iterations/neb0_image06_iter78_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 00:06:56
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 0.223 0.488- 6 1.64 5 1.65
2 0.542 0.469 0.409- 6 1.62 8 1.63
3 0.326 0.355 0.678- 5 1.64 7 1.64
4 0.365 0.587 0.549- 7 1.64 8 1.70
5 0.331 0.225 0.577- 9 1.48 10 1.48 3 1.64 1 1.65
6 0.594 0.320 0.444- 11 1.48 12 1.48 2 1.62 1 1.64
7 0.296 0.516 0.679- 14 1.49 13 1.50 3 1.64 4 1.64
8 0.499 0.621 0.449- 17 1.49 16 1.50 2 1.63 4 1.70
9 0.327 0.105 0.663- 5 1.48
10 0.216 0.232 0.484- 5 1.48
11 0.656 0.269 0.319- 6 1.48
12 0.689 0.333 0.557- 6 1.48
13 0.148 0.540 0.674- 7 1.50
14 0.351 0.570 0.808- 7 1.49
15 0.368 0.788 0.428-
16 0.505 0.680 0.311- 8 1.50
17 0.598 0.693 0.533- 8 1.49
18 0.329 0.747 0.481-
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)
0.469050430 0.223009160 0.487834760
0.542225830 0.468573060 0.408548880
0.326421100 0.354817090 0.678364580
0.365490630 0.587398350 0.548673090
0.330934880 0.225203410 0.577382070
0.594047380 0.319524520 0.443722150
0.295736060 0.516318320 0.679496060
0.498883690 0.620757980 0.448825440
0.327489810 0.104632880 0.662975900
0.216220660 0.231502930 0.483694210
0.655634050 0.269091230 0.318872050
0.688588550 0.333184270 0.557224350
0.148171480 0.539720580 0.673969540
0.350548290 0.569997890 0.807673320
0.368362890 0.787859880 0.427831810
0.505014760 0.680341340 0.311256940
0.598184540 0.693402810 0.533442320
0.329081070 0.747182260 0.481270520
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)
0.46905043 0.22300916 0.48783476
0.54222583 0.46857306 0.40854888
0.32642110 0.35481709 0.67836458
0.36549063 0.58739835 0.54867309
0.33093488 0.22520341 0.57738207
0.59404738 0.31952452 0.44372215
0.29573606 0.51631832 0.67949606
0.49888369 0.62075798 0.44882544
0.32748981 0.10463288 0.66297590
0.21622066 0.23150293 0.48369421
0.65563405 0.26909123 0.31887205
0.68858855 0.33318427 0.55722435
0.14817148 0.53972058 0.67396954
0.35054829 0.56999789 0.80767332
0.36836289 0.78785988 0.42783181
0.50501476 0.68034134 0.31125694
0.59818454 0.69340281 0.53344232
0.32908107 0.74718226 0.48127052
position of ions in cartesian coordinates (Angst):
4.69050430 2.23009160 4.87834760
5.42225830 4.68573060 4.08548880
3.26421100 3.54817090 6.78364580
3.65490630 5.87398350 5.48673090
3.30934880 2.25203410 5.77382070
5.94047380 3.19524520 4.43722150
2.95736060 5.16318320 6.79496060
4.98883690 6.20757980 4.48825440
3.27489810 1.04632880 6.62975900
2.16220660 2.31502930 4.83694210
6.55634050 2.69091230 3.18872050
6.88588550 3.33184270 5.57224350
1.48171480 5.39720580 6.73969540
3.50548290 5.69997890 8.07673320
3.68362890 7.87859880 4.27831810
5.05014760 6.80341340 3.11256940
5.98184540 6.93402810 5.33442320
3.29081070 7.47182260 4.81270520
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1345
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3764038E+03 (-0.1431525E+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 = 1154.13654008
-Hartree energ DENC = -2942.93639267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66526008
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00684656
eigenvalues EBANDS = -268.17958963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.40378929 eV
energy without entropy = 376.41063585 energy(sigma->0) = 376.40607148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3726829E+03 (-0.3603468E+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 = 1154.13654008
-Hartree energ DENC = -2942.93639267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66526008
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00498079
eigenvalues EBANDS = -640.87435081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.72085546 eV
energy without entropy = 3.71587467 energy(sigma->0) = 3.71919520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9940046E+02 (-0.9908695E+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 = 1154.13654008
-Hartree energ DENC = -2942.93639267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66526008
