iterations/neb0_image01_iter264_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 08:49:35
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 0.462 0.260 0.480- 5 1.64 6 1.64
2 0.554 0.478 0.350- 6 1.64 8 1.65
3 0.322 0.369 0.685- 5 1.64 7 1.65
4 0.273 0.631 0.621- 18 0.97 7 1.65
5 0.327 0.249 0.572- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.595 0.339 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.511 0.733- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.541 0.642 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.333 0.119 0.644- 5 1.48
10 0.208 0.258 0.484- 5 1.49
11 0.662 0.251 0.327- 6 1.48
12 0.683 0.372 0.542- 6 1.49
13 0.107 0.494 0.746- 7 1.48
14 0.320 0.547 0.861- 7 1.49
15 0.408 0.683 0.304- 8 1.49
16 0.651 0.706 0.281- 8 1.49
17 0.552 0.688 0.501- 8 1.50
18 0.359 0.676 0.616- 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)
0.462144890 0.259911870 0.479972760
0.554346360 0.478194210 0.349554510
0.321704360 0.368618800 0.684515890
0.272518050 0.631203360 0.620727260
0.327326190 0.248954910 0.572283770
0.595158000 0.339139840 0.426365060
0.254036890 0.511134720 0.732645540
0.540513260 0.642017170 0.358561130
0.332532820 0.119004520 0.643868350
0.208177010 0.257557230 0.483536340
0.661942690 0.251408140 0.327079270
0.682895460 0.372013130 0.542395090
0.107252450 0.494157270 0.745821850
0.320416620 0.547430100 0.860918620
0.408004190 0.682556420 0.304221060
0.650645570 0.705504270 0.281042750
0.551801980 0.687616960 0.501124410
0.358669100 0.676094760 0.616424240
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)
0.46214489 0.25991187 0.47997276
0.55434636 0.47819421 0.34955451
0.32170436 0.36861880 0.68451589
0.27251805 0.63120336 0.62072726
0.32732619 0.24895491 0.57228377
0.59515800 0.33913984 0.42636506
0.25403689 0.51113472 0.73264554
0.54051326 0.64201717 0.35856113
0.33253282 0.11900452 0.64386835
0.20817701 0.25755723 0.48353634
0.66194269 0.25140814 0.32707927
0.68289546 0.37201313 0.54239509
0.10725245 0.49415727 0.74582185
0.32041662 0.54743010 0.86091862
0.40800419 0.68255642 0.30422106
0.65064557 0.70550427 0.28104275
0.55180198 0.68761696 0.50112441
0.35866910 0.67609476 0.61642424
position of ions in cartesian coordinates (Angst):
4.62144890 2.59911870 4.79972760
5.54346360 4.78194210 3.49554510
3.21704360 3.68618800 6.84515890
2.72518050 6.31203360 6.20727260
3.27326190 2.48954910 5.72283770
5.95158000 3.39139840 4.26365060
2.54036890 5.11134720 7.32645540
5.40513260 6.42017170 3.58561130
3.32532820 1.19004520 6.43868350
2.08177010 2.57557230 4.83536340
6.61942690 2.51408140 3.27079270
6.82895460 3.72013130 5.42395090
1.07252450 4.94157270 7.45821850
3.20416620 5.47430100 8.60918620
4.08004190 6.82556420 3.04221060
6.50645570 7.05504270 2.81042750
5.51801980 6.87616960 5.01124410
3.58669100 6.76094760 6.16424240
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3628130E+03 (-0.1433105E+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 = 838.17819658
-Hartree energ DENC = -2632.57278045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85504418
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00979875
eigenvalues EBANDS = -275.38206913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.81300791 eV
energy without entropy = 362.80320916 energy(sigma->0) = 362.80974166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.3588365E+03 (-0.3446980E+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 = 838.17819658
-Hartree energ DENC = -2632.57278045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85504418
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00164562
eigenvalues EBANDS = -634.21044307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.97648084 eV
energy without entropy = 3.97483522 energy(sigma->0) = 3.97593230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9944863E+02 (-0.9909251E+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 = 838.17819658
