iterations/neb0_image01_iter99_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 01:05:47
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 0.467 0.242 0.473- 6 1.64 5 1.64
2 0.552 0.476 0.366- 6 1.64 8 1.64
3 0.332 0.380 0.660- 5 1.64 7 1.65
4 0.269 0.644 0.621- 18 0.97 7 1.66
5 0.328 0.249 0.560- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.332 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.263 0.515 0.724- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.531 0.638 0.373- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.320 0.126 0.643- 5 1.49
10 0.213 0.259 0.466- 5 1.49
11 0.671 0.256 0.326- 6 1.48
12 0.683 0.356 0.550- 6 1.49
13 0.118 0.490 0.748- 7 1.49
14 0.339 0.546 0.848- 7 1.49
15 0.389 0.672 0.343- 8 1.49
16 0.621 0.704 0.273- 8 1.49
17 0.565 0.690 0.510- 8 1.50
18 0.350 0.697 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)
0.467395750 0.242466850 0.473330670
0.552204270 0.475553670 0.365983700
0.331683960 0.380013980 0.659722600
0.268869490 0.644415660 0.621043300
0.328051200 0.249428530 0.560184970
0.598260740 0.332011080 0.430230210
0.262705660 0.514880530 0.723904770
0.531423340 0.638495090 0.372616540
0.320044000 0.126001780 0.642805130
0.213405930 0.259480840 0.465544160
0.671106890 0.255906620 0.325660680
0.683072310 0.356451470 0.550402290
0.118102880 0.489538320 0.747692250
0.338762480 0.546190990 0.848071700
0.389175860 0.671563990 0.342674900
0.621035820 0.703842530 0.273167520
0.564687680 0.689697910 0.509585280
0.350097870 0.696578110 0.618437330
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)
0.46739575 0.24246685 0.47333067
0.55220427 0.47555367 0.36598370
0.33168396 0.38001398 0.65972260
0.26886949 0.64441566 0.62104330
0.32805120 0.24942853 0.56018497
0.59826074 0.33201108 0.43023021
0.26270566 0.51488053 0.72390477
0.53142334 0.63849509 0.37261654
0.32004400 0.12600178 0.64280513
0.21340593 0.25948084 0.46554416
0.67110689 0.25590662 0.32566068
0.68307231 0.35645147 0.55040229
0.11810288 0.48953832 0.74769225
0.33876248 0.54619099 0.84807170
0.38917586 0.67156399 0.34267490
0.62103582 0.70384253 0.27316752
0.56468768 0.68969791 0.50958528
0.35009787 0.69657811 0.61843733
position of ions in cartesian coordinates (Angst):
4.67395750 2.42466850 4.73330670
5.52204270 4.75553670 3.65983700
3.31683960 3.80013980 6.59722600
2.68869490 6.44415660 6.21043300
3.28051200 2.49428530 5.60184970
5.98260740 3.32011080 4.30230210
2.62705660 5.14880530 7.23904770
5.31423340 6.38495090 3.72616540
3.20044000 1.26001780 6.42805130
2.13405930 2.59480840 4.65544160
6.71106890 2.55906620 3.25660680
6.83072310 3.56451470 5.50402290
1.18102880 4.89538320 7.47692250
3.38762480 5.46190990 8.48071700
3.89175860 6.71563990 3.42674900
6.21035820 7.03842530 2.73167520
5.64687680 6.89697910 5.09585280
3.50097870 6.96578110 6.18437330
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1337
Maximum index for augmentation-charges 4071 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3665462E+03 (-0.1429841E+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 = 871.01750606
-Hartree energ DENC = -2665.41094438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87676596
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00638352
eigenvalues EBANDS = -271.65559594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.54616617 eV
energy without entropy = 366.55254969 energy(sigma->0) = 366.54829401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3631235E+03 (-0.3497681E+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 = 871.01750606
-Hartree energ DENC = -2665.41094438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87676596
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00264336