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01716635
eigenvalues EBANDS = -740.28700113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.67960930 eV
energy without entropy = -95.69677565 energy(sigma->0) = -95.68533142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4515130E+01 (-0.4504175E+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 = 1154.13654008
-Hartree energ DENC = -2942.93639267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66526008
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02069096
eigenvalues EBANDS = -744.80565600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19473956 eV
energy without entropy = -100.21543052 energy(sigma->0) = -100.20163655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9185119E-01 (-0.9181781E-01)
number of electron 50.0000029 magnetization
augmentation part 2.7054242 magnetization
Broyden mixing:
rms(total) = 0.22725E+01 rms(broyden)= 0.22716E+01
rms(prec ) = 0.27757E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.13654008
-Hartree energ DENC = -2942.93639267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66526008
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02029571
eigenvalues EBANDS = -744.89711194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28659075 eV
energy without entropy = -100.30688646 energy(sigma->0) = -100.29335598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8668309E+01 (-0.3089434E+01)
number of electron 50.0000025 magnetization
augmentation part 2.1387060 magnetization
Broyden mixing:
rms(total) = 0.11835E+01 rms(broyden)= 0.11831E+01
rms(prec ) = 0.13156E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1923
1.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.13654008
-Hartree energ DENC = -3045.99845573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.39709744
PAW double counting = 3158.66449211 -3097.05901224
entropy T*S EENTRO = 0.02336506
eigenvalues EBANDS = -638.41746008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.61828216 eV
energy without entropy = -91.64164722 energy(sigma->0) = -91.62607051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8500148E+00 (-0.1701849E+00)
number of electron 50.0000025 magnetization
augmentation part 2.0490967 magnetization
Broyden mixing:
rms(total) = 0.48218E+00 rms(broyden)= 0.48212E+00
rms(prec ) = 0.58753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
1.1160 1.4328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.13654008
-Hartree energ DENC = -3073.39138555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.53829532
PAW double counting = 4871.66410990 -4810.18767118
entropy T*S EENTRO = 0.02489694
eigenvalues EBANDS = -612.18820404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76826733 eV
energy without entropy = -90.79316427 energy(sigma->0) = -90.77656631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3856821E+00 (-0.5279972E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0686245 magnetization
Broyden mixing:
rms(total) = 0.16584E+00 rms(broyden)= 0.16583E+00
rms(prec ) = 0.22780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
2.1867 1.1106 1.1106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.13654008
-Hartree energ DENC = -3089.59088640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.80464220
PAW double counting = 5632.67029996 -5571.19953903
entropy T*S EENTRO = 0.02419617
eigenvalues EBANDS = -596.86298938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38258521 eV
energy without entropy = -90.40678138 energy(sigma->0) = -90.39065060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9112793E-01 (-0.1315815E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0707197 magnetization
Broyden mixing:
rms(total) = 0.42597E-01 rms(broyden)= 0.42577E-01
rms(prec ) = 0.87698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5395
2.3858 1.0917 1.0917 1.5887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.13654008
-Hartree energ DENC = -3106.13172695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80815267