-Hartree energ DENC = -2632.57278045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85504418
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02229605
eigenvalues EBANDS = -733.67972712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.47215277 eV
energy without entropy = -95.49444882 energy(sigma->0) = -95.47958479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4764729E+01 (-0.4751671E+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 = 838.17819658
-Hartree energ DENC = -2632.57278045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85504418
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03092342
eigenvalues EBANDS = -738.45308354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23688183 eV
energy without entropy = -100.26780525 energy(sigma->0) = -100.24718963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9298688E-01 (-0.9294864E-01)
number of electron 50.0000161 magnetization
augmentation part 2.6705380 magnetization
Broyden mixing:
rms(total) = 0.22224E+01 rms(broyden)= 0.22214E+01
rms(prec ) = 0.27326E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.17819658
-Hartree energ DENC = -2632.57278045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85504418
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03049438
eigenvalues EBANDS = -738.54564138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32986871 eV
energy without entropy = -100.36036308 energy(sigma->0) = -100.34003350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8625418E+01 (-0.3092879E+01)
number of electron 50.0000136 magnetization
augmentation part 2.1073727 magnetization
Broyden mixing:
rms(total) = 0.11695E+01 rms(broyden)= 0.11691E+01
rms(prec ) = 0.13021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1675
1.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.17819658
-Hartree energ DENC = -2735.59362239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62556018
PAW double counting = 3106.49453060 -3044.90753606
entropy T*S EENTRO = 0.01995425
eigenvalues EBANDS = -632.15668462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70445027 eV
energy without entropy = -91.72440452 energy(sigma->0) = -91.71110168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8101405E+00 (-0.1832746E+00)
number of electron 50.0000134 magnetization
augmentation part 2.0204958 magnetization
Broyden mixing:
rms(total) = 0.48418E+00 rms(broyden)= 0.48412E+00
rms(prec ) = 0.58983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2618
1.1407 1.3829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.17819658
-Hartree energ DENC = -2761.69997737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71357595
PAW double counting = 4733.51873151 -4672.04048021
entropy T*S EENTRO = 0.01860056
eigenvalues EBANDS = -607.21810802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89430982 eV
energy without entropy = -90.91291037 energy(sigma->0) = -90.90051000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3787579E+00 (-0.5554819E-01)
number of electron 50.0000135 magnetization
augmentation part 2.0439497 magnetization
Broyden mixing:
rms(total) = 0.16812E+00 rms(broyden)= 0.16811E+00
rms(prec ) = 0.22789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.2071 1.0999 1.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.17819658
-Hartree energ DENC = -2776.57717248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95075560
PAW double counting = 5447.68656671 -5386.20901426
entropy T*S EENTRO = 0.01781190
eigenvalues EBANDS = -593.19784717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51555193 eV
energy without entropy = -90.53336382 energy(sigma->0) = -90.52148923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8401719E-01 (-0.1354961E-01)
number of electron 50.0000135 magnetization
augmentation part 2.0470898 magnetization
Broyden mixing:
rms(total) = 0.42623E-01 rms(broyden)= 0.42600E-01
rms(prec ) = 0.84131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5254
