iterations/neb0_image01_iter276_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 09:23:09
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 0.461 0.260 0.481- 5 1.64 6 1.64
2 0.552 0.479 0.351- 6 1.64 8 1.65
3 0.323 0.367 0.687- 5 1.64 7 1.65
4 0.275 0.628 0.617- 18 0.97 7 1.66
5 0.327 0.248 0.574- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.594 0.340 0.427- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.254 0.511 0.731- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.541 0.643 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.334 0.117 0.645- 5 1.49
10 0.207 0.256 0.485- 5 1.49
11 0.661 0.252 0.327- 6 1.49
12 0.683 0.372 0.543- 6 1.49
13 0.107 0.493 0.744- 7 1.49
14 0.319 0.550 0.859- 7 1.49
15 0.410 0.684 0.303- 8 1.49
16 0.653 0.705 0.281- 8 1.49
17 0.551 0.689 0.502- 8 1.50
18 0.359 0.677 0.618- 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)
0.461230630 0.259936220 0.480565570
0.551964470 0.479061130 0.350660110
0.322744980 0.367058940 0.686915350
0.274999580 0.628466660 0.616557060
0.327051010 0.247918350 0.573990130
0.594206540 0.339937340 0.426624910
0.253785210 0.510671120 0.731331870
0.541060800 0.643165910 0.358847470
0.333965390 0.116817730 0.644546580
0.207072870 0.256183130 0.485198550
0.660770040 0.252116210 0.326961470
0.682705930 0.372339680 0.542506590
0.106525870 0.493173280 0.743711010
0.319437740 0.550045310 0.859173020
0.409620300 0.684386150 0.302568930
0.652692460 0.704775310 0.281389440
0.550951360 0.689317080 0.501564540
0.359300710 0.677148060 0.617945280
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)
0.46123063 0.25993622 0.48056557
0.55196447 0.47906113 0.35066011
0.32274498 0.36705894 0.68691535
0.27499958 0.62846666 0.61655706
0.32705101 0.24791835 0.57399013
0.59420654 0.33993734 0.42662491
0.25378521 0.51067112 0.73133187
0.54106080 0.64316591 0.35884747
0.33396539 0.11681773 0.64454658
0.20707287 0.25618313 0.48519855
0.66077004 0.25211621 0.32696147
0.68270593 0.37233968 0.54250659
0.10652587 0.49317328 0.74371101
0.31943774 0.55004531 0.85917302
0.40962030 0.68438615 0.30256893
0.65269246 0.70477531 0.28138944
0.55095136 0.68931708 0.50156454
0.35930071 0.67714806 0.61794528
position of ions in cartesian coordinates (Angst):
4.61230630 2.59936220 4.80565570
5.51964470 4.79061130 3.50660110
3.22744980 3.67058940 6.86915350
2.74999580 6.28466660 6.16557060
3.27051010 2.47918350 5.73990130
5.94206540 3.39937340 4.26624910
2.53785210 5.10671120 7.31331870
5.41060800 6.43165910 3.58847470
3.33965390 1.16817730 6.44546580
2.07072870 2.56183130 4.85198550
6.60770040 2.52116210 3.26961470
6.82705930 3.72339680 5.42506590
1.06525870 4.93173280 7.43711010
3.19437740 5.50045310 8.59173020
4.09620300 6.84386150 3.02568930
6.52692460 7.04775310 2.81389440
5.50951360 6.89317080 5.01564540
3.59300710 6.77148060 6.17945280
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1350
Maximum index for augmentation-charges 4062 (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) : 0.3622628E+03 (-0.1432490E+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 = 839.47538714
-Hartree energ DENC = -2635.08501978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80027879
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00941690
eigenvalues EBANDS = -274.66212219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.26275885 eV
energy without entropy = 362.25334195 energy(sigma->0) = 362.25961988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.3596318E+03 (-0.3472979E+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 = 839.47538714
-Hartree energ DENC = -2635.08501978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80027879
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145290
eigenvalues EBANDS = -634.28593944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.63097759 eV