PAW double counting = 5937.68790097 -5876.26948783
entropy T*S EENTRO = 0.02321577
eigenvalues EBANDS = -581.18120317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29145728 eV
energy without entropy = -90.31467304 energy(sigma->0) = -90.29919587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9769919E-02 (-0.4005785E-02)
number of electron 50.0000025 magnetization
augmentation part 2.0615466 magnetization
Broyden mixing:
rms(total) = 0.29945E-01 rms(broyden)= 0.29933E-01
rms(prec ) = 0.55362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6068
2.4004 2.4004 0.9443 1.1445 1.1445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.13654008
-Hartree energ DENC = -3115.37115823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16716465
PAW double counting = 5951.07782362 -5889.67049167
entropy T*S EENTRO = 0.02348516
eigenvalues EBANDS = -572.28020218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28168736 eV
energy without entropy = -90.30517253 energy(sigma->0) = -90.28951575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4398606E-02 (-0.1151566E-02)
number of electron 50.0000025 magnetization
augmentation part 2.0681663 magnetization
Broyden mixing:
rms(total) = 0.16166E-01 rms(broyden)= 0.16155E-01
rms(prec ) = 0.32546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5375
2.5980 2.2402 1.0507 1.0507 1.1428 1.1428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.13654008
-Hartree energ DENC = -3117.56961334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11883483
PAW double counting = 5869.35988462 -5807.90918019
entropy T*S EENTRO = 0.02472121
eigenvalues EBANDS = -570.08242437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28608597 eV
energy without entropy = -90.31080717 energy(sigma->0) = -90.29432637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1549828E-02 (-0.2585921E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0665760 magnetization
Broyden mixing:
rms(total) = 0.11173E-01 rms(broyden)= 0.11172E-01
rms(prec ) = 0.23425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6597
3.0637 2.7179 1.3016 1.3016 0.9736 1.1298 1.1298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.13654008
-Hartree energ DENC = -3119.81391416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.20109144
PAW double counting = 5888.36574887 -5826.91764472
entropy T*S EENTRO = 0.02462252
eigenvalues EBANDS = -567.91923102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28763580 eV
energy without entropy = -90.31225832 energy(sigma->0) = -90.29584330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.4608605E-02 (-0.2903868E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0668826 magnetization
Broyden mixing:
rms(total) = 0.93112E-02 rms(broyden)= 0.93061E-02
rms(prec ) = 0.14836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6328
3.4039 2.4545 2.0349 0.9163 1.1018 1.1018 1.0246 1.0246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.13654008
-Hartree energ DENC = -3121.65938767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.20394286
PAW double counting = 5874.49990992 -5813.03917880
entropy T*S EENTRO = 0.02461962
eigenvalues EBANDS = -566.09384160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29224440 eV
energy without entropy = -90.31686402 energy(sigma->0) = -90.30045094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1723295E-02 (-0.4693213E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0658968 magnetization
Broyden mixing:
rms(total) = 0.53845E-02 rms(broyden)= 0.53837E-02
rms(prec ) = 0.95195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7560
4.4975 2.6397 2.1462 0.9553 1.0552 1.1450 1.1450 1.1100 1.1100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.13654008
-Hartree energ DENC = -3122.55682567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.23574812
PAW double counting = 5888.02021562 -5826.56280615
entropy T*S EENTRO = 0.02501617
eigenvalues EBANDS = -565.22700706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29396769 eV