2.3786 1.1077 1.1077 1.5077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.17819658
-Hartree energ DENC = -2792.54267451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98619291
PAW double counting = 5760.09026864 -5698.66849604
entropy T*S EENTRO = 0.01729642
eigenvalues EBANDS = -578.12746992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43153473 eV
energy without entropy = -90.44883115 energy(sigma->0) = -90.43730021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4884233E-02 (-0.4549256E-02)
number of electron 50.0000134 magnetization
augmentation part 2.0360567 magnetization
Broyden mixing:
rms(total) = 0.31615E-01 rms(broyden)= 0.31602E-01
rms(prec ) = 0.53489E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5429
2.2859 2.2859 0.9096 1.1166 1.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.17819658
-Hartree energ DENC = -2801.22355023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35456656
PAW double counting = 5797.12512767 -5735.71698424
entropy T*S EENTRO = 0.01712132
eigenvalues EBANDS = -569.79627935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42665050 eV
energy without entropy = -90.44377182 energy(sigma->0) = -90.43235761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3775791E-02 (-0.6461389E-03)
number of electron 50.0000134 magnetization
augmentation part 2.0382848 magnetization
Broyden mixing:
rms(total) = 0.13908E-01 rms(broyden)= 0.13906E-01
rms(prec ) = 0.32175E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5480
2.6752 1.9555 1.0430 1.1500 1.2321 1.2321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.17819658
-Hartree energ DENC = -2802.14609374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30471125
PAW double counting = 5745.43650919 -5683.99566008
entropy T*S EENTRO = 0.01681296
eigenvalues EBANDS = -568.86005364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43042629 eV
energy without entropy = -90.44723925 energy(sigma->0) = -90.43603061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3595108E-02 (-0.7192130E-03)
number of electron 50.0000134 magnetization
augmentation part 2.0430611 magnetization
Broyden mixing:
rms(total) = 0.13125E-01 rms(broyden)= 0.13114E-01
rms(prec ) = 0.23150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5152
2.6085 2.6085 0.9534 1.1240 1.1240 1.0941 1.0941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.17819658
-Hartree energ DENC = -2804.47585902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37141050
PAW double counting = 5742.20196636 -5680.74761062
entropy T*S EENTRO = 0.01641651
eigenvalues EBANDS = -566.61369291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43402140 eV
energy without entropy = -90.45043791 energy(sigma->0) = -90.43949357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.2607400E-02 (-0.1640172E-03)
number of electron 50.0000134 magnetization
augmentation part 2.0414772 magnetization
Broyden mixing:
rms(total) = 0.74679E-02 rms(broyden)= 0.74665E-02
rms(prec ) = 0.14488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6481
3.3173 2.5698 2.0174 0.9286 1.0874 1.0874 1.0884 1.0884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.17819658
-Hartree energ DENC = -2805.38634342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36188262
PAW double counting = 5724.60395747 -5663.14811539
entropy T*S EENTRO = 0.01646376
eigenvalues EBANDS = -565.69782161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43662880 eV
energy without entropy = -90.45309256 energy(sigma->0) = -90.44211672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3018296E-02 (-0.1296299E-03)
number of electron 50.0000134 magnetization
augmentation part 2.0402415 magnetization
Broyden mixing:
rms(total) = 0.58675E-02 rms(broyden)= 0.58646E-02
rms(prec ) = 0.92043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7170
4.4262 2.4710 2.3588 1.1377 1.1377 1.0522 0.9026 0.9833 0.9833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.17819658