energy without entropy = 2.62952470 energy(sigma->0) = 2.63049329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9824775E+02 (-0.9790739E+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 = 839.47538714
-Hartree energ DENC = -2635.08501978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80027879
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02094214
eigenvalues EBANDS = -732.55318167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.61677539 eV
energy without entropy = -95.63771753 energy(sigma->0) = -95.62375611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4569545E+01 (-0.4556604E+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 = 839.47538714
-Hartree energ DENC = -2635.08501978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80027879
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02993546
eigenvalues EBANDS = -737.13171960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18632000 eV
energy without entropy = -100.21625546 energy(sigma->0) = -100.19629848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8829868E-01 (-0.8825873E-01)
number of electron 50.0000152 magnetization
augmentation part 2.6680861 magnetization
Broyden mixing:
rms(total) = 0.22130E+01 rms(broyden)= 0.22120E+01
rms(prec ) = 0.27235E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.47538714
-Hartree energ DENC = -2635.08501978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80027879
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02945428
eigenvalues EBANDS = -737.21953711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27461868 eV
energy without entropy = -100.30407296 energy(sigma->0) = -100.28443677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8586517E+01 (-0.3095283E+01)
number of electron 50.0000130 magnetization
augmentation part 2.1037214 magnetization
Broyden mixing:
rms(total) = 0.11643E+01 rms(broyden)= 0.11639E+01
rms(prec ) = 0.12966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1631
1.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.47538714
-Hartree energ DENC = -2737.91215787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.55235669
PAW double counting = 3093.50991085 -3031.91207549
entropy T*S EENTRO = 0.01814454
eigenvalues EBANDS = -631.05481892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68810186 eV
energy without entropy = -91.70624640 energy(sigma->0) = -91.69415004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7966375E+00 (-0.1844519E+00)
number of electron 50.0000127 magnetization
augmentation part 2.0172811 magnetization
Broyden mixing:
rms(total) = 0.48329E+00 rms(broyden)= 0.48322E+00
rms(prec ) = 0.58926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2580
1.1440 1.3720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.47538714
-Hartree energ DENC = -2763.75756025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.61558644
PAW double counting = 4696.87052268 -4635.37408237
entropy T*S EENTRO = 0.01716294
eigenvalues EBANDS = -606.37363217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89146440 eV
energy without entropy = -90.90862733 energy(sigma->0) = -90.89718538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3773896E+00 (-0.5519742E-01)
number of electron 50.0000129 magnetization
augmentation part 2.0411199 magnetization
Broyden mixing:
rms(total) = 0.16905E+00 rms(broyden)= 0.16904E+00
rms(prec ) = 0.22943E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.2091 1.0986 1.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.47538714
-Hartree energ DENC = -2778.53915640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.84148831
PAW double counting = 5396.46869855 -5334.97008424
entropy T*S EENTRO = 0.01661411
eigenvalues EBANDS = -592.44217350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51407484 eV
energy without entropy = -90.53068895 energy(sigma->0) = -90.51961288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8597824E-01 (-0.1367167E-01)
number of electron 50.0000129 magnetization
augmentation part 2.0439143 magnetization