eigenvalues EBANDS = -634.78816254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.42262645 eV
energy without entropy = 3.41998309 energy(sigma->0) = 3.42174533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9915976E+02 (-0.9881848E+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 = 871.01750606
-Hartree energ DENC = -2665.41094438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87676596
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02033611
eigenvalues EBANDS = -733.96561094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.73712920 eV
energy without entropy = -95.75746530 energy(sigma->0) = -95.74390790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.4466490E+01 (-0.4457419E+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 = 871.01750606
-Hartree energ DENC = -2665.41094438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87676596
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02673460
eigenvalues EBANDS = -738.43849898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20361874 eV
energy without entropy = -100.23035334 energy(sigma->0) = -100.21253028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8851656E-01 (-0.8846204E-01)
number of electron 50.0000071 magnetization
augmentation part 2.6727774 magnetization
Broyden mixing:
rms(total) = 0.22211E+01 rms(broyden)= 0.22201E+01
rms(prec ) = 0.27313E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.01750606
-Hartree energ DENC = -2665.41094438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87676596
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02628698
eigenvalues EBANDS = -738.52656792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29213531 eV
energy without entropy = -100.31842228 energy(sigma->0) = -100.30089763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8614740E+01 (-0.3115970E+01)
number of electron 50.0000062 magnetization
augmentation part 2.1089517 magnetization
Broyden mixing:
rms(total) = 0.11674E+01 rms(broyden)= 0.11671E+01
rms(prec ) = 0.13003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
1.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.01750606
-Hartree energ DENC = -2768.34852717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63842151
PAW double counting = 3103.33521786 -3041.74845138
entropy T*S EENTRO = 0.01837973
eigenvalues EBANDS = -632.22509273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67739493 eV
energy without entropy = -91.69577465 energy(sigma->0) = -91.68352150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8091039E+00 (-0.1820189E+00)
number of electron 50.0000061 magnetization
augmentation part 2.0227979 magnetization
Broyden mixing:
rms(total) = 0.48388E+00 rms(broyden)= 0.48381E+00
rms(prec ) = 0.58985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2624
1.1376 1.3873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.01750606
-Hartree energ DENC = -2794.40167128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71904195
PAW double counting = 4722.73406262 -4661.25593732
entropy T*S EENTRO = 0.01695788
eigenvalues EBANDS = -607.33340216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86829105 eV
energy without entropy = -90.88524893 energy(sigma->0) = -90.87394368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3794584E+00 (-0.5542627E-01)
number of electron 50.0000061 magnetization
augmentation part 2.0457354 magnetization
Broyden mixing:
rms(total) = 0.16782E+00 rms(broyden)= 0.16780E+00
rms(prec ) = 0.22811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.2068 1.1006 1.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.01750606
-Hartree energ DENC = -2809.42196288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96058071