-Hartree energ DENC = -2806.77584941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39466330
PAW double counting = 5733.64169566 -5672.18631437
entropy T*S EENTRO = 0.01636308
eigenvalues EBANDS = -564.34355313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43964710 eV
energy without entropy = -90.45601018 energy(sigma->0) = -90.44510146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1964058E-02 (-0.3739242E-04)
number of electron 50.0000134 magnetization
augmentation part 2.0391325 magnetization
Broyden mixing:
rms(total) = 0.46287E-02 rms(broyden)= 0.46275E-02
rms(prec ) = 0.67992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7792
5.1847 2.6403 2.3812 1.4624 1.0710 1.0710 1.0736 1.0736 0.9169 0.9169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.17819658
-Hartree energ DENC = -2807.31004565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40990563
PAW double counting = 5738.80570770 -5677.35358107
entropy T*S EENTRO = 0.01626149
eigenvalues EBANDS = -563.82320703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44161115 eV
energy without entropy = -90.45787265 energy(sigma->0) = -90.44703165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1485433E-02 (-0.8351026E-04)
number of electron 50.0000134 magnetization
augmentation part 2.0411428 magnetization
Broyden mixing:
rms(total) = 0.35580E-02 rms(broyden)= 0.35536E-02
rms(prec ) = 0.49139E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8882
6.1186 3.0381 2.5712 1.8532 1.0193 1.0193 1.1330 1.1330 1.0701 0.9401
0.8745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.17819658
-Hartree energ DENC = -2807.22871605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39429825
PAW double counting = 5733.22713081 -5671.77041878
entropy T*S EENTRO = 0.01620177
eigenvalues EBANDS = -563.89494035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44309659 eV
energy without entropy = -90.45929835 energy(sigma->0) = -90.44849718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.7069945E-03 (-0.1251479E-04)
number of electron 50.0000134 magnetization
augmentation part 2.0411659 magnetization
Broyden mixing:
rms(total) = 0.26633E-02 rms(broyden)= 0.26631E-02
rms(prec ) = 0.33669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8741
6.5123 3.1106 2.5054 2.1410 1.0339 1.0339 1.1421 1.1421 1.0621 0.8941
0.9556 0.9556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.17819658
-Hartree energ DENC = -2807.27355203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39318530
PAW double counting = 5734.80145583 -5673.34483883
entropy T*S EENTRO = 0.01623841
eigenvalues EBANDS = -563.84964003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44380358 eV
energy without entropy = -90.46004199 energy(sigma->0) = -90.44921638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2547407E-03 (-0.1148941E-04)
number of electron 50.0000134 magnetization
augmentation part 2.0408323 magnetization
Broyden mixing:
rms(total) = 0.92427E-03 rms(broyden)= 0.92203E-03
rms(prec ) = 0.12598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9429
6.9950 3.4673 2.4682 2.4682 1.6705 1.0509 1.0509 1.1577 1.1577 1.0085
1.0085 0.8771 0.8771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.17819658
-Hartree energ DENC = -2807.24472164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39120139
PAW double counting = 5735.43798908 -5673.98122804
entropy T*S EENTRO = 0.01624997
eigenvalues EBANDS = -563.87689685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44405832 eV
energy without entropy = -90.46030829 energy(sigma->0) = -90.44947498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 514
total energy-change (2. order) :-0.1630480E-03 (-0.2973317E-05)
number of electron 50.0000134 magnetization
augmentation part 2.0404947 magnetization
Broyden mixing:
rms(total) = 0.56749E-03 rms(broyden)= 0.56687E-03
rms(prec ) = 0.72921E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9498