Broyden mixing:
rms(total) = 0.42730E-01 rms(broyden)= 0.42707E-01
rms(prec ) = 0.84659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5177
2.3714 1.1050 1.1050 1.4896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.47538714
-Hartree energ DENC = -2794.65252115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88417774
PAW double counting = 5706.93917387 -5645.49648050
entropy T*S EENTRO = 0.01615011
eigenvalues EBANDS = -577.22913500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42809660 eV
energy without entropy = -90.44424671 energy(sigma->0) = -90.43347997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.5304464E-02 (-0.4472047E-02)
number of electron 50.0000128 magnetization
augmentation part 2.0330765 magnetization
Broyden mixing:
rms(total) = 0.31324E-01 rms(broyden)= 0.31311E-01
rms(prec ) = 0.53629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5386
2.2808 2.2808 0.9070 1.1122 1.1122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.47538714
-Hartree energ DENC = -2803.23167653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24566412
PAW double counting = 5741.16327526 -5679.73319270
entropy T*S EENTRO = 0.01602231
eigenvalues EBANDS = -568.99342293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42279214 eV
energy without entropy = -90.43881445 energy(sigma->0) = -90.42813291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3699202E-02 (-0.6401711E-03)
number of electron 50.0000128 magnetization
augmentation part 2.0350615 magnetization
Broyden mixing:
rms(total) = 0.14524E-01 rms(broyden)= 0.14522E-01
rms(prec ) = 0.32905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5440
2.6732 1.9508 1.0768 1.1049 1.2291 1.2291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.47538714
-Hartree energ DENC = -2804.31648531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20421481
PAW double counting = 5691.25315690 -5629.79115415
entropy T*S EENTRO = 0.01577656
eigenvalues EBANDS = -567.90253848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42649134 eV
energy without entropy = -90.44226789 energy(sigma->0) = -90.43175019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3496565E-02 (-0.7036971E-03)
number of electron 50.0000129 magnetization
augmentation part 2.0396620 magnetization
Broyden mixing:
rms(total) = 0.12726E-01 rms(broyden)= 0.12715E-01
rms(prec ) = 0.23026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5170
2.6407 2.5814 0.9523 1.1221 1.1221 1.1002 1.1002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.47538714
-Hartree energ DENC = -2806.64432350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27015582
PAW double counting = 5687.41439201 -5625.93875184
entropy T*S EENTRO = 0.01544685
eigenvalues EBANDS = -565.65744558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42998790 eV
energy without entropy = -90.44543475 energy(sigma->0) = -90.43513685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2703223E-02 (-0.1387199E-03)
number of electron 50.0000129 magnetization
augmentation part 2.0386876 magnetization
Broyden mixing:
rms(total) = 0.76924E-02 rms(broyden)= 0.76916E-02
rms(prec ) = 0.14690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6617
3.4037 2.5112 2.0649 0.9309 1.0889 1.0889 1.1026 1.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.47538714
-Hartree energ DENC = -2807.54947527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25774368
PAW double counting = 5668.68135707 -5607.20299699
entropy T*S EENTRO = 0.01549433
eigenvalues EBANDS = -564.74535228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43269113 eV
energy without entropy = -90.44818546 energy(sigma->0) = -90.43785590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3095507E-02 (-0.1580142E-03)
number of electron 50.0000128 magnetization
augmentation part 2.0370537 magnetization
Broyden mixing:
rms(total) = 0.60445E-02 rms(broyden)= 0.60407E-02