energy without entropy = -90.31898387 energy(sigma->0) = -90.30230642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3280481E-02 (-0.1044242E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0647771 magnetization
Broyden mixing:
rms(total) = 0.37245E-02 rms(broyden)= 0.37182E-02
rms(prec ) = 0.58578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8364
5.5282 2.6948 2.3031 1.6351 0.9580 0.9580 1.0941 1.0941 1.0491 1.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.13654008
-Hartree energ DENC = -3123.17369133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.24089119
PAW double counting = 5888.62335823 -5827.16841737
entropy T*S EENTRO = 0.02548908
eigenvalues EBANDS = -564.61656925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29724818 eV
energy without entropy = -90.32273726 energy(sigma->0) = -90.30574454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1684790E-02 (-0.2002657E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0651357 magnetization
Broyden mixing:
rms(total) = 0.26040E-02 rms(broyden)= 0.26035E-02
rms(prec ) = 0.38156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8016
5.9405 2.7476 2.3645 1.7046 1.0536 1.0536 1.0723 1.0723 0.8751 0.9669
0.9669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.13654008
-Hartree energ DENC = -3123.25380108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.23686302
PAW double counting = 5889.06124161 -5827.60618140
entropy T*S EENTRO = 0.02551876
eigenvalues EBANDS = -564.53426516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29893297 eV
energy without entropy = -90.32445173 energy(sigma->0) = -90.30743922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.5177712E-03 (-0.1143688E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0652862 magnetization
Broyden mixing:
rms(total) = 0.15647E-02 rms(broyden)= 0.15631E-02
rms(prec ) = 0.24584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8694
6.4035 2.8648 2.2780 2.0853 1.0676 1.0676 1.2227 1.2227 0.9562 1.0047
1.1296 1.1296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.13654008
-Hartree energ DENC = -3123.24484216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.23468452
PAW double counting = 5889.02638086 -5827.57118071
entropy T*S EENTRO = 0.02545048
eigenvalues EBANDS = -564.54163500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29945074 eV
energy without entropy = -90.32490122 energy(sigma->0) = -90.30793423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 692
total energy-change (2. order) :-0.7687582E-03 (-0.1447431E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0656401 magnetization
Broyden mixing:
rms(total) = 0.14208E-02 rms(broyden)= 0.14197E-02
rms(prec ) = 0.18962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9107
7.2260 3.5176 2.5849 2.1631 1.0553 1.0553 1.2897 1.0963 1.0963 0.9144
0.9144 0.9629 0.9629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.13654008
-Hartree energ DENC = -3123.15086840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.22813703
PAW double counting = 5886.57949177 -5825.12376232
entropy T*S EENTRO = 0.02549251
eigenvalues EBANDS = -564.63040137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30021950 eV
energy without entropy = -90.32571201 energy(sigma->0) = -90.30871700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.9857153E-04 (-0.1380177E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0656259 magnetization
Broyden mixing:
rms(total) = 0.11542E-02 rms(broyden)= 0.11541E-02
rms(prec ) = 0.14871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8979
7.2896 3.7524 2.6336 2.2167 1.5511 1.1033 1.1033 1.1068 1.1068 0.9151
0.9544 0.9544 0.9418 0.9418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.13654008
-Hartree energ DENC = -3123.16082939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.22821746
PAW double counting = 5887.03553513 -5825.58006487
entropy T*S EENTRO = 0.02553858
eigenvalues EBANDS = -564.62040625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30031807 eV