7.2549 4.0901 2.7061 2.2673 1.8298 1.0324 1.0324 1.1302 1.1302 1.0823
1.0823 0.9613 0.8491 0.8491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.17819658
-Hartree energ DENC = -2807.26434712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39296925
PAW double counting = 5737.15389304 -5675.69772983
entropy T*S EENTRO = 0.01623944
eigenvalues EBANDS = -563.85859392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44422137 eV
energy without entropy = -90.46046081 energy(sigma->0) = -90.44963451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3070294E-04 (-0.5075385E-06)
number of electron 50.0000134 magnetization
augmentation part 2.0404203 magnetization
Broyden mixing:
rms(total) = 0.74274E-03 rms(broyden)= 0.74267E-03
rms(prec ) = 0.91147E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9313
7.5143 4.1644 2.5997 1.9742 1.9742 1.0614 1.0614 1.2014 1.2014 1.3539
1.1445 1.1445 0.8736 0.8506 0.8506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.17819658
-Hartree energ DENC = -2807.27161294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39351417
PAW double counting = 5737.32984874 -5675.87381473
entropy T*S EENTRO = 0.01624771
eigenvalues EBANDS = -563.85178279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44425207 eV
energy without entropy = -90.46049978 energy(sigma->0) = -90.44966797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.2967432E-04 (-0.4870035E-06)
number of electron 50.0000134 magnetization
augmentation part 2.0404460 magnetization
Broyden mixing:
rms(total) = 0.49082E-03 rms(broyden)= 0.49075E-03
rms(prec ) = 0.62628E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9542
7.6383 4.5600 2.7485 2.7485 2.1351 1.5180 1.0384 1.0384 1.0796 1.0796
1.0893 1.0893 0.8879 0.8879 0.8920 0.8368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.17819658
-Hartree energ DENC = -2807.26053420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39309366
PAW double counting = 5736.19335372 -5674.73739080
entropy T*S EENTRO = 0.01624656
eigenvalues EBANDS = -563.86239845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44428175 eV
energy without entropy = -90.46052830 energy(sigma->0) = -90.44969726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1301622E-04 (-0.4984645E-06)
number of electron 50.0000134 magnetization
augmentation part 2.0405237 magnetization
Broyden mixing:
rms(total) = 0.20338E-03 rms(broyden)= 0.20307E-03
rms(prec ) = 0.25576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9139
7.6490 4.6506 2.7547 2.7547 2.0063 1.7442 1.0471 1.0471 1.0539 1.0539
1.1107 1.1107 0.9890 0.9890 0.8811 0.8811 0.8132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.17819658
-Hartree energ DENC = -2807.25000989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39257837
PAW double counting = 5735.81353273 -5674.35743688
entropy T*S EENTRO = 0.01623924
eigenvalues EBANDS = -563.87254611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44429476 eV
energy without entropy = -90.46053400 energy(sigma->0) = -90.44970784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1692956E-05 (-0.1849642E-06)
number of electron 50.0000134 magnetization
augmentation part 2.0405237 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.17819658
-Hartree energ DENC = -2807.24737195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39233829
PAW double counting = 5735.85690097 -5674.40075701
entropy T*S EENTRO = 0.01623721
eigenvalues EBANDS = -563.87499173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44429646 eV
energy without entropy = -90.46053367 energy(sigma->0) = -90.44970886
--------------------------------------------------------------------------------------------------------
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 -79.6984 2 -79.7169 3 -79.6413 4 -79.6435 5 -93.0884
6 -93.1150 7 -92.9727 8 -92.8764 9 -39.6275 10 -39.6202
11 -39.6529 12 -39.6451 13 -39.6254 14 -39.6268 15 -39.7956