rms(prec ) = 0.94246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7278
4.4519 2.5453 2.3012 1.1385 1.1385 1.0725 0.9090 0.9965 0.9965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.47538714
-Hartree energ DENC = -2808.98489996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29267187
PAW double counting = 5679.68402806 -5618.20662657
entropy T*S EENTRO = 0.01544072
eigenvalues EBANDS = -563.34693909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43578663 eV
energy without entropy = -90.45122736 energy(sigma->0) = -90.44093354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2101107E-02 (-0.4157606E-04)
number of electron 50.0000128 magnetization
augmentation part 2.0360008 magnetization
Broyden mixing:
rms(total) = 0.45006E-02 rms(broyden)= 0.44992E-02
rms(prec ) = 0.65829E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7743
5.2033 2.6728 2.3343 1.4292 1.0687 1.0687 1.0792 1.0792 0.9041 0.9041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.47538714
-Hartree energ DENC = -2809.45970250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30385309
PAW double counting = 5683.43167545 -5621.95738927
entropy T*S EENTRO = 0.01534275
eigenvalues EBANDS = -562.88220559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43788774 eV
energy without entropy = -90.45323049 energy(sigma->0) = -90.44300199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1313968E-02 (-0.7753682E-04)
number of electron 50.0000128 magnetization
augmentation part 2.0378757 magnetization
Broyden mixing:
rms(total) = 0.36982E-02 rms(broyden)= 0.36940E-02
rms(prec ) = 0.51011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8798
5.9992 3.0520 2.6242 1.7860 1.0073 1.0073 1.1323 1.1323 1.0721 0.9903
0.8746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.47538714
-Hartree energ DENC = -2809.40534050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29121533
PAW double counting = 5678.53285599 -5617.05449228
entropy T*S EENTRO = 0.01529896
eigenvalues EBANDS = -562.92927755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43920171 eV
energy without entropy = -90.45450067 energy(sigma->0) = -90.44430136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.8318002E-03 (-0.1927839E-04)
number of electron 50.0000128 magnetization
augmentation part 2.0378356 magnetization
Broyden mixing:
rms(total) = 0.21003E-02 rms(broyden)= 0.20997E-02
rms(prec ) = 0.26637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8310
6.4341 3.0678 2.5121 1.9889 0.9863 0.9863 1.1276 1.1276 1.0002 1.0002
0.9330 0.8076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.47538714
-Hartree energ DENC = -2809.47151511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29070026
PAW double counting = 5680.30503886 -5618.82676072
entropy T*S EENTRO = 0.01534571
eigenvalues EBANDS = -562.86338085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44003351 eV
energy without entropy = -90.45537922 energy(sigma->0) = -90.44514875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1351803E-03 (-0.4136502E-05)
number of electron 50.0000128 magnetization
augmentation part 2.0378294 magnetization
Broyden mixing:
rms(total) = 0.14081E-02 rms(broyden)= 0.14077E-02
rms(prec ) = 0.18568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8884
6.6051 3.3070 2.5857 2.2769 1.5789 0.9889 0.9889 1.1443 1.1443 1.0783
1.0783 0.8864 0.8864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.47538714
-Hartree energ DENC = -2809.42361247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28777308
PAW double counting = 5679.68860484 -5618.20987745
entropy T*S EENTRO = 0.01534333
eigenvalues EBANDS = -562.90893835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44016869 eV
energy without entropy = -90.45551202 energy(sigma->0) = -90.44528313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.2508671E-03 (-0.6324848E-05)
number of electron 50.0000128 magnetization
augmentation part 2.0373353 magnetization
Broyden mixing:
