./iterations/neb0_image04_iter241_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 07:45:07
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.465 0.262 0.491- 5 1.64 6 1.64
2 0.554 0.506 0.427- 6 1.64 8 1.65
3 0.285 0.346 0.677- 7 1.64 5 1.64
4 0.244 0.580 0.554- 18 0.97 7 1.66
5 0.324 0.229 0.569- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.596 0.349 0.447- 11 1.50 12 1.51 1 1.64 2 1.64
7 0.243 0.503 0.701- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.580 0.667 0.400- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.344 0.104 0.646- 5 1.48
10 0.218 0.214 0.467- 5 1.48
11 0.648 0.291 0.318- 6 1.50
12 0.701 0.341 0.555- 6 1.51
13 0.105 0.511 0.759- 7 1.50
14 0.344 0.560 0.795- 7 1.49
15 0.453 0.738 0.435- 8 1.49
16 0.616 0.690 0.257- 8 1.49
17 0.693 0.717 0.484- 8 1.50
18 0.195 0.664 0.547- 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)
0.464775640 0.261704170 0.491457880
0.554377610 0.506159520 0.426569680
0.285245060 0.346434980 0.676932240
0.243621450 0.579606610 0.554406290
0.324408150 0.228810860 0.569043320
0.596249710 0.348930040 0.447413600
0.243232980 0.503073040 0.701312370
0.579702530 0.666852820 0.399742400
0.343508490 0.104004070 0.645809070
0.218231150 0.214138290 0.466797790
0.647871690 0.291379670 0.318375230
0.701244870 0.341325950 0.555495030
0.105293230 0.511231570 0.759044400
0.344347890 0.560005860 0.795043400
0.453346990 0.738101310 0.434917340
0.616236550 0.690244100 0.257126530
0.693150310 0.716864510 0.484187640
0.195241680 0.663650450 0.547384020
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)
0.46477564 0.26170417 0.49145788
0.55437761 0.50615952 0.42656968
0.28524506 0.34643498 0.67693224
0.24362145 0.57960661 0.55440629
0.32440815 0.22881086 0.56904332
0.59624971 0.34893004 0.44741360
0.24323298 0.50307304 0.70131237
0.57970253 0.66685282 0.39974240
0.34350849 0.10400407 0.64580907
0.21823115 0.21413829 0.46679779
0.64787169 0.29137967 0.31837523
0.70124487 0.34132595 0.55549503
0.10529323 0.51123157 0.75904440
0.34434789 0.56000586 0.79504340
0.45334699 0.73810131 0.43491734
0.61623655 0.69024410 0.25712653
0.69315031 0.71686451 0.48418764
0.19524168 0.66365045 0.54738402
position of ions in cartesian coordinates (Angst):
4.64775640 2.61704170 4.91457880
5.54377610 5.06159520 4.26569680
2.85245060 3.46434980 6.76932240
2.43621450 5.79606610 5.54406290
3.24408150 2.28810860 5.69043320
5.96249710 3.48930040 4.47413600
2.43232980 5.03073040 7.01312370
5.79702530 6.66852820 3.99742400
3.43508490 1.04004070 6.45809070
2.18231150 2.14138290 4.66797790
6.47871690 2.91379670 3.18375230
7.01244870 3.41325950 5.55495030
1.05293230 5.11231570 7.59044400
3.44347890 5.60005860 7.95043400
4.53346990 7.38101310 4.34917340
6.16236550 6.90244100 2.57126530
6.93150310 7.16864510 4.84187640
1.95241680 6.63650450 5.47384020
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1338
Maximum index for augmentation-charges 4064 (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) : 0.3662508E+03 (-0.1429049E+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 = 878.04746388
-Hartree energ DENC = -2673.25843270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73956799
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00841993
eigenvalues EBANDS = -271.01104666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.25079043 eV
energy without entropy = 366.24237050 energy(sigma->0) = 366.24798378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3651719E+03 (-0.3540853E+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 = 878.04746388
-Hartree energ DENC = -2673.25843270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73956799
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00412101
eigenvalues EBANDS = -636.17862077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.07891739 eV
energy without entropy = 1.07479638 energy(sigma->0) = 1.07754372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9713661E+02 (-0.9684571E+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 = 878.04746388