16 -39.8012 17 -39.9355 18 -43.9112
E-fermi : -5.8133 XC(G=0): -2.6581 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2104 2.00000
2 -24.0257 2.00000
3 -23.6784 2.00000
4 -23.3482 2.00000
5 -14.1129 2.00000
6 -13.3737 2.00000
7 -12.6451 2.00000
8 -11.6001 2.00000
9 -10.5941 2.00000
10 -9.7279 2.00000
11 -9.4606 2.00000
12 -9.2710 2.00000
13 -9.0508 2.00000
14 -8.6181 2.00000
15 -8.4575 2.00000
16 -8.2165 2.00000
17 -7.9153 2.00000
18 -7.7385 2.00000
19 -7.1687 2.00000
20 -6.8607 2.00000
21 -6.7246 2.00000
22 -6.5643 2.00000
23 -6.3672 2.00064
24 -6.2198 2.01437
25 -5.9754 1.98540
26 -0.0292 0.00000
27 0.0365 0.00000
28 0.5495 0.00000
29 0.6693 0.00000
30 0.7125 0.00000
31 1.0973 0.00000
32 1.3823 0.00000
33 1.5058 0.00000
34 1.6231 0.00000
35 1.6629 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2110 2.00000
2 -24.0263 2.00000
3 -23.6789 2.00000
4 -23.3486 2.00000
5 -14.1132 2.00000
6 -13.3740 2.00000
7 -12.6457 2.00000
8 -11.6004 2.00000
9 -10.5937 2.00000
10 -9.7278 2.00000
11 -9.4631 2.00000
12 -9.2713 2.00000
13 -9.0506 2.00000
14 -8.6185 2.00000
15 -8.4574 2.00000
16 -8.2161 2.00000
17 -7.9164 2.00000
18 -7.7393 2.00000
19 -7.1710 2.00000
20 -6.8622 2.00000
21 -6.7252 2.00000
22 -6.5654 2.00000
23 -6.3703 2.00059
24 -6.2135 2.01592
25 -5.9812 1.99906
26 0.0305 0.00000
27 0.0942 0.00000
28 0.5784 0.00000
29 0.6814 0.00000
30 0.7798 0.00000
31 0.9455 0.00000
32 1.2394 0.00000
33 1.4328 0.00000
34 1.6524 0.00000
35 1.6872 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2109 2.00000
2 -24.0262 2.00000
3 -23.6788 2.00000
4 -23.3486 2.00000
5 -14.1128 2.00000
6 -13.3738 2.00000
7 -12.6466 2.00000
8 -11.6008 2.00000
9 -10.5919 2.00000
10 -9.7285 2.00000
11 -9.4612 2.00000
12 -9.2724 2.00000
13 -9.0506 2.00000
14 -8.6169 2.00000
15 -8.4610 2.00000
16 -8.2183 2.00000
17 -7.9193 2.00000
18 -7.7381 2.00000
19 -7.1679 2.00000
20 -6.8625 2.00000
21 -6.7287 2.00000
22 -6.5644 2.00000
23 -6.3647 2.00068
24 -6.2209 2.01411
25 -5.9698 1.97104
26 -0.0042 0.00000
27 0.0757 0.00000
28 0.5182 0.00000
29 0.6500 0.00000
30 0.9679 0.00000
31 0.9768 0.00000
32 1.0693 0.00000
33 1.4314 0.00000
34 1.5841 0.00000
35 1.7109 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2109 2.00000
2 -24.0262 2.00000
3 -23.6790 2.00000
4 -23.3485 2.00000
5 -14.1132 2.00000
6 -13.3736 2.00000
7 -12.6457 2.00000
8 -11.6010 2.00000
9 -10.5939 2.00000
10 -9.7286 2.00000
11 -9.4618 2.00000
12 -9.2727 2.00000
13 -9.0492 2.00000
14 -8.6171 2.00000
15 -8.4580 2.00000
16 -8.2177 2.00000
17 -7.9167 2.00000
18 -7.7388 2.00000
19 -7.1713 2.00000
20 -6.8584 2.00000
21 -6.7253 2.00000
22 -6.5632 2.00000
23 -6.3719 2.00057
24 -6.2207 2.01414
25 -5.9759 1.98671
26 0.0251 0.00000
27 0.1165 0.00000
28 0.4910 0.00000
29 0.6574 0.00000
30 0.7802 0.00000
31 1.0208 0.00000
32 1.1562 0.00000
33 1.4226 0.00000
34 1.6118 0.00000
35 1.6889 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2109 2.00000
2 -24.0262 2.00000
3 -23.6789 2.00000
4 -23.3486 2.00000
5 -14.1128 2.00000
6 -13.3738 2.00000
7 -12.6467 2.00000
8 -11.6006 2.00000
9 -10.5913 2.00000
10 -9.7279 2.00000
11 -9.4634 2.00000
12 -9.2722 2.00000
13 -9.0497 2.00000
14 -8.6169 2.00000
15 -8.4607 2.00000
16 -8.2176 2.00000
17 -7.9197 2.00000
18 -7.7383 2.00000
19 -7.1696 2.00000
20 -6.8632 2.00000
21 -6.7282 2.00000
22 -6.5647 2.00000
23 -6.3670 2.00064
24 -6.2140 2.01581
25 -5.9745 1.98326
26 0.0449 0.00000
27 0.1104 0.00000
28 0.5911 0.00000
29 0.7247 0.00000
30 0.8489 0.00000
31 1.0287 0.00000
32 1.2037 0.00000
33 1.2880 0.00000
34 1.4743 0.00000
35 1.5386 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2109 2.00000
2 -24.0262 2.00000
3 -23.6790 2.00000
4 -23.3485 2.00000
5 -14.1130 2.00000
6 -13.3735 2.00000
7 -12.6468 2.00000
8 -11.6009 2.00000
9 -10.5914 2.00000
10 -9.7287 2.00000
11 -9.4619 2.00000
12 -9.2738 2.00000
13 -9.0485 2.00000
14 -8.6155 2.00000
15 -8.4611 2.00000
16 -8.2191 2.00000
17 -7.9200 2.00000