rms(total) = 0.57220E-03 rms(broyden)= 0.57102E-03
rms(prec ) = 0.78206E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9055
7.2476 3.9230 2.6322 2.3100 1.6123 0.9773 0.9773 1.0982 1.0982 1.0734
1.0734 0.9490 0.8525 0.8525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.47538714
-Hartree energ DENC = -2809.44282330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28927153
PAW double counting = 5681.85936381 -5620.38114988
entropy T*S EENTRO = 0.01534595
eigenvalues EBANDS = -562.89096601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44041956 eV
energy without entropy = -90.45576551 energy(sigma->0) = -90.44553487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3146824E-04 (-0.4585815E-06)
number of electron 50.0000128 magnetization
augmentation part 2.0373200 magnetization
Broyden mixing:
rms(total) = 0.53950E-03 rms(broyden)= 0.53942E-03
rms(prec ) = 0.69545E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9255
7.4139 4.1018 2.6628 2.3815 1.9047 1.0130 1.0130 1.1490 1.1490 1.1666
1.1666 0.9983 0.9983 0.9185 0.8450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.47538714
-Hartree energ DENC = -2809.43057830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28867016
PAW double counting = 5681.64190182 -5620.16368644
entropy T*S EENTRO = 0.01534406
eigenvalues EBANDS = -562.90264066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44045103 eV
energy without entropy = -90.45579508 energy(sigma->0) = -90.44556571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) :-0.4371479E-04 (-0.6485363E-06)
number of electron 50.0000128 magnetization
augmentation part 2.0373645 magnetization
Broyden mixing:
rms(total) = 0.28228E-03 rms(broyden)= 0.28212E-03
rms(prec ) = 0.34865E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9554
7.6936 4.6789 2.7979 2.5707 2.0650 0.9988 0.9988 1.1452 1.1452 1.3065
1.1472 1.1472 0.9451 0.9451 0.8502 0.8502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.47538714
-Hartree energ DENC = -2809.42079197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28845669
PAW double counting = 5681.00672097 -5619.52854722
entropy T*S EENTRO = 0.01534275
eigenvalues EBANDS = -562.91221430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44049474 eV
energy without entropy = -90.45583749 energy(sigma->0) = -90.44560899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1404705E-04 (-0.2973908E-06)
number of electron 50.0000128 magnetization
augmentation part 2.0374061 magnetization
Broyden mixing:
rms(total) = 0.20404E-03 rms(broyden)= 0.20396E-03
rms(prec ) = 0.25696E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8983
7.7312 4.7082 2.6842 2.6842 2.1077 1.5415 0.9995 0.9995 1.0827 1.0827
1.0957 1.0957 0.9228 0.9228 0.8435 0.8846 0.8846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.47538714
-Hartree energ DENC = -2809.41687563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28830962
PAW double counting = 5680.75672905 -5619.27858695
entropy T*S EENTRO = 0.01534204
eigenvalues EBANDS = -562.91596525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44050879 eV
energy without entropy = -90.45585083 energy(sigma->0) = -90.44562280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2750145E-05 (-0.6866782E-07)
number of electron 50.0000128 magnetization
augmentation part 2.0374061 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.47538714
-Hartree energ DENC = -2809.41618509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28824081
PAW double counting = 5680.69958879 -5619.22144876
entropy T*S EENTRO = 0.01534106
eigenvalues EBANDS = -562.91658669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44051154 eV
energy without entropy = -90.45585259 energy(sigma->0) = -90.44562522
--------------------------------------------------------------------------------------------------------
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 -79.6494 2 -79.7031 3 -79.6397 4 -79.6407 5 -93.0871