-Hartree energ DENC = -2673.25843270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73956799
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02415911
eigenvalues EBANDS = -733.33526984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.05769358 eV
energy without entropy = -96.08185269 energy(sigma->0) = -96.06574662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4191720E+01 (-0.4182337E+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 = 878.04746388
-Hartree energ DENC = -2673.25843270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73956799
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02658863
eigenvalues EBANDS = -737.52941951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24941373 eV
energy without entropy = -100.27600236 energy(sigma->0) = -100.25827661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8241264E-01 (-0.8238442E-01)
number of electron 49.9999834 magnetization
augmentation part 2.6818971 magnetization
Broyden mixing:
rms(total) = 0.22234E+01 rms(broyden)= 0.22223E+01
rms(prec ) = 0.27376E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.04746388
-Hartree energ DENC = -2673.25843270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73956799
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02647900
eigenvalues EBANDS = -737.61172252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182637 eV
energy without entropy = -100.35830537 energy(sigma->0) = -100.34065270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8673217E+01 (-0.3125845E+01)
number of electron 49.9999857 magnetization
augmentation part 2.1158512 magnetization
Broyden mixing:
rms(total) = 0.11637E+01 rms(broyden)= 0.11633E+01
rms(prec ) = 0.13016E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1638
1.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.04746388
-Hartree energ DENC = -2777.27142941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.49593160
PAW double counting = 3101.27310388 -3039.69526665
entropy T*S EENTRO = 0.02614200
eigenvalues EBANDS = -630.16970545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65860897 eV
energy without entropy = -91.68475097 energy(sigma->0) = -91.66732297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8418251E+00 (-0.1811326E+00)
number of electron 49.9999859 magnetization
augmentation part 2.0326094 magnetization
Broyden mixing:
rms(total) = 0.48482E+00 rms(broyden)= 0.48473E+00
rms(prec ) = 0.59668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2584
1.1215 1.3953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.04746388
-Hartree energ DENC = -2803.52989070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.57262480
PAW double counting = 4700.83477922 -4639.36832277
entropy T*S EENTRO = 0.02631557
eigenvalues EBANDS = -605.03490509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81678389 eV
energy without entropy = -90.84309947 energy(sigma->0) = -90.82555575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4070828E+00 (-0.5490768E-01)
number of electron 49.9999859 magnetization
augmentation part 2.0513664 magnetization
Broyden mixing:
rms(total) = 0.17999E+00 rms(broyden)= 0.17993E+00
rms(prec ) = 0.25044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3977
2.0753 1.0589 1.0589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.04746388
-Hartree energ DENC = -2819.30760208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.83991984
PAW double counting = 5410.26744018 -5348.81074209
entropy T*S EENTRO = 0.02551616
eigenvalues EBANDS = -590.10684817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40970109 eV
energy without entropy = -90.43521725 energy(sigma->0) = -90.41820647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9005549E-01 (-0.1453270E-01)
number of electron 49.9999858 magnetization
augmentation part 2.0611649 magnetization
Broyden mixing:
rms(total) = 0.62789E-01 rms(broyden)= 0.62664E-01
rms(prec ) = 0.11717E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3128
2.2643 1.1145 1.1145 0.7579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.04746388