energy without entropy = -90.32585665 energy(sigma->0) = -90.30883093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.9699707E-04 (-0.4417011E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0654566 magnetization
Broyden mixing:
rms(total) = 0.59455E-03 rms(broyden)= 0.59315E-03
rms(prec ) = 0.79151E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9037
7.4988 4.1296 2.6329 2.3000 1.7618 0.9773 0.9773 1.0848 1.0848 1.1053
1.1053 1.0319 1.0319 0.9170 0.9170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.13654008
-Hartree energ DENC = -3123.16107633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.22847667
PAW double counting = 5887.52528557 -5826.06995062
entropy T*S EENTRO = 0.02558330
eigenvalues EBANDS = -564.62042492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30041506 eV
energy without entropy = -90.32599836 energy(sigma->0) = -90.30894283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.3949041E-04 (-0.5120156E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0654375 magnetization
Broyden mixing:
rms(total) = 0.42698E-03 rms(broyden)= 0.42695E-03
rms(prec ) = 0.55906E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9273
7.8091 4.4154 2.6109 2.6109 1.8354 1.0999 1.0999 1.2521 1.1508 1.1508
1.0744 0.9370 0.9692 0.9692 0.9260 0.9260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.13654008
-Hartree energ DENC = -3123.15351089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.22828275
PAW double counting = 5887.48561849 -5826.03021307
entropy T*S EENTRO = 0.02557175
eigenvalues EBANDS = -564.62789486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30045455 eV
energy without entropy = -90.32602631 energy(sigma->0) = -90.30897847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.3309870E-04 (-0.4115948E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0654282 magnetization
Broyden mixing:
rms(total) = 0.27303E-03 rms(broyden)= 0.27297E-03
rms(prec ) = 0.35667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9519
7.9379 4.8078 2.8918 2.4116 2.1905 1.6684 0.9478 0.9478 1.0947 1.0947
1.1182 1.1182 1.0460 1.0460 0.9748 0.9748 0.9111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.13654008
-Hartree energ DENC = -3123.15329920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.22841321
PAW double counting = 5887.53335701 -5826.07789628
entropy T*S EENTRO = 0.02559364
eigenvalues EBANDS = -564.62834731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30048765 eV
energy without entropy = -90.32608129 energy(sigma->0) = -90.30901887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.1075968E-04 (-0.2749687E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0654111 magnetization
Broyden mixing:
rms(total) = 0.99394E-04 rms(broyden)= 0.99103E-04
rms(prec ) = 0.13726E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9414
8.0298 5.0249 3.0743 2.5668 2.2080 1.8265 0.9526 0.9526 1.0991 1.0991
1.1525 1.1525 1.0791 1.0791 0.9019 0.9019 0.9223 0.9223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.13654008
-Hartree energ DENC = -3123.15973466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.22879348
PAW double counting = 5887.52514679 -5826.06970134
entropy T*S EENTRO = 0.02561366
eigenvalues EBANDS = -564.62230762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30049841 eV
energy without entropy = -90.32611208 energy(sigma->0) = -90.30903630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.1876148E-05 (-0.1034592E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0654111 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.13654008
-Hartree energ DENC = -3123.15860705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.22868818
PAW double counting = 5887.43198326 -5825.97651029
entropy T*S EENTRO = 0.02562148
eigenvalues EBANDS = -564.62336714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30050029 eV
energy without entropy = -90.32612177 energy(sigma->0) = -90.30904078
--------------------------------------------------------------------------------------------------------