PAW double counting = 5438.29753006 -5376.82212196
entropy T*S EENTRO = 0.01633822
eigenvalues EBANDS = -593.17185402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48883261 eV
energy without entropy = -90.50517083 energy(sigma->0) = -90.49427869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8492781E-01 (-0.1357055E-01)
number of electron 50.0000061 magnetization
augmentation part 2.0489670 magnetization
Broyden mixing:
rms(total) = 0.42689E-01 rms(broyden)= 0.42667E-01
rms(prec ) = 0.84681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5218
2.3749 1.1068 1.1068 1.4986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.01750606
-Hartree energ DENC = -2825.45072846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99280078
PAW double counting = 5747.04947094 -5685.63006281
entropy T*S EENTRO = 0.01602644
eigenvalues EBANDS = -578.03406894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40390481 eV
energy without entropy = -90.41993124 energy(sigma->0) = -90.40924695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5302262E-02 (-0.4601474E-02)
number of electron 50.0000060 magnetization
augmentation part 2.0380067 magnetization
Broyden mixing:
rms(total) = 0.31665E-01 rms(broyden)= 0.31651E-01
rms(prec ) = 0.53692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5501
2.2962 2.2962 0.9159 1.1211 1.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.01750606
-Hartree energ DENC = -2834.19557877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35953458
PAW double counting = 5781.33557664 -5719.93048632
entropy T*S EENTRO = 0.01571538
eigenvalues EBANDS = -569.63602131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39860254 eV
energy without entropy = -90.41431793 energy(sigma->0) = -90.40384100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3945598E-02 (-0.6948399E-03)
number of electron 50.0000061 magnetization
augmentation part 2.0404345 magnetization
Broyden mixing:
rms(total) = 0.13660E-01 rms(broyden)= 0.13658E-01
rms(prec ) = 0.31875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5542
2.6900 1.9189 1.0210 1.2130 1.2412 1.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.01750606
-Hartree energ DENC = -2835.19033387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30855221
PAW double counting = 5728.15991164 -5666.72159431
entropy T*S EENTRO = 0.01558523
eigenvalues EBANDS = -568.62732631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40254814 eV
energy without entropy = -90.41813338 energy(sigma->0) = -90.40774322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3536661E-02 (-0.6809253E-03)
number of electron 50.0000060 magnetization
augmentation part 2.0446827 magnetization
Broyden mixing:
rms(total) = 0.12792E-01 rms(broyden)= 0.12782E-01
rms(prec ) = 0.22792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5201
2.6897 2.5438 0.9491 1.1269 1.1269 1.1021 1.1021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.01750606
-Hartree energ DENC = -2837.61086058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38086413
PAW double counting = 5727.35100897 -5665.89999679
entropy T*S EENTRO = 0.01546890
eigenvalues EBANDS = -566.29522668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40608480 eV
energy without entropy = -90.42155370 energy(sigma->0) = -90.41124110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2622592E-02 (-0.1434811E-03)
number of electron 50.0000060 magnetization
augmentation part 2.0435541 magnetization
Broyden mixing:
rms(total) = 0.75911E-02 rms(broyden)= 0.75900E-02
rms(prec ) = 0.14579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6621
3.3789 2.5173 2.0948 0.9317 1.0915 1.0915 1.0955 1.0955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.01750606