-Hartree energ DENC = -2833.03954660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.72212414
PAW double counting = 5705.32930499 -5643.91681154
entropy T*S EENTRO = 0.02631637
eigenvalues EBANDS = -577.12364803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31964560 eV
energy without entropy = -90.34596197 energy(sigma->0) = -90.32841772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1865267E-01 (-0.4334422E-02)
number of electron 49.9999859 magnetization
augmentation part 2.0534322 magnetization
Broyden mixing:
rms(total) = 0.36974E-01 rms(broyden)= 0.36964E-01
rms(prec ) = 0.74173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3239
2.2118 1.5905 1.0260 1.0260 0.7650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.04746388
-Hartree energ DENC = -2840.05378729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07304501
PAW double counting = 5768.90333413 -5707.51557556
entropy T*S EENTRO = 0.02440889
eigenvalues EBANDS = -570.41503318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30099293 eV
energy without entropy = -90.32540182 energy(sigma->0) = -90.30912922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2060861E-02 (-0.1664407E-02)
number of electron 49.9999860 magnetization
augmentation part 2.0469421 magnetization
Broyden mixing:
rms(total) = 0.30898E-01 rms(broyden)= 0.30832E-01
rms(prec ) = 0.58963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3703
2.3111 2.3111 1.0388 1.0388 0.7609 0.7609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.04746388
-Hartree energ DENC = -2844.73253783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20451939
PAW double counting = 5740.09625483 -5678.69337062
entropy T*S EENTRO = 0.02394965
eigenvalues EBANDS = -565.88448427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30305379 eV
energy without entropy = -90.32700344 energy(sigma->0) = -90.31103700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1914181E-02 (-0.4300566E-03)
number of electron 49.9999859 magnetization
augmentation part 2.0489400 magnetization
Broyden mixing:
rms(total) = 0.15853E-01 rms(broyden)= 0.15764E-01
rms(prec ) = 0.34411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3983
2.5451 2.5451 1.1679 1.1679 0.9618 0.7002 0.7002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.04746388
-Hartree energ DENC = -2847.51693269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26525291
PAW double counting = 5711.95397868 -5650.53026018
entropy T*S EENTRO = 0.02462464
eigenvalues EBANDS = -563.18424641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30496797 eV
energy without entropy = -90.32959261 energy(sigma->0) = -90.31317618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3331533E-02 (-0.3497905E-03)
number of electron 49.9999859 magnetization
augmentation part 2.0513226 magnetization
Broyden mixing:
rms(total) = 0.10882E-01 rms(broyden)= 0.10867E-01
rms(prec ) = 0.21404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4146
2.7628 2.5149 1.5121 1.1215 1.1215 0.8957 0.6943 0.6943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.04746388
-Hartree energ DENC = -2849.11163488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28067591
PAW double counting = 5694.91796058 -5633.47630984
entropy T*S EENTRO = 0.02396642
eigenvalues EBANDS = -561.62557276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30829950 eV
energy without entropy = -90.33226592 energy(sigma->0) = -90.31628831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3491599E-02 (-0.1570595E-03)
number of electron 49.9999859 magnetization
augmentation part 2.0504581 magnetization
Broyden mixing:
rms(total) = 0.54930E-02 rms(broyden)= 0.54883E-02
rms(prec ) = 0.11967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6205
4.3440 2.5314 2.1220 1.1393 1.1393 1.0391 0.9093 0.6803 0.6803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.04746388
-Hartree energ DENC = -2850.76251311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31790170
PAW double counting = 5694.51398069 -5633.07386075
entropy T*S EENTRO = 0.02410610