6 -93.1150 7 -93.0180 8 -92.8640 9 -39.5939 10 -39.5886
11 -39.6421 12 -39.6370 13 -39.6662 14 -39.6602 15 -39.7619
16 -39.7807 17 -39.9171 18 -43.9000
E-fermi : -5.8021 XC(G=0): -2.6595 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1860 2.00000
2 -23.9922 2.00000
3 -23.6625 2.00000
4 -23.3145 2.00000
5 -14.0774 2.00000
6 -13.3462 2.00000
7 -12.6101 2.00000
8 -11.5594 2.00000
9 -10.5735 2.00000
10 -9.7292 2.00000
11 -9.4390 2.00000
12 -9.2705 2.00000
13 -9.0342 2.00000
14 -8.6024 2.00000
15 -8.4564 2.00000
16 -8.2003 2.00000
17 -7.8853 2.00000
18 -7.7032 2.00000
19 -7.1656 2.00000
20 -6.8237 2.00000
21 -6.6905 2.00000
22 -6.5609 2.00000
23 -6.3748 2.00039
24 -6.2230 2.01124
25 -5.9659 1.98957
26 -0.0392 0.00000
27 0.0425 0.00000
28 0.5459 0.00000
29 0.6653 0.00000
30 0.6955 0.00000
31 1.1048 0.00000
32 1.3832 0.00000
33 1.5159 0.00000
34 1.6013 0.00000
35 1.6621 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1867 2.00000
2 -23.9927 2.00000
3 -23.6630 2.00000
4 -23.3149 2.00000
5 -14.0777 2.00000
6 -13.3464 2.00000
7 -12.6107 2.00000
8 -11.5596 2.00000
9 -10.5729 2.00000
10 -9.7292 2.00000
11 -9.4417 2.00000
12 -9.2707 2.00000
13 -9.0339 2.00000
14 -8.6028 2.00000
15 -8.4564 2.00000
16 -8.2000 2.00000
17 -7.8863 2.00000
18 -7.7041 2.00000
19 -7.1680 2.00000
20 -6.8251 2.00000
21 -6.6911 2.00000
22 -6.5621 2.00000
23 -6.3779 2.00036
24 -6.2168 2.01250
25 -5.9716 2.00255
26 0.0408 0.00000
27 0.0765 0.00000
28 0.5688 0.00000
29 0.6825 0.00000
30 0.7646 0.00000
31 0.9402 0.00000
32 1.2488 0.00000
33 1.4384 0.00000
34 1.6594 0.00000
35 1.6741 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1865 2.00000
2 -23.9927 2.00000
3 -23.6630 2.00000
4 -23.3149 2.00000
5 -14.0773 2.00000
6 -13.3462 2.00000
7 -12.6117 2.00000
8 -11.5601 2.00000
9 -10.5711 2.00000
10 -9.7296 2.00000
11 -9.4397 2.00000
12 -9.2724 2.00000
13 -9.0338 2.00000
14 -8.6013 2.00000
15 -8.4598 2.00000
16 -8.2021 2.00000
17 -7.8892 2.00000
18 -7.7028 2.00000
19 -7.1650 2.00000
20 -6.8252 2.00000
21 -6.6942 2.00000
22 -6.5615 2.00000
23 -6.3730 2.00041
24 -6.2242 2.01100
25 -5.9598 1.97420
26 -0.0072 0.00000
27 0.0775 0.00000
28 0.5092 0.00000
29 0.6420 0.00000
30 0.9653 0.00000
31 0.9824 0.00000
32 1.0550 0.00000
33 1.4314 0.00000
34 1.5897 0.00000
35 1.6929 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1865 2.00000
2 -23.9927 2.00000
3 -23.6631 2.00000
4 -23.3148 2.00000
5 -14.0778 2.00000
6 -13.3461 2.00000
7 -12.6107 2.00000
8 -11.5603 2.00000
9 -10.5733 2.00000
10 -9.7300 2.00000
11 -9.4403 2.00000
12 -9.2719 2.00000
13 -9.0327 2.00000
14 -8.6016 2.00000
15 -8.4569 2.00000
16 -8.2015 2.00000
17 -7.8866 2.00000
18 -7.7035 2.00000
19 -7.1684 2.00000
20 -6.8211 2.00000
21 -6.6911 2.00000
22 -6.5597 2.00000
23 -6.3802 2.00034
24 -6.2235 2.01114
25 -5.9665 1.99092
26 0.0361 0.00000
27 0.0982 0.00000
28 0.4864 0.00000
29 0.6538 0.00000
30 0.7675 0.00000
31 1.0086 0.00000
32 1.1600 0.00000
33 1.4164 0.00000
34 1.6220 0.00000
35 1.7007 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1865 2.00000
2 -23.9927 2.00000
3 -23.6630 2.00000
4 -23.3149 2.00000
5 -14.0773 2.00000
6 -13.3462 2.00000
7 -12.6118 2.00000
8 -11.5599 2.00000
9 -10.5704 2.00000
10 -9.7292 2.00000
11 -9.4420 2.00000
12 -9.2721 2.00000
13 -9.0330 2.00000
14 -8.6012 2.00000
15 -8.4596 2.00000
16 -8.2014 2.00000
17 -7.8896 2.00000
18 -7.7029 2.00000
19 -7.1667 2.00000
20 -6.8257 2.00000
21 -6.6937 2.00000
22 -6.5618 2.00000
23 -6.3753 2.00039
24 -6.2174 2.01239
25 -5.9644 1.98601
26 0.0528 0.00000
27 0.0995 0.00000
28 0.5883 0.00000
29 0.7022 0.00000
30 0.8409 0.00000
31 1.0321 0.00000
32 1.2063 0.00000
33 1.2929 0.00000
34 1.4669 0.00000
35 1.5368 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1866 2.00000
2 -23.9927 2.00000
3 -23.6631 2.00000
4 -23.3148 2.00000
5 -14.0774 2.00000
6 -13.3459 2.00000
7 -12.6118 2.00000
8 -11.5602 2.00000
9 -10.5706 2.00000
10 -9.7299 2.00000
11 -9.4404 2.00000
12 -9.2735 2.00000