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 -79.6648 2 -79.5644 3 -79.5735 4 -79.5801 5 -93.0483
6 -92.9978 7 -93.0613 8 -93.4086 9 -39.6493 10 -39.6081
11 -39.6916 12 -39.6519 13 -39.5083 14 -39.5286 15 -40.7379
16 -39.7842 17 -39.7853 18 -41.1449
E-fermi : -5.6733 XC(G=0): -2.5651 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2824 2.00000
2 -23.7397 2.00000
3 -23.6890 2.00000
4 -23.1141 2.00000
5 -14.3530 2.00000
6 -13.1308 2.00000
7 -12.9842 2.00000
8 -11.2829 2.00000
9 -10.7242 2.00000
10 -10.0221 2.00000
11 -9.5456 2.00000
12 -9.2362 2.00000
13 -9.1305 2.00000
14 -8.9506 2.00000
15 -8.4424 2.00000
16 -8.3571 2.00000
17 -8.0388 2.00000
18 -7.4746 2.00000
19 -7.4396 2.00000
20 -7.0150 2.00000
21 -6.9496 2.00000
22 -6.4684 2.00000
23 -6.1372 2.00499
24 -5.9661 2.05842
25 -5.8185 1.93751
26 0.0047 0.00000
27 0.2694 0.00000
28 0.4925 0.00000
29 0.6647 0.00000
30 0.8067 0.00000
31 1.3266 0.00000
32 1.3865 0.00000
33 1.5232 0.00000
34 1.5732 0.00000
35 1.6655 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2827 2.00000
2 -23.7403 2.00000
3 -23.6895 2.00000
4 -23.1147 2.00000
5 -14.3532 2.00000
6 -13.1312 2.00000
7 -12.9845 2.00000
8 -11.2834 2.00000
9 -10.7244 2.00000
10 -10.0217 2.00000
11 -9.5466 2.00000
12 -9.2370 2.00000
13 -9.1314 2.00000
14 -8.9505 2.00000
15 -8.4430 2.00000
16 -8.3575 2.00000
17 -8.0392 2.00000
18 -7.4755 2.00000
19 -7.4405 2.00000
20 -7.0161 2.00000
21 -6.9505 2.00000
22 -6.4690 2.00000
23 -6.1377 2.00494
24 -5.9655 2.05867
25 -5.8228 1.95083
26 0.1849 0.00000
27 0.2684 0.00000
28 0.4609 0.00000
29 0.6513 0.00000
30 0.8047 0.00000
31 1.0098 0.00000
32 1.3654 0.00000
33 1.4389 0.00000
34 1.5642 0.00000
35 1.7600 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2827 2.00000
2 -23.7403 2.00000
3 -23.6896 2.00000
4 -23.1145 2.00000
5 -14.3518 2.00000
6 -13.1353 2.00000
7 -12.9844 2.00000
8 -11.2752 2.00000
9 -10.7213 2.00000
10 -10.0314 2.00000
11 -9.5528 2.00000
12 -9.2447 2.00000
13 -9.1295 2.00000
14 -8.9513 2.00000
15 -8.4437 2.00000
16 -8.3321 2.00000
17 -8.0508 2.00000
18 -7.4653 2.00000
19 -7.4373 2.00000
20 -7.0201 2.00000
21 -6.9462 2.00000
22 -6.4750 2.00000
23 -6.1481 2.00399
24 -5.9733 2.05530
25 -5.8141 1.92252
26 0.0950 0.00000
27 0.3553 0.00000
28 0.5314 0.00000
29 0.5843 0.00000
30 0.9522 0.00000
31 1.2167 0.00000
32 1.2705 0.00000
33 1.4090 0.00000
34 1.5822 0.00000
35 1.7160 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2827 2.00000
2 -23.7403 2.00000
3 -23.6895 2.00000
4 -23.1145 2.00000
5 -14.3532 2.00000
6 -13.1311 2.00000
7 -12.9844 2.00000
8 -11.2833 2.00000
9 -10.7246 2.00000
10 -10.0224 2.00000
11 -9.5460 2.00000
12 -9.2367 2.00000
13 -9.1320 2.00000
14 -8.9508 2.00000
15 -8.4416 2.00000
16 -8.3575 2.00000
17 -8.0401 2.00000
18 -7.4754 2.00000
19 -7.4405 2.00000
20 -7.0162 2.00000
21 -6.9483 2.00000
22 -6.4693 2.00000
23 -6.1395 2.00476
24 -5.9667 2.05819
25 -5.8205 1.94389
26 0.1691 0.00000
27 0.2549 0.00000
28 0.5263 0.00000
29 0.6264 0.00000
30 0.8167 0.00000
31 0.8759 0.00000
32 1.3789 0.00000
33 1.5028 0.00000
34 1.6909 0.00000
35 1.7635 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2827 2.00000
2 -23.7403 2.00000
3 -23.6895 2.00000
4 -23.1145 2.00000
5 -14.3518 2.00000
6 -13.1354 2.00000
7 -12.9844 2.00000
8 -11.2751 2.00000
9 -10.7208 2.00000
10 -10.0307 2.00000
11 -9.5534 2.00000
12 -9.2450 2.00000
13 -9.1299 2.00000
14 -8.9507 2.00000
15 -8.4438 2.00000
16 -8.3319 2.00000
17 -8.0507 2.00000
18 -7.4652 2.00000
19 -7.4376 2.00000
20 -7.0204 2.00000
21 -6.9465 2.00000
22 -6.4744 2.00000
23 -6.1481 2.00399
24 -5.9716 2.05603
25 -5.8176 1.93441
26 0.2678 0.00000
27 0.3596 0.00000
28 0.5697 0.00000
29 0.6393 0.00000
30 0.8615 0.00000
31 0.9459 0.00000
32 1.2999 0.00000
33 1.4202 0.00000
34 1.4817 0.00000
35 1.5864 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2826 2.00000
2 -23.7404 2.00000
3 -23.6896 2.00000
4 -23.1145 2.00000
5 -14.3519 2.00000
6 -13.1353 2.00000
7 -12.9843 2.00000
8 -11.2752 2.00000
9 -10.7211 2.00000
10 -10.0315 2.00000
11 -9.5527 2.00000
12 -9.2447 2.00000