-Hartree energ DENC = -2838.45314284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36650006
PAW double counting = 5708.57014387 -5647.11662168
entropy T*S EENTRO = 0.01546064
eigenvalues EBANDS = -565.44370471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40870739 eV
energy without entropy = -90.42416804 energy(sigma->0) = -90.41386094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2997949E-02 (-0.1427961E-03)
number of electron 50.0000060 magnetization
augmentation part 2.0420683 magnetization
Broyden mixing:
rms(total) = 0.59785E-02 rms(broyden)= 0.59751E-02
rms(prec ) = 0.93271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7182
4.3901 2.4253 2.4253 1.1438 1.1438 1.0654 0.8910 0.9896 0.9896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.01750606
-Hartree energ DENC = -2839.90781306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40264434
PAW double counting = 5719.28078979 -5657.82823714
entropy T*S EENTRO = 0.01540308
eigenvalues EBANDS = -564.02714961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41170534 eV
energy without entropy = -90.42710843 energy(sigma->0) = -90.41683970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2021781E-02 (-0.3839945E-04)
number of electron 50.0000060 magnetization
augmentation part 2.0410252 magnetization
Broyden mixing:
rms(total) = 0.46452E-02 rms(broyden)= 0.46439E-02
rms(prec ) = 0.67685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7630
5.0864 2.6605 2.3413 1.0754 1.0754 1.3766 1.0722 1.0722 0.9353 0.9353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.01750606
-Hartree energ DENC = -2840.41625221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41622587
PAW double counting = 5723.74439609 -5662.29469310
entropy T*S EENTRO = 0.01536694
eigenvalues EBANDS = -563.53142798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41372712 eV
energy without entropy = -90.42909407 energy(sigma->0) = -90.41884944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1326552E-02 (-0.8047993E-04)
number of electron 50.0000060 magnetization
augmentation part 2.0429978 magnetization
Broyden mixing:
rms(total) = 0.36555E-02 rms(broyden)= 0.36511E-02
rms(prec ) = 0.50763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8699
5.8589 3.0428 2.6326 1.7636 1.0176 1.0176 1.1476 1.1476 1.1268 0.9601
0.8539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.01750606
-Hartree energ DENC = -2840.33579248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40162535
PAW double counting = 5717.84654961 -5656.39230906
entropy T*S EENTRO = 0.01535795
eigenvalues EBANDS = -563.60314230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41505368 eV
energy without entropy = -90.43041162 energy(sigma->0) = -90.42017299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 821
total energy-change (2. order) :-0.8368183E-03 (-0.1809943E-04)
number of electron 50.0000060 magnetization
augmentation part 2.0429402 magnetization
Broyden mixing:
rms(total) = 0.22718E-02 rms(broyden)= 0.22713E-02
rms(prec ) = 0.28723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8302
6.3679 3.0347 2.4940 2.0322 0.9961 0.9961 1.1327 1.1327 0.9798 0.9798
0.9682 0.8481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.01750606
-Hartree energ DENC = -2840.41606623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40172001
PAW double counting = 5720.11007901 -5658.65637469
entropy T*S EENTRO = 0.01536689
eigenvalues EBANDS = -563.52327274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41589049 eV
energy without entropy = -90.43125739 energy(sigma->0) = -90.42101279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1386797E-03 (-0.4273738E-05)