eigenvalues EBANDS = -560.01402079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31179110 eV
energy without entropy = -90.33589720 energy(sigma->0) = -90.31982647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.3006616E-02 (-0.8890845E-04)
number of electron 49.9999859 magnetization
augmentation part 2.0490991 magnetization
Broyden mixing:
rms(total) = 0.58240E-02 rms(broyden)= 0.58171E-02
rms(prec ) = 0.95510E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6139
4.4813 2.5770 2.2819 1.1097 1.1097 1.1446 1.1446 0.9148 0.6874 0.6874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.04746388
-Hartree energ DENC = -2851.73104613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32533638
PAW double counting = 5692.58775052 -5631.14777937
entropy T*S EENTRO = 0.02394460
eigenvalues EBANDS = -559.05561878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31479772 eV
energy without entropy = -90.33874232 energy(sigma->0) = -90.32277925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2125429E-02 (-0.5204835E-04)
number of electron 49.9999859 magnetization
augmentation part 2.0502197 magnetization
Broyden mixing:
rms(total) = 0.46599E-02 rms(broyden)= 0.46396E-02
rms(prec ) = 0.78688E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7544
5.8462 2.7900 2.3338 1.8115 1.1287 1.1287 0.6902 0.6902 0.9784 0.9784
0.9221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.04746388
-Hartree energ DENC = -2851.81824897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31783958
PAW double counting = 5692.58586389 -5631.14447141
entropy T*S EENTRO = 0.02423763
eigenvalues EBANDS = -558.96475894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31692314 eV
energy without entropy = -90.34116078 energy(sigma->0) = -90.32500236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.1282864E-02 (-0.3189821E-04)
number of electron 49.9999859 magnetization
augmentation part 2.0504115 magnetization
Broyden mixing:
rms(total) = 0.38447E-02 rms(broyden)= 0.38431E-02
rms(prec ) = 0.53127E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7098
5.9770 2.8713 2.3149 2.0553 1.1162 1.1162 0.9522 0.9522 0.6859 0.6859
0.9170 0.8736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.04746388
-Hartree energ DENC = -2851.79622806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30931212
PAW double counting = 5691.73738698 -5630.29604119
entropy T*S EENTRO = 0.02410505
eigenvalues EBANDS = -558.97935598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31820601 eV
energy without entropy = -90.34231106 energy(sigma->0) = -90.32624103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.4313588E-03 (-0.1215795E-04)
number of electron 49.9999859 magnetization
augmentation part 2.0501193 magnetization
Broyden mixing:
rms(total) = 0.17190E-02 rms(broyden)= 0.17180E-02
rms(prec ) = 0.26593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7555
6.4888 3.2377 2.3978 2.0749 1.1324 1.1324 1.1849 1.1849 1.0103 0.6882
0.6882 0.8621 0.7384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.04746388
-Hartree energ DENC = -2851.84488524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31090460
PAW double counting = 5693.77220146 -5632.33124685
entropy T*S EENTRO = 0.02409179
eigenvalues EBANDS = -558.93231819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31863737 eV
energy without entropy = -90.34272916 energy(sigma->0) = -90.32666797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 657
total energy-change (2. order) :-0.2829688E-03 (-0.9531191E-05)
number of electron 49.9999859 magnetization
augmentation part 2.0498085 magnetization
Broyden mixing:
rms(total) = 0.15506E-02 rms(broyden)= 0.15470E-02
rms(prec ) = 0.20014E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7197
6.6321 3.3791 2.4506 2.1118 1.3915 1.0269 1.0269 1.0105 1.0105 0.6884
0.6884 0.8717 0.8936 0.8936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.04746388
-Hartree energ DENC = -2851.85036664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31100527
PAW double counting = 5694.88050717 -5633.43951446
entropy T*S EENTRO = 0.02404486