18 -7.7379 2.00000
19 -7.1698 2.00000
20 -6.8592 2.00000
21 -6.7285 2.00000
22 -6.5626 2.00000
23 -6.3687 2.00062
24 -6.2214 2.01400
25 -5.9695 1.97002
26 0.0397 0.00000
27 0.1346 0.00000
28 0.5445 0.00000
29 0.6755 0.00000
30 0.8079 0.00000
31 1.0081 0.00000
32 1.1366 0.00000
33 1.3007 0.00000
34 1.4600 0.00000
35 1.7711 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2108 2.00000
2 -24.0262 2.00000
3 -23.6789 2.00000
4 -23.3486 2.00000
5 -14.1133 2.00000
6 -13.3737 2.00000
7 -12.6457 2.00000
8 -11.6007 2.00000
9 -10.5932 2.00000
10 -9.7281 2.00000
11 -9.4638 2.00000
12 -9.2725 2.00000
13 -9.0484 2.00000
14 -8.6170 2.00000
15 -8.4577 2.00000
16 -8.2169 2.00000
17 -7.9170 2.00000
18 -7.7392 2.00000
19 -7.1730 2.00000
20 -6.8590 2.00000
21 -6.7249 2.00000
22 -6.5636 2.00000
23 -6.3739 2.00054
24 -6.2139 2.01584
25 -5.9808 1.99807
26 0.0437 0.00000
27 0.1917 0.00000
28 0.6194 0.00000
29 0.6608 0.00000
30 0.8037 0.00000
31 0.9945 0.00000
32 1.1883 0.00000
33 1.2769 0.00000
34 1.4067 0.00000
35 1.5915 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2106 2.00000
2 -24.0258 2.00000
3 -23.6784 2.00000
4 -23.3482 2.00000
5 -14.1128 2.00000
6 -13.3733 2.00000
7 -12.6466 2.00000
8 -11.6003 2.00000
9 -10.5905 2.00000
10 -9.7279 2.00000
11 -9.4638 2.00000
12 -9.2732 2.00000
13 -9.0474 2.00000
14 -8.6151 2.00000
15 -8.4604 2.00000
16 -8.2179 2.00000
17 -7.9199 2.00000
18 -7.7374 2.00000
19 -7.1710 2.00000
20 -6.8592 2.00000
21 -6.7276 2.00000
22 -6.5625 2.00000
23 -6.3702 2.00059
24 -6.2139 2.01584
25 -5.9738 1.98152
26 0.0792 0.00000
27 0.1736 0.00000
28 0.5852 0.00000
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30 0.9553 0.00000
31 1.0850 0.00000
32 1.1302 0.00000
33 1.2961 0.00000
34 1.4141 0.00000
35 1.5137 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
13.683 -16.765 -0.033 -0.019 0.001 0.042 0.024 -0.001
-16.765 20.572 0.043 0.024 -0.001 -0.054 -0.031 0.002
-0.033 0.043 -10.244 0.018 -0.041 12.654 -0.024 0.054
-0.019 0.024 0.018 -10.259 0.067 -0.024 12.673 -0.090
0.001 -0.001 -0.041 0.067 -10.344 0.054 -0.090 12.787
0.042 -0.054 12.654 -0.024 0.054 -15.549 0.032 -0.073
0.024 -0.031 -0.024 12.673 -0.090 0.032 -15.575 0.121
-0.001 0.002 0.054 -0.090 12.787 -0.073 0.121 -15.728
total augmentation occupancy for first ion, spin component: 1
3.024 0.580 0.115 0.065 -0.004 0.046 0.026 -0.001
0.580 0.140 0.108 0.061 -0.003 0.021 0.012 -0.000
0.115 0.108 2.265 -0.036 0.083 0.275 -0.024 0.056
0.065 0.061 -0.036 2.306 -0.136 -0.024 0.297 -0.092
-0.004 -0.003 0.083 -0.136 2.467 0.056 -0.092 0.411
0.046 0.021 0.275 -0.024 0.056 0.038 -0.007 0.016
0.026 0.012 -0.024 0.297 -0.092 -0.007 0.044 -0.026
-0.001 -0.000 0.056 -0.092 0.411 0.016 -0.026 0.077
------------------------ 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 -21.40602 853.12792 6.45427 -26.93058 -90.76474 -595.15282
Hartree 711.70571 1308.36576 787.18334 -40.09763 -51.04433 -425.25876
E(xc) -204.14587 -203.61295 -204.38534 0.10473 -0.08477 -0.33371
Local -1265.00840 -2719.60364 -1386.75272 75.70806 137.30097 1006.92470
n-local 17.15088 16.72009 15.93442 0.38057 -0.45591 -0.19507
augment 6.88761 6.67738 8.12234 -0.60057 0.26906 0.50298
Kinetic 744.28153 728.01184 762.95046 -8.49098 4.49481 13.38582
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0015110 -2.7805371 -2.9601751 0.0736010 -0.2849190 -0.1268649
in kB -4.8089529 -4.4549135 -4.7427254 0.1179218 -0.4564908 -0.2032601
external PRESSURE = -4.6688639 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
-----------------------------------------------------------------------------------------------
-.269E+02 0.160E+03 0.562E+02 0.273E+02 -.173E+03 -.640E+02 -.404E+00 0.137E+02 0.778E+01 -.148E-03 -.646E-03 0.286E-03
-.501E+02 -.340E+02 0.143E+03 0.449E+02 0.286E+02 -.160E+03 0.519E+01 0.544E+01 0.173E+02 0.272E-03 0.266E-03 -.331E-03
0.136E+02 0.639E+02 -.144E+03 -.184E+01 -.678E+02 0.157E+03 -.118E+02 0.400E+01 -.131E+02 -.871E-04 -.262E-03 0.317E-03