13 -9.0319 2.00000
14 -8.5999 2.00000
15 -8.4599 2.00000
16 -8.2029 2.00000
17 -7.8900 2.00000
18 -7.7025 2.00000
19 -7.1670 2.00000
20 -6.8216 2.00000
21 -6.6939 2.00000
22 -6.5596 2.00000
23 -6.3777 2.00036
24 -6.2243 2.01098
25 -5.9595 1.97336
26 0.0440 0.00000
27 0.1272 0.00000
28 0.5326 0.00000
29 0.6736 0.00000
30 0.8010 0.00000
31 0.9958 0.00000
32 1.1377 0.00000
33 1.3177 0.00000
34 1.4509 0.00000
35 1.7508 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1864 2.00000
2 -23.9926 2.00000
3 -23.6630 2.00000
4 -23.3149 2.00000
5 -14.0778 2.00000
6 -13.3461 2.00000
7 -12.6107 2.00000
8 -11.5600 2.00000
9 -10.5725 2.00000
10 -9.7295 2.00000
11 -9.4424 2.00000
12 -9.2716 2.00000
13 -9.0320 2.00000
14 -8.6014 2.00000
15 -8.4565 2.00000
16 -8.2008 2.00000
17 -7.8869 2.00000
18 -7.7038 2.00000
19 -7.1702 2.00000
20 -6.8216 2.00000
21 -6.6907 2.00000
22 -6.5601 2.00000
23 -6.3822 2.00032
24 -6.2167 2.01252
25 -5.9712 2.00177
26 0.0552 0.00000
27 0.1718 0.00000
28 0.6138 0.00000
29 0.6459 0.00000
30 0.7970 0.00000
31 0.9906 0.00000
32 1.1904 0.00000
33 1.2743 0.00000
34 1.4152 0.00000
35 1.5975 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1862 2.00000
2 -23.9923 2.00000
3 -23.6626 2.00000
4 -23.3145 2.00000
5 -14.0773 2.00000
6 -13.3458 2.00000
7 -12.6117 2.00000
8 -11.5597 2.00000
9 -10.5696 2.00000
10 -9.7292 2.00000
11 -9.4423 2.00000
12 -9.2728 2.00000
13 -9.0308 2.00000
14 -8.5995 2.00000
15 -8.4591 2.00000
16 -8.2017 2.00000
17 -7.8899 2.00000
18 -7.7019 2.00000
19 -7.1682 2.00000
20 -6.8216 2.00000
21 -6.6930 2.00000
22 -6.5595 2.00000
23 -6.3791 2.00035
24 -6.2169 2.01249
25 -5.9638 1.98444
26 0.0934 0.00000
27 0.1553 0.00000
28 0.5819 0.00000
29 0.6562 0.00000
30 0.9476 0.00000
31 1.0894 0.00000
32 1.1269 0.00000
33 1.2900 0.00000
34 1.4111 0.00000
35 1.5101 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.675 -16.756 -0.033 -0.020 0.001 0.041 0.025 -0.001
-16.756 20.560 0.042 0.025 -0.001 -0.053 -0.031 0.002
-0.033 0.042 -10.235 0.018 -0.041 12.641 -0.024 0.055
-0.020 0.025 0.018 -10.250 0.067 -0.024 12.661 -0.090
0.001 -0.001 -0.041 0.067 -10.333 0.055 -0.090 12.772
0.041 -0.053 12.641 -0.024 0.055 -15.531 0.033 -0.074
0.025 -0.031 -0.024 12.661 -0.090 0.033 -15.558 0.121
-0.001 0.002 0.055 -0.090 12.772 -0.074 0.121 -15.707
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.113 0.067 -0.005 0.046 0.027 -0.002
0.578 0.139 0.107 0.063 -0.003 0.020 0.012 -0.001
0.113 0.107 2.264 -0.037 0.083 0.275 -0.025 0.057
0.067 0.063 -0.037 2.305 -0.135 -0.025 0.297 -0.092
-0.005 -0.003 0.083 -0.135 2.460 0.057 -0.092 0.408
0.046 0.020 0.275 -0.025 0.057 0.038 -0.007 0.016
0.027 0.012 -0.025 0.297 -0.092 -0.007 0.044 -0.026
-0.002 -0.001 0.057 -0.092 0.408 0.016 -0.026 0.076
------------------------ 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 -29.70039 858.20152 10.97222 -19.34609 -95.80883 -591.45986
Hartree 706.69031 1312.28035 790.45394 -37.27786 -55.84082 -425.63835
E(xc) -204.02559 -203.47273 -204.24646 0.12585 -0.08942 -0.31354
Local -1252.63377 -2727.86011 -1394.20844 66.21932 147.64803 1005.08846
n-local 17.02180 16.67244 15.77717 0.40299 -0.30306 -0.14918
augment 6.93370 6.61931 8.11030 -0.65910 0.22519 0.41410
Kinetic 744.55527 726.71221 762.18692 -9.53788 4.06908 11.99530
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6256024 -3.3139499 -3.4212916 -0.0727738 -0.0998326 -0.0630826
in kB -5.8088580 -5.3095355 -5.4815158 -0.1165966 -0.1599496 -0.1010695
external PRESSURE = -5.5333031 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
-----------------------------------------------------------------------------------------------
-.271E+02 0.159E+03 0.575E+02 0.275E+02 -.173E+03 -.655E+02 -.336E+00 0.136E+02 0.796E+01 0.548E-04 -.592E-03 0.226E-03
-.478E+02 -.338E+02 0.143E+03 0.415E+02 0.284E+02 -.160E+03 0.625E+01 0.541E+01 0.170E+02 0.308E-03 0.188E-03 -.235E-04