eigenvalues EBANDS = -558.92721160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31892034 eV
energy without entropy = -90.34296520 energy(sigma->0) = -90.32693529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1123571E-03 (-0.1250547E-05)
number of electron 49.9999859 magnetization
augmentation part 2.0498031 magnetization
Broyden mixing:
rms(total) = 0.12009E-02 rms(broyden)= 0.12004E-02
rms(prec ) = 0.15385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8167
7.1956 3.8351 2.4560 2.4560 1.5834 1.1111 1.1111 1.1683 1.1683 1.2331
0.6893 0.6893 0.8883 0.8329 0.8329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.04746388
-Hartree energ DENC = -2851.85599369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31137692
PAW double counting = 5694.27889649 -5632.83782594
entropy T*S EENTRO = 0.02403830
eigenvalues EBANDS = -558.92213984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31903269 eV
energy without entropy = -90.34307099 energy(sigma->0) = -90.32704546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.1030008E-03 (-0.4660647E-05)
number of electron 49.9999859 magnetization
augmentation part 2.0498240 magnetization
Broyden mixing:
rms(total) = 0.89380E-03 rms(broyden)= 0.89262E-03
rms(prec ) = 0.12224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8027
7.4498 4.1767 2.5237 2.5237 1.6359 1.4001 1.0474 1.0474 1.1266 1.1266
0.9320 0.9320 0.6876 0.6876 0.8539 0.6920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.04746388
-Hartree energ DENC = -2851.84059460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31064536
PAW double counting = 5693.05950695 -5631.61835669
entropy T*S EENTRO = 0.02403116
eigenvalues EBANDS = -558.93698295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31913569 eV
energy without entropy = -90.34316685 energy(sigma->0) = -90.32714608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1780733E-04 (-0.4111053E-06)
number of electron 49.9999859 magnetization
augmentation part 2.0498424 magnetization
Broyden mixing:
rms(total) = 0.48944E-03 rms(broyden)= 0.48932E-03
rms(prec ) = 0.66903E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7951
7.5651 4.4582 2.5286 2.5286 1.8252 1.0905 1.0905 1.1403 1.1403 1.1725
1.1725 0.6886 0.6886 0.9717 0.8768 0.8768 0.7023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.04746388
-Hartree energ DENC = -2851.83984311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31070388
PAW double counting = 5693.23426171 -5631.79315743
entropy T*S EENTRO = 0.02403814
eigenvalues EBANDS = -558.93777176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31915350 eV
energy without entropy = -90.34319164 energy(sigma->0) = -90.32716622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.1245886E-04 (-0.8720529E-06)
number of electron 49.9999859 magnetization
augmentation part 2.0498602 magnetization
Broyden mixing:
rms(total) = 0.26543E-03 rms(broyden)= 0.26408E-03
rms(prec ) = 0.34689E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7765
7.6785 4.6928 2.6376 2.6376 2.0225 0.9973 0.9973 1.3594 1.1179 1.1179
0.9138 0.9138 0.6886 0.6886 0.9351 0.9351 0.8213 0.8213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.04746388
-Hartree energ DENC = -2851.83765834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31062583
PAW double counting = 5693.22741246 -5631.78629034
entropy T*S EENTRO = 0.02404798
eigenvalues EBANDS = -558.93991862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31916596 eV
energy without entropy = -90.34321394 energy(sigma->0) = -90.32718195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7307801E-05 (-0.1328262E-06)
number of electron 49.9999859 magnetization
augmentation part 2.0498602 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.04746388
-Hartree energ DENC = -2851.83403243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31048037
PAW double counting = 5693.00967330 -5631.56853666
entropy T*S EENTRO = 0.02404801
eigenvalues EBANDS = -558.94342093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31917327 eV