number of electron 50.0000060 magnetization
augmentation part 2.0428766 magnetization
Broyden mixing:
rms(total) = 0.14500E-02 rms(broyden)= 0.14496E-02
rms(prec ) = 0.19048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8918
6.5666 3.1870 2.4739 2.4739 1.6039 1.0226 1.0226 1.1670 1.1670 1.0754
1.0754 0.8789 0.8789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.01750606
-Hartree energ DENC = -2840.37293146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39897908
PAW double counting = 5719.56650595 -5658.11245672
entropy T*S EENTRO = 0.01536336
eigenvalues EBANDS = -563.56414664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41602917 eV
energy without entropy = -90.43139253 energy(sigma->0) = -90.42115029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2615302E-03 (-0.6513989E-05)
number of electron 50.0000060 magnetization
augmentation part 2.0423805 magnetization
Broyden mixing:
rms(total) = 0.60719E-03 rms(broyden)= 0.60609E-03
rms(prec ) = 0.81445E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9202
7.2668 4.0098 2.6412 2.3140 1.6472 0.9934 0.9934 1.1095 1.1095 1.0782
1.0782 0.9458 0.8476 0.8476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.01750606
-Hartree energ DENC = -2840.38864613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40022332
PAW double counting = 5721.82627687 -5660.37271519
entropy T*S EENTRO = 0.01535616
eigenvalues EBANDS = -563.54944298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41629070 eV
energy without entropy = -90.43164686 energy(sigma->0) = -90.42140942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2741454E-04 (-0.5773901E-06)
number of electron 50.0000060 magnetization
augmentation part 2.0423563 magnetization
Broyden mixing:
rms(total) = 0.59009E-03 rms(broyden)= 0.58996E-03
rms(prec ) = 0.74026E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8984
7.3883 4.0394 2.6579 2.1987 1.9011 1.0459 1.0459 1.1004 1.1004 1.1514
1.1514 0.9526 0.9526 0.9484 0.8421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.01750606
-Hartree energ DENC = -2840.38377771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39995831
PAW double counting = 5721.80728462 -5660.35377053
entropy T*S EENTRO = 0.01535762
eigenvalues EBANDS = -563.55402769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41631812 eV
energy without entropy = -90.43167573 energy(sigma->0) = -90.42143732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.3528901E-04 (-0.7613534E-06)
number of electron 50.0000060 magnetization
augmentation part 2.0423846 magnetization
Broyden mixing:
rms(total) = 0.51446E-03 rms(broyden)= 0.51426E-03
rms(prec ) = 0.64733E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9626
7.6877 4.6024 2.7831 2.6658 2.0768 1.0285 1.0285 1.1514 1.1514 1.3608
1.1485 1.1485 0.9158 0.9158 0.8944 0.8420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.01750606
-Hartree energ DENC = -2840.38560715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40039075
PAW double counting = 5721.27619533 -5659.82284842
entropy T*S EENTRO = 0.01536061
eigenvalues EBANDS = -563.55250178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41635341 eV
energy without entropy = -90.43171402 energy(sigma->0) = -90.42147361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.2331518E-04 (-0.3981240E-06)
number of electron 50.0000060 magnetization
augmentation part 2.0423981 magnetization
Broyden mixing:
rms(total) = 0.36661E-03 rms(broyden)= 0.36658E-03
rms(prec ) = 0.46197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9095
7.7579 4.5933 2.7473 2.7473 2.1493 1.6833 1.0114 1.0114 1.0953 1.0953
1.0924 1.0924 0.9287 0.9287 0.8856 0.8536 0.7882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.01750606