0.122E+02 0.646E+02 -.149E+03 0.148E+00 -.685E+02 0.163E+03 -.124E+02 0.411E+01 -.139E+02 -.290E-03 -.325E-03 -.231E-05
0.996E+02 -.154E+03 0.413E+02 -.130E+03 0.158E+03 -.639E+02 0.308E+02 -.324E+01 0.227E+02 -.665E-03 0.638E-03 0.419E-04
0.105E+03 0.137E+03 0.981E+00 -.107E+03 -.139E+03 -.129E+01 0.264E+01 0.230E+01 0.244E+00 -.269E-03 -.661E-03 -.683E-04
-.156E+03 0.663E+02 0.163E+02 0.160E+03 -.672E+02 -.158E+02 -.378E+01 0.785E+00 -.423E+00 0.352E-03 -.247E-03 0.145E-03
0.892E+02 -.379E+02 -.139E+03 -.907E+02 0.396E+02 0.141E+03 0.154E+01 -.176E+01 -.254E+01 -.316E-03 0.890E-03 -.848E-04
-.243E+02 -.145E+03 0.398E+02 0.239E+02 0.148E+03 -.401E+02 0.376E+00 -.306E+01 0.266E+00 -.271E-04 0.482E-03 0.337E-04
0.670E+01 0.450E+02 -.218E+02 -.657E+01 -.477E+02 0.233E+02 -.150E+00 0.278E+01 -.150E+01 -.475E-04 -.101E-03 0.209E-04
0.444E+02 0.139E+02 0.266E+02 -.468E+02 -.137E+02 -.284E+02 0.250E+01 -.162E+00 0.187E+01 -.484E-04 -.622E-04 0.646E-04
-.317E+02 0.306E+02 0.311E+02 0.331E+02 -.324E+02 -.333E+02 -.143E+01 0.189E+01 0.216E+01 0.497E-04 -.966E-04 -.115E-04
-.420E+02 -.760E+00 -.301E+02 0.438E+02 0.141E+01 0.325E+02 -.185E+01 -.664E+00 -.243E+01 0.746E-04 -.389E-04 0.690E-04
0.487E+02 0.303E+00 -.170E+02 -.518E+02 -.656E+00 0.172E+02 0.315E+01 0.361E+00 -.268E+00 -.469E-04 0.283E-04 0.690E-05
-.889E+01 -.154E+02 -.458E+02 0.102E+02 0.162E+02 0.485E+02 -.138E+01 -.822E+00 -.271E+01 0.260E-05 0.757E-04 0.503E-04
0.278E+02 -.243E+02 0.248E+02 -.306E+02 0.252E+02 -.260E+02 0.280E+01 -.854E+00 0.119E+01 0.358E-04 0.866E-04 0.147E-04
-.298E+02 -.259E+02 0.231E+02 0.322E+02 0.272E+02 -.247E+02 -.233E+01 -.129E+01 0.162E+01 -.261E-04 0.874E-04 -.637E-05
-.165E+02 -.289E+02 -.245E+02 0.168E+02 0.298E+02 0.272E+02 -.270E+00 -.929E+00 -.279E+01 -.245E-04 0.977E-04 0.963E-05
-.683E+02 -.650E+02 -.548E+01 0.752E+02 0.692E+02 0.536E+01 -.701E+01 -.425E+01 0.755E-01 -.378E-03 -.978E-04 0.194E-04
-----------------------------------------------------------------------------------------------
-.191E+02 -.142E+02 -.286E+02 0.142E-13 0.853E-13 0.231E-13 0.191E+02 0.142E+02 0.286E+02 -.126E-02 0.355E-03 0.506E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.61231 2.59936 4.80566 0.116722 0.070467 -0.050025
5.51964 4.79061 3.50660 0.032772 0.020565 0.017658
3.22745 3.67059 6.86915 -0.089473 0.154013 0.056080
2.75000 6.28467 6.16557 0.044302 -0.019033 0.123068
3.27051 2.47918 5.73990 -0.015171 -0.107414 -0.064766
5.94207 3.39937 4.26625 -0.116738 -0.104058 0.063303
2.53785 5.10671 7.31332 0.072313 -0.072966 -0.093520
5.41061 6.43166 3.58847 -0.019894 -0.011676 -0.018729
3.33965 1.16818 6.44547 -0.017244 0.069089 -0.006255
2.07073 2.56183 4.85199 0.058135 0.013448 0.061934
6.60770 2.52116 3.26961 -0.001810 0.015870 0.032772
6.82706 3.72340 5.42507 -0.021358 -0.012352 -0.030476
1.06526 4.93173 7.43711 0.051930 0.007129 -0.015646
3.19438 5.50045 8.59173 -0.030789 -0.018890 -0.001994
4.09620 6.84386 3.02569 0.011990 0.042168 -0.001221
6.52692 7.04775 2.81389 -0.015563 0.003401 0.016679
5.50951 6.89317 5.01565 -0.003955 -0.008681 -0.036362
3.59301 6.77148 6.17945 -0.056171 -0.041079 -0.052500
-----------------------------------------------------------------------------------
total drift: -0.020642 0.007993 0.005462
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4405115377 eV
energy without entropy= -90.4558525928 energy(sigma->0) = -90.44562522
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.979 0.004 4.217
2 1.234 2.974 0.005 4.213
3 1.237 2.969 0.005 4.211
4 1.246 2.940 0.011 4.197
5 0.670 0.955 0.308 1.933
6 0.670 0.955 0.308 1.932
7 0.675 0.956 0.294 1.925
8 0.687 0.976 0.204 1.867
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.14 26.02
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.461
User time (sec): 160.557
System time (sec): 0.904
Elapsed time (sec): 161.542
Maximum memory used (kb): 882328.
Average memory used (kb): N/A
Minor page faults: 164449
Major page faults: 0
Voluntary context switches: 2347