energy without entropy = -90.34322128 energy(sigma->0) = -90.32718927
--------------------------------------------------------------------------------------------------------
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 -79.6418 2 -79.5645 3 -79.6128 4 -79.5648 5 -93.0543
6 -93.1132 7 -92.9506 8 -92.6747 9 -39.6287 10 -39.6174
11 -39.5395 12 -39.5098 13 -39.4687 14 -39.4593 15 -39.5905
16 -39.6257 17 -39.5812 18 -43.9465
E-fermi : -5.6784 XC(G=0): -2.6750 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1690 2.00000
2 -23.9123 2.00000
3 -23.5616 2.00000
4 -23.2646 2.00000
5 -14.0960 2.00000
6 -13.3598 2.00000
7 -12.4783 2.00000
8 -11.4781 2.00000
9 -10.4121 2.00000
10 -9.8355 2.00000
11 -9.3675 2.00000
12 -9.2673 2.00000
13 -8.7417 2.00000
14 -8.6310 2.00000
15 -8.4500 2.00000
16 -8.0091 2.00000
17 -7.8489 2.00000
18 -7.3300 2.00000
19 -7.1781 2.00000
20 -7.1109 2.00000
21 -6.6896 2.00000
22 -6.3732 2.00001
23 -6.2003 2.00140
24 -5.8613 2.02766
25 -5.8340 1.96832
26 -0.1010 0.00000
27 0.1456 0.00000
28 0.4954 0.00000
29 0.6305 0.00000
30 0.9597 0.00000
31 1.1765 0.00000
32 1.3946 0.00000
33 1.4893 0.00000
34 1.5997 0.00000
35 1.7334 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1694 2.00000
2 -23.9128 2.00000
3 -23.5620 2.00000
4 -23.2652 2.00000
5 -14.0962 2.00000
6 -13.3602 2.00000
7 -12.4786 2.00000
8 -11.4791 2.00000
9 -10.4105 2.00000
10 -9.8367 2.00000
11 -9.3671 2.00000
12 -9.2711 2.00000
13 -8.7421 2.00000
14 -8.6283 2.00000
15 -8.4509 2.00000
16 -8.0105 2.00000
17 -7.8498 2.00000
18 -7.3294 2.00000
19 -7.1778 2.00000
20 -7.1128 2.00000
21 -6.6914 2.00000
22 -6.3752 2.00001
23 -6.2009 2.00138
24 -5.8584 2.02279
25 -5.8400 1.98397
26 0.0966 0.00000
27 0.2053 0.00000
28 0.4594 0.00000
29 0.5633 0.00000
30 0.8940 0.00000
31 1.0217 0.00000
32 1.3753 0.00000
33 1.4532 0.00000
34 1.5824 0.00000
35 1.6418 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1695 2.00000
2 -23.9126 2.00000
3 -23.5620 2.00000
4 -23.2653 2.00000
5 -14.0958 2.00000
6 -13.3602 2.00000
7 -12.4800 2.00000
8 -11.4787 2.00000
9 -10.4072 2.00000
10 -9.8381 2.00000
11 -9.3734 2.00000
12 -9.2682 2.00000
13 -8.7402 2.00000
14 -8.6257 2.00000
15 -8.4519 2.00000
16 -8.0107 2.00000
17 -7.8543 2.00000
18 -7.3264 2.00000
19 -7.1823 2.00000
20 -7.1105 2.00000
21 -6.6897 2.00000
22 -6.3731 2.00001
23 -6.2026 2.00133
24 -5.8622 2.02900
25 -5.8317 1.96201
26 -0.0280 0.00000
27 0.2419 0.00000
28 0.4818 0.00000
29 0.6827 0.00000
30 0.8484 0.00000
31 1.0074 0.00000
32 1.1536 0.00000
33 1.5369 0.00000
34 1.6720 0.00000
35 1.7607 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1695 2.00000
2 -23.9127 2.00000
3 -23.5619 2.00000
4 -23.2652 2.00000
5 -14.0962 2.00000
6 -13.3600 2.00000
7 -12.4787 2.00000
8 -11.4788 2.00000
9 -10.4121 2.00000
10 -9.8360 2.00000
11 -9.3679 2.00000
12 -9.2678 2.00000
13 -8.7421 2.00000
14 -8.6311 2.00000
15 -8.4505 2.00000
16 -8.0102 2.00000
17 -7.8495 2.00000
18 -7.3305 2.00000
19 -7.1781 2.00000
20 -7.1122 2.00000
21 -6.6902 2.00000
22 -6.3737 2.00001
23 -6.2013 2.00137
24 -5.8614 2.02772
25 -5.8356 1.97274
26 -0.0520 0.00000
27 0.1747 0.00000
28 0.5591 0.00000
29 0.6755 0.00000
30 0.7286 0.00000
31 1.1984 0.00000
32 1.3457 0.00000
33 1.4568 0.00000
34 1.6091 0.00000
35 1.6631 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1694 2.00000
2 -23.9127 2.00000
3 -23.5619 2.00000
4 -23.2653 2.00000
5 -14.0957 2.00000
6 -13.3603 2.00000
7 -12.4798 2.00000
8 -11.4791 2.00000
9 -10.4052 2.00000
10 -9.8388 2.00000
11 -9.3726 2.00000
12 -9.2716 2.00000
13 -8.7400 2.00000
14 -8.6225 2.00000
15 -8.4523 2.00000
16 -8.0117 2.00000
17 -7.8546 2.00000
18 -7.3251 2.00000
19 -7.1814 2.00000
20 -7.1117 2.00000
21 -6.6905 2.00000
22 -6.3747 2.00001
23 -6.2025 2.00133
24 -5.8586 2.02315
25 -5.8366 1.97532
26 0.1642 0.00000
27 0.2908 0.00000
28 0.4979 0.00000
29 0.5865 0.00000
30 0.8334 0.00000
31 0.9817 0.00000
32 1.2145 0.00000
33 1.3891 0.00000
34 1.4205 0.00000
35 1.6765 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1694 2.00000
2 -23.9126 2.00000
3 -23.5620 2.00000
4 -23.2652 2.00000
5 -14.0958 2.00000