-Hartree energ DENC = -2840.37301747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39980371
PAW double counting = 5720.60255555 -5659.14917341
entropy T*S EENTRO = 0.01536020
eigenvalues EBANDS = -563.56456257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41637672 eV
energy without entropy = -90.43173693 energy(sigma->0) = -90.42149679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2551264E-05 (-0.3585899E-06)
number of electron 50.0000060 magnetization
augmentation part 2.0423981 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.01750606
-Hartree energ DENC = -2840.36588026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39934690
PAW double counting = 5720.38024398 -5658.92672591
entropy T*S EENTRO = 0.01535811
eigenvalues EBANDS = -563.57137934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41637927 eV
energy without entropy = -90.43173738 energy(sigma->0) = -90.42149864
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6555 2 -79.7140 3 -79.6882 4 -79.6233 5 -93.1245
6 -93.0970 7 -93.0028 8 -92.8289 9 -39.6636 10 -39.6471
11 -39.6371 12 -39.6200 13 -39.6567 14 -39.6198 15 -39.7039
16 -39.7626 17 -39.8680 18 -43.9971
E-fermi : -5.7876 XC(G=0): -2.6524 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2233 2.00000
2 -24.0208 2.00000
3 -23.6825 2.00000
4 -23.3432 2.00000
5 -14.0762 2.00000
6 -13.4457 2.00000
7 -12.5983 2.00000
8 -11.5785 2.00000
9 -10.5625 2.00000
10 -9.7834 2.00000
11 -9.4483 2.00000
12 -9.3231 2.00000
13 -8.9977 2.00000
14 -8.6227 2.00000
15 -8.4683 2.00000
16 -8.2102 2.00000
17 -7.8945 2.00000
18 -7.7115 2.00000
19 -7.1034 2.00000
20 -6.9331 2.00000
21 -6.6986 2.00000
22 -6.5536 2.00000
23 -6.3333 2.00078
24 -6.2106 2.01084
25 -5.9518 1.99051
26 0.0106 0.00000
27 0.0294 0.00000
28 0.5531 0.00000
29 0.6422 0.00000
30 0.7157 0.00000
31 1.1303 0.00000
32 1.3847 0.00000
33 1.5229 0.00000
34 1.6318 0.00000
35 1.6840 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2238 2.00000
2 -24.0214 2.00000
3 -23.6829 2.00000
4 -23.3437 2.00000
5 -14.0765 2.00000
6 -13.4459 2.00000
7 -12.5988 2.00000
8 -11.5789 2.00000
9 -10.5621 2.00000
10 -9.7833 2.00000
11 -9.4505 2.00000
12 -9.3238 2.00000
13 -8.9976 2.00000
14 -8.6232 2.00000
15 -8.4680 2.00000
16 -8.2101 2.00000
17 -7.8957 2.00000
18 -7.7121 2.00000
19 -7.1060 2.00000
20 -6.9346 2.00000
21 -6.6993 2.00000
22 -6.5545 2.00000
23 -6.3355 2.00074
24 -6.2064 2.01165
25 -5.9557 1.99938
26 0.0362 0.00000
27 0.1457 0.00000
28 0.5605 0.00000
29 0.6700 0.00000
30 0.7606 0.00000
31 0.9385 0.00000
32 1.2817 0.00000
33 1.4500 0.00000
34 1.6571 0.00000
35 1.6952 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2238 2.00000
2 -24.0214 2.00000
3 -23.6828 2.00000
4 -23.3436 2.00000
5 -14.0761 2.00000
6 -13.4457 2.00000
7 -12.6002 2.00000
8 -11.5793 2.00000
9 -10.5600 2.00000
10 -9.7837 2.00000
11 -9.4485 2.00000
12 -9.3256 2.00000
13 -8.9973 2.00000
14 -8.6219 2.00000
15 -8.4723 2.00000
16 -8.2120 2.00000
17 -7.8978 2.00000
18 -7.7115 2.00000
19 -7.1024 2.00000
20 -6.9348 2.00000
21 -6.6985 2.00000
22 -6.5563 2.00000
23 -6.3309 2.00083
24 -6.2111 2.01074
25 -5.9463 1.97663
26 0.0191 0.00000
27 0.0469 0.00000
28 0.5021 0.00000
29 0.6642 0.00000
30 0.9478 0.00000
31 0.9789 0.00000
32 1.1149 0.00000
33 1.4938 0.00000
34 1.5734 0.00000
35 1.7083 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2238 2.00000
2 -24.0214 2.00000
3 -23.6829 2.00000
4 -23.3436 2.00000
5 -14.0766 2.00000
6 -13.4458 2.00000
7 -12.5987 2.00000
8 -11.5793 2.00000
9 -10.5623 2.00000
10 -9.7840 2.00000
11 -9.4499 2.00000
12 -9.3236 2.00000
13 -8.9971 2.00000
14 -8.6222 2.00000
15 -8.4686 2.00000
16 -8.2113 2.00000
17 -7.8955 2.00000
18 -7.7123 2.00000
19 -7.1052 2.00000
20 -6.9316 2.00000