13 -9.1306 2.00000
14 -8.9511 2.00000
15 -8.4424 2.00000
16 -8.3320 2.00000
17 -8.0515 2.00000
18 -7.4653 2.00000
19 -7.4373 2.00000
20 -7.0202 2.00000
21 -6.9443 2.00000
22 -6.4749 2.00000
23 -6.1493 2.00389
24 -5.9730 2.05544
25 -5.8153 1.92683
26 0.2163 0.00000
27 0.3895 0.00000
28 0.5139 0.00000
29 0.6109 0.00000
30 0.9562 0.00000
31 0.9819 0.00000
32 1.2377 0.00000
33 1.3902 0.00000
34 1.5829 0.00000
35 1.6421 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2827 2.00000
2 -23.7402 2.00000
3 -23.6896 2.00000
4 -23.1146 2.00000
5 -14.3532 2.00000
6 -13.1312 2.00000
7 -12.9845 2.00000
8 -11.2834 2.00000
9 -10.7242 2.00000
10 -10.0216 2.00000
11 -9.5465 2.00000
12 -9.2369 2.00000
13 -9.1325 2.00000
14 -8.9504 2.00000
15 -8.4417 2.00000
16 -8.3574 2.00000
17 -8.0399 2.00000
18 -7.4754 2.00000
19 -7.4409 2.00000
20 -7.0164 2.00000
21 -6.9485 2.00000
22 -6.4690 2.00000
23 -6.1388 2.00483
24 -5.9653 2.05878
25 -5.8240 1.95458
26 0.2236 0.00000
27 0.3006 0.00000
28 0.5561 0.00000
29 0.6750 0.00000
30 0.8295 0.00000
31 0.9707 0.00000
32 1.2457 0.00000
33 1.4150 0.00000
34 1.4481 0.00000
35 1.6410 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2822 2.00000
2 -23.7400 2.00000
3 -23.6892 2.00000
4 -23.1142 2.00000
5 -14.3517 2.00000
6 -13.1352 2.00000
7 -12.9841 2.00000
8 -11.2747 2.00000
9 -10.7204 2.00000
10 -10.0304 2.00000
11 -9.5530 2.00000
12 -9.2446 2.00000
13 -9.1308 2.00000
14 -8.9501 2.00000
15 -8.4421 2.00000
16 -8.3316 2.00000
17 -8.0510 2.00000
18 -7.4647 2.00000
19 -7.4370 2.00000
20 -7.0200 2.00000
21 -6.9442 2.00000
22 -6.4740 2.00000
23 -6.1487 2.00394
24 -5.9707 2.05642
25 -5.8183 1.93685
26 0.3275 0.00000
27 0.3809 0.00000
28 0.5919 0.00000
29 0.6124 0.00000
30 0.9592 0.00000
31 1.0557 0.00000
32 1.2373 0.00000
33 1.2701 0.00000
34 1.5123 0.00000
35 1.5740 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
13.675 -16.755 -0.046 -0.021 0.005 0.058 0.026 -0.006
-16.755 20.559 0.059 0.027 -0.006 -0.074 -0.034 0.008
-0.046 0.059 -10.249 0.013 -0.040 12.660 -0.017 0.053
-0.021 0.027 0.013 -10.249 0.061 -0.017 12.660 -0.082
0.005 -0.006 -0.040 0.061 -10.335 0.053 -0.082 12.775
0.058 -0.074 12.660 -0.017 0.053 -15.558 0.023 -0.071
0.026 -0.034 -0.017 12.660 -0.082 0.023 -15.557 0.111
-0.006 0.008 0.053 -0.082 12.775 -0.071 0.111 -15.712
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.164 0.072 -0.017 0.066 0.029 -0.007
0.572 0.140 0.150 0.068 -0.016 0.030 0.014 -0.003
0.164 0.150 2.281 -0.030 0.082 0.287 -0.019 0.055
0.072 0.068 -0.030 2.287 -0.119 -0.019 0.288 -0.084
-0.017 -0.016 0.082 -0.119 2.448 0.055 -0.084 0.404
0.066 0.030 0.287 -0.019 0.055 0.041 -0.006 0.016
0.029 0.014 -0.019 0.288 -0.084 -0.006 0.042 -0.023
-0.007 -0.003 0.055 -0.084 0.404 0.016 -0.023 0.075
------------------------ 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 27.98580 1301.29572 -175.14715 -60.24057 -83.93688 -744.21371
Hartree 765.90420 1723.83040 633.42456 -50.09600 -55.05960 -488.53848
E(xc) -204.82643 -204.10652 -205.10434 -0.14076 -0.19118 -0.65894
Local -1373.73193 -3582.14231 -1047.13134 110.38478 135.34679 1210.43250
n-local 12.71440 14.23925 16.53448 1.49843 0.48488 -0.21055
augment 7.91208 6.95162 7.75283 -0.21265 0.01980 0.76909
Kinetic 753.68927 734.76405 757.90505 -3.87811 2.93360 24.08516
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8195519 2.3652664 -4.2328551 -2.6848893 -0.4025789 1.6650684
in kB -4.5174222 3.7895763 -6.7817845 -4.3016688 -0.6450027 2.6677348
external PRESSURE = -2.5032101 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
-----------------------------------------------------------------------------------------------
-.410E+02 0.202E+03 0.679E+02 0.430E+02 -.221E+03 -.765E+02 -.197E+01 0.187E+02 0.865E+01 0.478E-03 -.462E-03 -.302E-03
-.110E+03 -.367E+02 0.164E+03 0.108E+03 0.373E+02 -.180E+03 0.253E+01 -.504E+00 0.158E+02 0.462E-03 -.110E-03 -.228E-03
0.695E+02 0.696E+02 -.196E+03 -.644E+02 -.759E+02 0.215E+03 -.511E+01 0.619E+01 -.196E+02 0.291E-03 -.588E-03 -.167E-03