6 -13.3601 2.00000
7 -12.4801 2.00000
8 -11.4787 2.00000
9 -10.4069 2.00000
10 -9.8384 2.00000
11 -9.3733 2.00000
12 -9.2682 2.00000
13 -8.7400 2.00000
14 -8.6252 2.00000
15 -8.4520 2.00000
16 -8.0113 2.00000
17 -7.8542 2.00000
18 -7.3263 2.00000
19 -7.1817 2.00000
20 -7.1109 2.00000
21 -6.6895 2.00000
22 -6.3729 2.00001
23 -6.2031 2.00131
24 -5.8614 2.02773
25 -5.8326 1.96431
26 -0.0097 0.00000
27 0.2953 0.00000
28 0.5070 0.00000
29 0.6847 0.00000
30 0.8601 0.00000
31 0.9470 0.00000
32 1.2807 0.00000
33 1.4092 0.00000
34 1.5453 0.00000
35 1.6134 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1695 2.00000
2 -23.9128 2.00000
3 -23.5619 2.00000
4 -23.2652 2.00000
5 -14.0962 2.00000
6 -13.3601 2.00000
7 -12.4787 2.00000
8 -11.4791 2.00000
9 -10.4101 2.00000
10 -9.8369 2.00000
11 -9.3672 2.00000
12 -9.2713 2.00000
13 -8.7419 2.00000
14 -8.6280 2.00000
15 -8.4509 2.00000
16 -8.0112 2.00000
17 -7.8496 2.00000
18 -7.3291 2.00000
19 -7.1773 2.00000
20 -7.1133 2.00000
21 -6.6911 2.00000
22 -6.3751 2.00001
23 -6.2012 2.00137
24 -5.8577 2.02150
25 -5.8407 1.98586
26 0.0897 0.00000
27 0.2374 0.00000
28 0.5564 0.00000
29 0.6566 0.00000
30 0.9166 0.00000
31 0.9553 0.00000
32 1.2375 0.00000
33 1.3452 0.00000
34 1.5390 0.00000
35 1.6509 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1690 2.00000
2 -23.9124 2.00000
3 -23.5616 2.00000
4 -23.2649 2.00000
5 -14.0956 2.00000
6 -13.3601 2.00000
7 -12.4796 2.00000
8 -11.4787 2.00000
9 -10.4047 2.00000
10 -9.8388 2.00000
11 -9.3723 2.00000
12 -9.2714 2.00000
13 -8.7393 2.00000
14 -8.6219 2.00000
15 -8.4519 2.00000
16 -8.0120 2.00000
17 -7.8541 2.00000
18 -7.3243 2.00000
19 -7.1802 2.00000
20 -7.1115 2.00000
21 -6.6897 2.00000
22 -6.3739 2.00001
23 -6.2026 2.00133
24 -5.8574 2.02093
25 -5.8369 1.97611
26 0.1484 0.00000
27 0.3321 0.00000
28 0.5571 0.00000
29 0.6046 0.00000
30 0.8935 0.00000
31 1.0502 0.00000
32 1.1337 0.00000
33 1.3258 0.00000
34 1.5292 0.00000
35 1.5626 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
13.676 -16.756 -0.027 -0.017 0.004 0.033 0.021 -0.005
-16.756 20.560 0.034 0.021 -0.005 -0.043 -0.027 0.006
-0.027 0.034 -10.240 0.021 -0.055 12.648 -0.028 0.073
-0.017 0.021 0.021 -10.234 0.058 -0.028 12.639 -0.077
0.004 -0.005 -0.055 0.058 -10.336 0.073 -0.077 12.775
0.033 -0.043 12.648 -0.028 0.073 -15.540 0.037 -0.098
0.021 -0.027 -0.028 12.639 -0.077 0.037 -15.528 0.104
-0.005 0.006 0.073 -0.077 12.775 -0.098 0.104 -15.710
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.092 0.057 -0.015 0.037 0.023 -0.006
0.582 0.140 0.086 0.054 -0.012 0.016 0.010 -0.003
0.092 0.086 2.282 -0.046 0.111 0.286 -0.029 0.075
0.057 0.054 -0.046 2.285 -0.114 -0.029 0.280 -0.079
-0.015 -0.012 0.111 -0.114 2.477 0.075 -0.079 0.417
0.037 0.016 0.286 -0.029 0.075 0.041 -0.009 0.021
0.023 0.010 -0.029 0.280 -0.079 -0.009 0.040 -0.022
-0.006 -0.003 0.075 -0.079 0.417 0.021 -0.022 0.079
------------------------ 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 279.04622 975.63072 -376.63151 -47.77520 -153.06319 -546.74436
Hartree 1019.73925 1376.64563 455.45117 -23.67822 -100.03166 -396.13627
E(xc) -204.21530 -203.23499 -204.34388 -0.12700 -0.13450 -0.32187
Local -1887.49446 -2894.48378 -673.04783 61.48326 246.91363 931.53636
n-local 16.01123 15.66315 15.93909 -0.41651 -0.16939 0.60887
augment 7.93818 6.03386 8.13977 0.69029 0.28572 0.32690
Kinetic 757.59886 712.52403 763.57192 9.88389 5.92931 10.58648
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8429709 -3.6883208 -3.3882249 0.0604980 -0.2700694 -0.1438875
in kB -6.1571208 -5.9093439 -5.4285372 0.0969286 -0.4326991 -0.2305333
external PRESSURE = -5.8316673 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
-----------------------------------------------------------------------------------------------
-.474E+02 0.154E+03 0.613E+02 0.491E+02 -.165E+03 -.681E+02 -.146E+01 0.109E+02 0.675E+01 0.178E-03 0.722E-06 0.107E-03
-.484E+02 -.640E+02 0.645E+02 0.345E+02 0.634E+02 -.632E+02 0.140E+02 0.436E+00 -.133E+01 -.563E-03 -.411E-03 0.264E-03