21 -6.6990 2.00000
22 -6.5544 2.00000
23 -6.3355 2.00074
24 -6.2115 2.01066
25 -5.9529 1.99316
26 0.0370 0.00000
27 0.1521 0.00000
28 0.4714 0.00000
29 0.6948 0.00000
30 0.7663 0.00000
31 1.0085 0.00000
32 1.2339 0.00000
33 1.4157 0.00000
34 1.6038 0.00000
35 1.7146 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2238 2.00000
2 -24.0214 2.00000
3 -23.6829 2.00000
4 -23.3435 2.00000
5 -14.0760 2.00000
6 -13.4457 2.00000
7 -12.6003 2.00000
8 -11.5790 2.00000
9 -10.5593 2.00000
10 -9.7832 2.00000
11 -9.4503 2.00000
12 -9.3258 2.00000
13 -8.9967 2.00000
14 -8.6218 2.00000
15 -8.4718 2.00000
16 -8.2113 2.00000
17 -7.8983 2.00000
18 -7.7114 2.00000
19 -7.1044 2.00000
20 -6.9355 2.00000
21 -6.6983 2.00000
22 -6.5566 2.00000
23 -6.3323 2.00080
24 -6.2060 2.01175
25 -5.9495 1.98486
26 0.0387 0.00000
27 0.1285 0.00000
28 0.5868 0.00000
29 0.7047 0.00000
30 0.8342 0.00000
31 1.0331 0.00000
32 1.2003 0.00000
33 1.2967 0.00000
34 1.5343 0.00000
35 1.5687 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2237 2.00000
2 -24.0213 2.00000
3 -23.6829 2.00000
4 -23.3437 2.00000
5 -14.0761 2.00000
6 -13.4454 2.00000
7 -12.6004 2.00000
8 -11.5793 2.00000
9 -10.5596 2.00000
10 -9.7841 2.00000
11 -9.4496 2.00000
12 -9.3257 2.00000
13 -8.9963 2.00000
14 -8.6209 2.00000
15 -8.4724 2.00000
16 -8.2125 2.00000
17 -7.8983 2.00000
18 -7.7118 2.00000
19 -7.1032 2.00000
20 -6.9327 2.00000
21 -6.6981 2.00000
22 -6.5565 2.00000
23 -6.3323 2.00081
24 -6.2111 2.01073
25 -5.9461 1.97622
26 0.0855 0.00000
27 0.0991 0.00000
28 0.4988 0.00000
29 0.6997 0.00000
30 0.8221 0.00000
31 1.0217 0.00000
32 1.1465 0.00000
33 1.3720 0.00000
34 1.4865 0.00000
35 1.7333 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2237 2.00000
2 -24.0214 2.00000
3 -23.6828 2.00000
4 -23.3437 2.00000
5 -14.0765 2.00000
6 -13.4457 2.00000
7 -12.5989 2.00000
8 -11.5791 2.00000
9 -10.5616 2.00000
10 -9.7835 2.00000
11 -9.4515 2.00000
12 -9.3239 2.00000
13 -8.9966 2.00000
14 -8.6221 2.00000
15 -8.4681 2.00000
16 -8.2106 2.00000
17 -7.8961 2.00000
18 -7.7122 2.00000
19 -7.1071 2.00000
20 -6.9325 2.00000
21 -6.6985 2.00000
22 -6.5549 2.00000
23 -6.3370 2.00072
24 -6.2064 2.01166
25 -5.9558 1.99972
26 0.0484 0.00000
27 0.2446 0.00000
28 0.6033 0.00000
29 0.6674 0.00000
30 0.8266 0.00000
31 0.9746 0.00000
32 1.1971 0.00000
33 1.2920 0.00000
34 1.4364 0.00000
35 1.5800 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2233 2.00000
2 -24.0210 2.00000
3 -23.6825 2.00000
4 -23.3433 2.00000
5 -14.0759 2.00000
6 -13.4453 2.00000
7 -12.6001 2.00000
8 -11.5788 2.00000
9 -10.5586 2.00000
10 -9.7832 2.00000
11 -9.4509 2.00000
12 -9.3257 2.00000
13 -8.9953 2.00000
14 -8.6202 2.00000
15 -8.4714 2.00000
16 -8.2115 2.00000
17 -7.8984 2.00000
18 -7.7111 2.00000
19 -7.1047 2.00000
20 -6.9328 2.00000
21 -6.6972 2.00000
22 -6.5566 2.00000
23 -6.3332 2.00079
24 -6.2055 2.01184
25 -5.9489 1.98340
26 0.0870 0.00000
27 0.1840 0.00000
28 0.5789 0.00000
29 0.6414 0.00000
30 0.9327 0.00000
31 1.1092 0.00000
32 1.1663 0.00000
33 1.3060 0.00000
34 1.4908 0.00000
35 1.5609 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
13.673 -16.754 -0.046 -0.021 0.004 0.057 0.026 -0.005
-16.754 20.557 0.058 0.027 -0.005 -0.073 -0.034 0.007
-0.046 0.058 -10.243 0.011 -0.037 12.653 -0.015 0.049
-0.021 0.027 0.011 -10.244 0.060 -0.015 12.654 -0.081
0.004 -0.005 -0.037 0.060 -10.339 0.049 -0.081 12.780
0.057 -0.073 12.653 -0.015 0.049 -15.547 0.020 -0.066
0.026 -0.034 -0.015 12.654 -0.081 0.020 -15.549 0.109
-0.005 0.007 0.049 -0.081 12.780 -0.066 0.109 -15.719
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.159 0.072 -0.014 0.064 0.029 -0.006
0.572 0.140 0.148 0.068 -0.013 0.029 0.013 -0.002
0.159 0.148 2.270 -0.022 0.072 0.281 -0.015 0.050
