.4378 2.00000
12 -9.2712 2.00000
13 -8.8017 2.00000
14 -8.5415 2.00000
15 -8.5174 2.00000
16 -8.0443 2.00000
17 -7.8621 2.00000
18 -7.3588 2.00000
19 -7.1705 2.00000
20 -7.0642 2.00000
21 -6.7363 2.00000
22 -6.4243 2.00000
23 -6.2021 2.00089
24 -5.8516 2.03823
25 -5.8183 1.97122
26 0.0970 0.00000
27 0.2373 0.00000
28 0.5694 0.00000
29 0.6688 0.00000
30 0.8890 0.00000
31 0.9966 0.00000
32 1.2423 0.00000
33 1.3418 0.00000
34 1.5624 0.00000
35 1.6548 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1724 2.00000
2 -23.9291 2.00000
3 -23.5948 2.00000
4 -23.3094 2.00000
5 -14.1632 2.00000
6 -13.4762 2.00000
7 -12.5239 2.00000
8 -11.5246 2.00000
9 -10.4187 2.00000
10 -9.8352 2.00000
11 -9.4432 2.00000
12 -9.2709 2.00000
13 -8.7993 2.00000
14 -8.5388 2.00000
15 -8.5147 2.00000
16 -8.0460 2.00000
17 -7.8649 2.00000
18 -7.3574 2.00000
19 -7.1711 2.00000
20 -7.0615 2.00000
21 -6.7360 2.00000
22 -6.4240 2.00000
23 -6.2034 2.00087
24 -5.8508 2.03705
25 -5.8145 1.96076
26 0.1559 0.00000
27 0.3207 0.00000
28 0.5904 0.00000
29 0.6189 0.00000
30 0.9161 0.00000
31 1.0545 0.00000
32 1.1003 0.00000
33 1.3164 0.00000
34 1.4985 0.00000
35 1.6531 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
13.677 -16.758 -0.027 -0.016 0.004 0.034 0.020 -0.005
-16.758 20.563 0.035 0.020 -0.005 -0.044 -0.025 0.007
-0.027 0.035 -10.243 0.020 -0.054 12.651 -0.026 0.072
-0.016 0.020 0.020 -10.235 0.057 -0.026 12.640 -0.077
0.004 -0.005 -0.054 0.057 -10.340 0.072 -0.077 12.781
0.034 -0.044 12.651 -0.026 0.072 -15.545 0.035 -0.097
0.020 -0.025 -0.026 12.640 -0.077 0.035 -15.529 0.103
-0.005 0.007 0.072 -0.077 12.781 -0.097 0.103 -15.718
total augmentation occupancy for first ion, spin component: 1
3.031 0.584 0.095 0.055 -0.015 0.038 0.022 -0.006
0.584 0.140 0.088 0.051 -0.013 0.017 0.010 -0.003
0.095 0.088 2.282 -0.044 0.112 0.287 -0.027 0.074
0.055 0.051 -0.044 2.283 -0.112 -0.027 0.279 -0.078
-0.015 -0.013 0.112 -0.112 2.488 0.074 -0.078 0.420
0.038 0.017 0.287 -0.027 0.074 0.040 -0.008 0.021
0.022 0.010 -0.027 0.279 -0.078 -0.008 0.039 -0.022
-0.006 -0.003 0.074 -0.078 0.420 0.021 -0.022 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 358.48360 946.06940 -445.92521 -67.77774 -138.73380 -496.13436
Hartree 1096.96375 1340.70804 393.75841 -36.59584 -92.97234 -357.42095
E(xc) -204.49397 -203.44845 -204.61100 -0.12920 -0.12214 -0.27648
Local -2045.71674 -2826.27371 -543.07613 94.74670 226.39148 843.12852
n-local 15.62672 15.58223 16.28398 -0.40435 -0.05780 0.16132
augment 8.14336 5.96124 8.20510 0.61705 0.24736 0.34595
Kinetic 760.76079 711.57916 764.68051 9.29884 5.37240 10.26322
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6994296 -2.2890340 -3.1512876 -0.2445373 0.1251549 0.0672312
in kB -4.3249649 -3.6674384 -5.0489215 -0.3917920 0.2005204 0.1077163
external PRESSURE = -4.3471082 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
-----------------------------------------------------------------------------------------------
-.468E+02 0.152E+03 0.583E+02 0.485E+02 -.163E+03 -.648E+02 -.165E+01 0.112E+02 0.643E+01 0.476E-04 -.781E-03 -.369E-04
-.456E+02 -.685E+02 0.500E+02 0.331E+02 0.685E+02 -.474E+02 0.125E+02 -.291E-01 -.258E+01 0.273E-03 -.106E-03 0.133E-04
0.637E+02 0.797E+02 -.151E+03 -.642E+02 -.868E+02 0.165E+03 0.474E+00 0.703E+01 -.134E+02 -.769E-04 -.247E-03 0.127E-03
0.851E+02 -.103E+03 0.998E+02 -.728E+02 0.792E+02 -.125E+03 -.123E+02 0.235E+02 0.256E+02 0.535E-04 -.274E-04 0.573E-03
0.774E+02 0.155E+03 0.622E+01 -.797E+02 -.158E+03 -.687E+01 0.243E+01 0.297E+01 0.589E+00 0.233E-03 -.360E-03 -.137E-03
-.150E+03 0.701E+02 0.413E+02 0.154E+03 -.713E+02 -.418E+02 -.364E+01 0.107E+01 0.457E+00 0.747E-04 -.831E-03 0.960E-04