0.652E+02 0.835E+02 -.164E+03 -.641E+02 -.916E+02 0.180E+03 -.105E+01 0.807E+01 -.166E+02 -.126E-04 -.200E-03 -.963E-04
0.722E+02 -.111E+03 0.904E+02 -.522E+02 0.916E+02 -.116E+03 -.199E+02 0.198E+02 0.256E+02 0.548E-03 -.398E-03 0.621E-03
0.844E+02 0.153E+03 0.778E+01 -.864E+02 -.156E+03 -.834E+01 0.216E+01 0.336E+01 0.618E+00 -.286E-03 -.454E-03 0.993E-04
-.155E+03 0.688E+02 0.409E+02 0.159E+03 -.698E+02 -.413E+02 -.352E+01 0.105E+01 0.441E+00 0.201E-03 0.102E-02 -.272E-03
0.634E+02 -.739E+02 -.152E+03 -.646E+02 0.762E+02 0.154E+03 0.981E+00 -.231E+01 -.220E+01 -.151E-04 -.620E-05 0.307E-03
-.490E+02 -.141E+03 0.467E+02 0.495E+02 0.145E+03 -.473E+02 -.567E+00 -.355E+01 0.758E+00 -.236E-03 -.795E-03 0.172E-03
0.174E+01 0.453E+02 -.240E+02 -.131E+01 -.482E+02 0.258E+02 -.432E+00 0.272E+01 -.168E+01 -.809E-06 -.609E-04 -.108E-05
0.389E+02 0.212E+02 0.317E+02 -.413E+02 -.215E+02 -.340E+02 0.229E+01 0.312E+00 0.223E+01 0.112E-04 -.428E-04 0.145E-04
-.266E+02 0.223E+02 0.409E+02 0.276E+02 -.234E+02 -.433E+02 -.106E+01 0.118E+01 0.264E+01 0.259E-04 -.592E-04 -.146E-05
-.418E+02 0.981E+01 -.268E+02 0.437E+02 -.998E+01 0.288E+02 -.212E+01 0.147E+00 -.218E+01 0.614E-05 0.103E-06 -.335E-04
0.422E+02 -.797E+01 -.294E+02 -.449E+02 0.807E+01 0.306E+02 0.286E+01 -.160E+00 -.118E+01 0.774E-05 -.373E-04 0.514E-05
-.199E+02 -.238E+02 -.421E+02 0.220E+02 0.250E+02 0.440E+02 -.214E+01 -.118E+01 -.198E+01 0.876E-06 0.228E-04 -.240E-04
0.174E+02 -.342E+02 0.300E+01 -.200E+02 0.356E+02 -.231E+01 0.266E+01 -.143E+01 -.756E+00 0.421E-04 0.603E-04 0.194E-04
-.139E+02 -.178E+02 0.396E+02 0.146E+02 0.183E+02 -.427E+02 -.770E+00 -.492E+00 0.297E+01 -.458E-05 0.567E-04 0.688E-05
-.318E+02 -.245E+02 -.153E+02 0.340E+02 0.255E+02 0.170E+02 -.230E+01 -.102E+01 -.170E+01 -.922E-04 -.648E-06 -.347E-04
0.550E+02 -.903E+02 0.134E+02 -.590E+02 0.973E+02 -.143E+02 0.402E+01 -.712E+01 0.850E+00 -.922E-04 0.287E-03 0.463E-04
-----------------------------------------------------------------------------------------------
0.640E+01 -.307E+02 -.133E+02 0.711E-14 -.995E-13 -.142E-13 -.639E+01 0.307E+02 0.133E+02 -.280E-03 -.101E-02 0.120E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64776 2.61704 4.91458 0.175935 0.059480 -0.060083
5.54378 5.06160 4.26570 0.137733 -0.134904 -0.042363
2.85245 3.46435 6.76932 -0.037090 -0.021570 -0.135416
2.43621 5.79607 5.54406 -0.000646 0.098115 0.008688
3.24408 2.28811 5.69043 0.112078 0.191965 0.057984
5.96250 3.48930 4.47414 0.146670 0.084625 -0.002683
2.43233 5.03073 7.01312 -0.146508 -0.000635 0.105116
5.79703 6.66853 3.99742 -0.014828 -0.109843 0.150494
3.43508 1.04004 6.45809 -0.002610 -0.136145 0.099297
2.18231 2.14138 4.66798 -0.115263 0.016540 -0.070712
6.47872 2.91380 3.18375 -0.116772 0.115478 0.217250
7.01245 3.41326 5.55495 -0.226091 -0.019034 -0.185831
1.05293 5.11232 7.59044 0.105520 -0.059285 0.042396
3.44348 5.60006 7.95043 -0.033293 0.036635 -0.040362
4.53347 7.38101 4.34917 0.115931 0.046952 -0.060845
6.16237 6.90244 2.57127 -0.049457 -0.008705 -0.059216
6.93150 7.16865 4.84188 -0.095743 -0.039620 -0.001687
1.95242 6.63650 5.47384 0.044434 -0.120048 -0.022025
-----------------------------------------------------------------------------------
total drift: 0.003819 -0.005229 -0.000023
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3191732688 eV
energy without entropy= -90.3432212798 energy(sigma->0) = -90.32718927
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.984 0.004 4.221
2 1.231 2.978 0.004 4.213
3 1.234 2.977 0.005 4.216
4 1.245 2.946 0.010 4.201
5 0.671 0.959 0.311 1.940
6 0.665 0.945 0.307 1.917
7 0.673 0.959 0.301 1.932
8 0.686 0.974 0.202 1.861
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.150 0.001 0.000 0.151
12 0.150 0.001 0.000 0.150
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.15 15.73 1.15 26.03
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.486
User time (sec): 161.598
System time (sec): 0.888
Elapsed time (sec): 162.618
Maximum memory used (kb): 893964.
Average memory used (kb): N/A
Minor page faults: 170078
Major page faults: 0
Voluntary context switches: 3812