0.100E+03 -.158E+03 0.370E+02 -.133E+03 0.163E+03 -.570E+02 0.322E+02 -.532E+01 0.200E+02 -.768E-03 0.752E-03 -.561E-04
0.104E+03 0.136E+03 0.172E+01 -.107E+03 -.138E+03 -.197E+01 0.285E+01 0.245E+01 0.279E+00 -.243E-03 -.250E-03 0.330E-03
-.156E+03 0.664E+02 0.156E+02 0.159E+03 -.673E+02 -.151E+02 -.366E+01 0.861E+00 -.516E+00 0.423E-03 -.533E-03 0.287E-03
0.862E+02 -.355E+02 -.141E+03 -.879E+02 0.371E+02 0.143E+03 0.168E+01 -.176E+01 -.236E+01 -.111E-03 0.446E-03 -.196E-03
-.215E+02 -.144E+03 0.395E+02 0.212E+02 0.148E+03 -.397E+02 0.259E+00 -.314E+01 0.152E+00 -.484E-04 0.801E-03 -.207E-04
0.714E+01 0.450E+02 -.221E+02 -.702E+01 -.478E+02 0.236E+02 -.110E+00 0.280E+01 -.154E+01 -.400E-04 -.905E-04 0.428E-04
0.444E+02 0.137E+02 0.270E+02 -.470E+02 -.135E+02 -.289E+02 0.253E+01 -.175E+00 0.189E+01 -.523E-04 -.521E-04 0.594E-04
-.318E+02 0.307E+02 0.310E+02 0.332E+02 -.326E+02 -.332E+02 -.144E+01 0.190E+01 0.216E+01 0.722E-04 -.120E-03 -.425E-04
-.419E+02 -.861E+00 -.304E+02 0.437E+02 0.153E+01 0.328E+02 -.185E+01 -.681E+00 -.244E+01 0.105E-03 -.315E-04 0.104E-03
0.488E+02 0.504E+00 -.174E+02 -.520E+02 -.866E+00 0.177E+02 0.318E+01 0.351E+00 -.283E+00 -.431E-04 0.249E-04 0.191E-04
-.931E+01 -.145E+02 -.458E+02 0.107E+02 0.152E+02 0.486E+02 -.140E+01 -.760E+00 -.273E+01 0.128E-05 0.487E-04 0.432E-04
0.281E+02 -.240E+02 0.243E+02 -.309E+02 0.249E+02 -.255E+02 0.282E+01 -.846E+00 0.115E+01 -.346E-05 0.914E-04 -.168E-04
-.294E+02 -.264E+02 0.232E+02 0.318E+02 0.278E+02 -.248E+02 -.232E+01 -.133E+01 0.163E+01 0.343E-05 0.984E-04 -.413E-04
-.165E+02 -.288E+02 -.246E+02 0.168E+02 0.297E+02 0.274E+02 -.309E+00 -.926E+00 -.280E+01 -.199E-04 0.107E-03 0.566E-04
-.700E+02 -.620E+02 -.482E+00 0.772E+02 0.660E+02 -.107E+00 -.720E+01 -.396E+01 0.547E+00 -.410E-03 -.940E-04 0.449E-04
-----------------------------------------------------------------------------------------------
-.203E+02 -.126E+02 -.272E+02 0.568E-13 -.156E-12 -.833E-13 0.203E+02 0.126E+02 0.272E+02 -.110E-02 0.556E-03 0.884E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62145 2.59912 4.79973 0.033320 0.019626 -0.026078
5.54346 4.78194 3.49555 -0.016793 0.052770 0.001389
3.21704 3.68619 6.84516 0.017621 0.076383 0.025863
2.72518 6.31203 6.20727 0.063842 0.054716 -0.012152
3.27326 2.48955 5.72284 -0.041966 -0.023011 0.024966
5.95158 3.39140 4.26365 0.008878 -0.030909 0.008927
2.54037 5.11135 7.32646 -0.005852 -0.096258 0.018870
5.40513 6.42017 3.58561 -0.000994 -0.017276 -0.010525
3.32533 1.19005 6.43868 0.006009 -0.028161 0.025079
2.08177 2.57557 4.83536 -0.018319 0.008792 -0.032121
6.61943 2.51408 3.27079 0.011507 -0.016008 0.019462
6.82895 3.72013 5.42395 0.003139 -0.013518 0.000292
1.07252 4.94157 7.45822 -0.032737 -0.011683 0.012486
3.20417 5.47430 8.60919 -0.002511 -0.014741 0.002551
4.08004 6.82556 3.04221 0.010227 0.017928 -0.004649
6.50646 7.05504 2.81043 0.006041 0.023980 -0.026214
5.51802 6.87617 5.01124 -0.029850 -0.003585 0.014004
3.58669 6.76095 6.16424 -0.011564 0.000955 -0.042153
-----------------------------------------------------------------------------------
total drift: 0.008253 -0.000265 0.004794
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4442964555 eV
energy without entropy= -90.4605336654 energy(sigma->0) = -90.44970886
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.981 0.004 4.220
2 1.234 2.975 0.005 4.214
3 1.236 2.973 0.005 4.213
4 1.246 2.943 0.011 4.200
5 0.671 0.959 0.310 1.940
6 0.670 0.958 0.310 1.939
7 0.675 0.962 0.299 1.936
8 0.687 0.978 0.204 1.869
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
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 0.151
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 146.950
User time (sec): 145.679
System time (sec): 1.272
Elapsed time (sec): 147.063
Maximum memory used (kb): 888440.
Average memory used (kb): N/A
Minor page faults: 167462
Major page faults: 0
Voluntary context switches: 2015