0.926E+02 -.139E+03 -.472E+01 -.101E+03 0.145E+03 -.255E+01 0.917E+01 -.660E+01 0.716E+01 0.668E-03 0.183E-03 -.441E-03
0.117E+03 0.144E+03 -.116E+02 -.120E+03 -.146E+03 0.115E+02 0.296E+01 0.197E+01 0.617E-01 0.335E-03 0.437E-04 -.443E-04
-.176E+03 0.789E+02 0.435E+02 0.179E+03 -.779E+02 -.435E+02 -.276E+01 -.121E+01 0.320E-01 0.179E-03 -.614E-03 0.200E-04
0.109E+03 -.854E+02 -.140E+03 -.110E+03 0.864E+02 0.142E+03 0.189E+01 -.942E+00 -.264E+01 0.164E-03 -.722E-03 0.148E-03
-.712E+02 -.164E+03 0.616E+02 0.781E+02 0.164E+03 -.632E+02 -.708E+01 -.281E+00 0.212E+01 0.518E-03 0.419E-03 -.306E-03
0.110E+02 0.426E+02 -.283E+02 -.110E+02 -.454E+02 0.302E+02 0.784E-01 0.263E+01 -.190E+01 0.465E-04 0.219E-06 -.527E-04
0.464E+02 0.152E+02 0.276E+02 -.490E+02 -.151E+02 -.297E+02 0.247E+01 -.136E+00 0.202E+01 0.149E-04 -.525E-04 -.231E-04
-.321E+02 0.216E+02 0.412E+02 0.335E+02 -.229E+02 -.440E+02 -.133E+01 0.103E+01 0.276E+01 0.198E-04 -.626E-04 0.157E-04
-.471E+02 0.574E+01 -.293E+02 0.493E+02 -.559E+01 0.318E+02 -.200E+01 -.334E+00 -.243E+01 0.203E-04 -.637E-04 -.445E-04
0.514E+02 -.143E+02 -.118E+02 -.544E+02 0.147E+02 0.116E+02 0.310E+01 -.482E+00 0.832E-01 -.820E-04 -.406E-04 -.124E-04
-.544E+01 -.226E+02 -.492E+02 0.663E+01 0.237E+02 0.518E+02 -.113E+01 -.111E+01 -.272E+01 0.769E-04 -.131E-04 0.570E-04
0.358E+01 -.392E+02 0.272E+02 -.199E+01 0.424E+02 -.304E+02 -.211E+01 -.266E+01 0.325E+01 0.935E-04 0.703E-04 -.245E-04
-.836E+01 -.291E+02 0.458E+02 0.809E+01 0.304E+02 -.484E+02 -.285E+00 -.115E+01 0.288E+01 0.749E-04 0.487E-04 0.968E-05
-.394E+02 -.333E+02 -.187E+02 0.414E+02 0.348E+02 0.204E+02 -.210E+01 -.153E+01 -.177E+01 0.353E-04 0.418E-04 -.685E-04
0.321E+02 -.322E+02 -.485E-01 -.346E+02 0.308E+02 0.281E+01 0.267E+01 0.240E+01 -.332E+01 0.720E-04 0.138E-03 -.673E-04
-----------------------------------------------------------------------------------------------
0.102E+01 -.160E+02 -.105E+02 -.711E-14 0.114E-12 0.799E-14 -.102E+01 0.160E+02 0.105E+02 0.347E-02 -.178E-02 -.153E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69050 2.23009 4.87835 -0.001196 -0.150956 0.039282
5.42226 4.68573 4.08549 0.311426 0.150209 -0.259442
3.26421 3.54817 6.78365 0.035911 -0.066008 0.039890
3.65491 5.87398 5.48673 0.353381 -0.174817 -0.112634
3.30935 2.25203 5.77382 -0.000888 0.037602 0.042238
5.94047 3.19525 4.43722 0.119676 -0.143192 0.037840
2.95736 5.16318 6.79496 -0.013517 0.018586 0.052113
4.98884 6.20758 4.48825 -0.166641 -0.641848 0.545016
3.27490 1.04633 6.62976 0.026089 -0.131779 0.001128
2.16221 2.31503 4.83694 -0.110976 -0.034820 -0.086170
6.55634 2.69091 3.18872 0.059651 -0.274999 0.039546
6.88589 3.33184 5.57224 0.189670 -0.189660 0.094567
1.48171 5.39721 6.73970 0.135499 -0.005189 -0.119102
3.50548 5.69998 8.07673 0.062052 0.008236 -0.169362
3.68363 7.87860 4.27832 -0.516522 0.546217 0.125214
5.05015 6.80341 3.11257 -0.551411 0.093902 0.277314
5.98185 6.93403 5.33442 -0.078669 -0.043624 0.013502
3.29081 7.47182 4.81271 0.146468 1.002140 -0.560940
-----------------------------------------------------------------------------------
total drift: 0.005106 0.021661 -0.003163
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3005002890 eV
energy without entropy= -90.3261217665 energy(sigma->0) = -90.30904078
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.972 0.005 4.215
2 1.236 2.995 0.005 4.236
3 1.238 2.973 0.005 4.215
4 1.235 2.970 0.004 4.210
5 0.674 0.961 0.306 1.941
6 0.675 0.975 0.322 1.971
7 0.670 0.952 0.306 1.928
8 0.667 0.923 0.293 1.883
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.159 0.001 0.000 0.161
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.148 0.002 0.000 0.150
--------------------------------------------------
tot 9.16 15.73 1.25 26.13
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 159.073
User time (sec): 158.321
System time (sec): 0.752
Elapsed time (sec): 159.208
Maximum memory used (kb): 892256.
Average memory used (kb): N/A
Minor page faults: 181002
Major page faults: 0
Voluntary context switches: 2528