0.540E+02 -.757E+02 -.155E+03 -.546E+02 0.780E+02 0.157E+03 0.552E+00 -.208E+01 -.245E+01 -.393E-04 0.242E-04 0.349E-03
-.459E+02 -.141E+03 0.465E+02 0.463E+02 0.144E+03 -.472E+02 -.347E+00 -.340E+01 0.677E+00 0.618E-04 0.707E-03 -.761E-04
0.150E+01 0.448E+02 -.258E+02 -.109E+01 -.475E+02 0.276E+02 -.402E+00 0.263E+01 -.180E+01 0.230E-04 -.535E-04 -.122E-05
0.374E+02 0.223E+02 0.330E+02 -.398E+02 -.227E+02 -.354E+02 0.224E+01 0.348E+00 0.230E+01 0.324E-04 -.460E-04 0.199E-05
-.259E+02 0.214E+02 0.422E+02 0.269E+02 -.225E+02 -.449E+02 -.105E+01 0.107E+01 0.276E+01 0.216E-04 -.122E-03 -.117E-04
-.411E+02 0.121E+02 -.272E+02 0.432E+02 -.125E+02 0.295E+02 -.214E+01 0.350E+00 -.225E+01 0.329E-04 -.723E-04 0.115E-04
0.384E+02 -.571E+01 -.345E+02 -.411E+02 0.565E+01 0.361E+02 0.267E+01 0.513E-01 -.165E+01 -.918E-05 -.168E-04 0.117E-04
-.218E+02 -.267E+02 -.389E+02 0.241E+02 0.281E+02 0.406E+02 -.227E+01 -.144E+01 -.161E+01 0.125E-05 0.382E-04 0.192E-04
0.167E+02 -.337E+02 -.125E+01 -.193E+02 0.353E+02 0.222E+01 0.255E+01 -.159E+01 -.963E+00 0.115E-04 0.128E-03 0.931E-05
-.102E+02 -.171E+02 0.409E+02 0.106E+02 0.175E+02 -.439E+02 -.431E+00 -.372E+00 0.304E+01 0.179E-05 0.101E-03 -.207E-04
-.321E+02 -.240E+02 -.131E+02 0.345E+02 0.250E+02 0.146E+02 -.245E+01 -.974E+00 -.154E+01 -.268E-04 0.647E-04 -.104E-04
0.454E+02 -.948E+02 0.145E+02 -.487E+02 0.103E+03 -.154E+02 0.323E+01 -.771E+01 0.946E+00 -.613E-04 0.230E-03 0.476E-04
-----------------------------------------------------------------------------------------------
0.695E-01 -.326E+02 -.145E+02 -.497E-13 -.284E-13 -.711E-14 -.396E-01 0.326E+02 0.145E+02 0.654E-03 -.137E-02 0.966E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68078 2.61766 4.92148 0.044009 0.032827 -0.029507
5.63453 5.06219 4.33523 -0.042843 0.056179 0.063628
2.79402 3.50328 6.67458 0.052928 -0.042792 0.158058
2.15100 5.76360 5.51428 -0.013143 -0.167037 -0.020948
3.26118 2.30330 5.67209 0.077127 0.073356 -0.058221
6.00088 3.48099 4.49584 0.167827 -0.063155 -0.031349
2.34304 5.03896 6.99041 -0.009188 0.246060 -0.077437
5.88449 6.65945 4.03151 0.111147 -0.134871 0.007013
3.44182 1.08802 6.49803 0.001266 -0.111859 0.051625
2.23576 2.12961 4.62361 -0.159945 -0.086293 -0.135949
6.49805 2.96809 3.18446 -0.057532 -0.018265 0.077178
7.02660 3.31707 5.56893 -0.014071 0.028138 -0.040986
1.07353 5.02073 7.77319 0.002154 -0.009028 -0.025384
3.42165 5.72107 7.76200 0.005241 -0.050685 0.032939
4.69113 7.41904 4.47968 -0.074707 0.069902 0.009500
6.09629 6.84541 2.56464 0.009290 0.056550 0.026243
7.08896 7.13590 4.78401 -0.044332 -0.005272 -0.059052
1.77715 6.65081 5.43663 -0.055227 0.126246 0.052649
-----------------------------------------------------------------------------------
total drift: 0.030569 -0.016749 -0.006557
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3396139196 eV
energy without entropy= -90.3639295125 energy(sigma->0) = -90.34771912
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.986 0.004 4.223
2 1.230 2.985 0.004 4.220
3 1.232 2.989 0.004 4.226
4 1.242 2.953 0.010 4.206
5 0.671 0.963 0.317 1.951
6 0.667 0.958 0.316 1.941
7 0.672 0.962 0.305 1.939
8 0.686 0.977 0.205 1.868
9 0.153 0.001 0.000 0.154
10 0.154 0.001 0.000 0.154
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
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 9.16 15.79 1.17 26.11
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 161.558
User time (sec): 160.706
System time (sec): 0.852
Elapsed time (sec): 161.684
Maximum memory used (kb): 893360.
Average memory used (kb): N/A
Minor page faults: 151090
Major page faults: 0
Voluntary context switches: 2475