0.072 0.068 -0.022 2.287 -0.120 -0.015 0.285 -0.083
-0.014 -0.013 0.072 -0.120 2.460 0.050 -0.083 0.412
0.064 0.029 0.281 -0.015 0.050 0.039 -0.005 0.014
0.029 0.013 -0.015 0.285 -0.083 -0.005 0.041 -0.023
-0.006 -0.002 0.050 -0.083 0.412 0.014 -0.023 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 6.45653 980.64718 -116.08827 -57.94843 -32.37385 -583.97327
Hartree 736.76496 1402.38594 701.23411 -59.63709 -16.10850 -424.84779
E(xc) -204.15516 -203.49163 -204.46777 0.06984 -0.01469 -0.29413
Local -1319.08467 -2935.81709 -1182.19250 125.74996 46.66681 997.42087
n-local 17.07216 16.43994 15.85436 0.53656 -0.57305 -0.27915
augment 6.97608 6.46801 8.30947 -0.63456 0.17704 0.42154
Kinetic 745.52600 722.80409 766.85869 -8.03574 2.17376 11.37449
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9110524 -3.0305058 -2.9588463 0.1005429 -0.0524809 -0.1774348
in kB -4.6640221 -4.8554077 -4.7405964 0.1610875 -0.0840836 -0.2842819
external PRESSURE = -4.7533421 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
-----------------------------------------------------------------------------------------------
-.316E+02 0.184E+03 0.614E+02 0.333E+02 -.203E+03 -.700E+02 -.173E+01 0.187E+02 0.860E+01 -.119E-03 -.215E-03 0.226E-03
-.584E+02 -.425E+02 0.135E+03 0.535E+02 0.382E+02 -.150E+03 0.492E+01 0.434E+01 0.144E+02 0.482E-03 0.344E-03 0.576E-05
0.128E+02 0.476E+02 -.125E+03 0.123E+01 -.482E+02 0.133E+03 -.141E+02 0.557E+00 -.743E+01 -.623E-03 -.335E-03 0.356E-04
0.111E+03 -.156E+03 0.247E+02 -.145E+03 0.160E+03 -.435E+02 0.331E+02 -.381E+01 0.188E+02 -.747E-03 0.757E-03 0.236E-03
0.117E+03 0.132E+03 -.184E+01 -.119E+03 -.134E+03 0.151E+01 0.272E+01 0.220E+01 0.332E+00 -.750E-03 -.869E-03 -.880E-05
-.162E+03 0.637E+02 0.182E+02 0.165E+03 -.647E+02 -.176E+02 -.359E+01 0.989E+00 -.610E+00 0.788E-03 -.334E-03 0.145E-03
0.810E+02 -.254E+02 -.146E+03 -.823E+02 0.268E+02 0.149E+03 0.133E+01 -.137E+01 -.296E+01 -.540E-03 0.126E-02 0.645E-04
-.210E+02 -.144E+03 0.438E+02 0.203E+02 0.148E+03 -.439E+02 0.638E+00 -.331E+01 0.994E-01 -.932E-04 0.864E-03 -.876E-06
0.117E+02 0.427E+02 -.252E+02 -.118E+02 -.453E+02 0.270E+02 0.168E+00 0.264E+01 -.177E+01 -.793E-04 -.938E-04 0.173E-04
0.442E+02 0.126E+02 0.285E+02 -.466E+02 -.124E+02 -.305E+02 0.242E+01 -.207E+00 0.202E+01 -.465E-04 -.689E-04 0.635E-04
-.336E+02 0.272E+02 0.327E+02 0.352E+02 -.289E+02 -.350E+02 -.157E+01 0.164E+01 0.227E+01 0.603E-04 -.614E-04 -.212E-04
-.419E+02 0.133E+01 -.316E+02 0.437E+02 -.811E+00 0.341E+02 -.179E+01 -.501E+00 -.253E+01 0.827E-04 -.209E-04 0.410E-04
0.477E+02 0.338E+01 -.207E+02 -.508E+02 -.389E+01 0.212E+02 0.310E+01 0.527E+00 -.514E+00 -.331E-04 0.453E-04 0.174E-04
-.127E+02 -.123E+02 -.466E+02 0.143E+02 0.130E+02 0.492E+02 -.161E+01 -.660E+00 -.263E+01 -.250E-04 0.842E-04 0.648E-04
0.299E+02 -.234E+02 0.230E+02 -.329E+02 0.240E+02 -.237E+02 0.301E+01 -.683E+00 0.616E+00 0.439E-04 0.670E-04 0.732E-05
-.246E+02 -.266E+02 0.287E+02 0.266E+02 0.280E+02 -.307E+02 -.188E+01 -.137E+01 0.210E+01 -.366E-04 0.544E-04 0.501E-05
-.212E+02 -.290E+02 -.245E+02 0.219E+02 0.300E+02 0.272E+02 -.729E+00 -.103E+01 -.272E+01 -.249E-04 0.683E-04 -.155E-04
-.657E+02 -.690E+02 -.278E+01 0.729E+02 0.739E+02 0.236E+01 -.698E+01 -.473E+01 0.397E+00 -.534E-03 -.204E-03 0.476E-04
-----------------------------------------------------------------------------------------------
-.174E+02 -.139E+02 -.285E+02 -.568E-13 0.142E-12 -.382E-13 0.174E+02 0.139E+02 0.286E+02 -.219E-02 0.134E-02 0.930E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67396 2.42467 4.73331 -0.000710 0.013496 0.002471
5.52204 4.75554 3.65984 0.018785 -0.009779 -0.015257
3.31684 3.80014 6.59723 -0.032330 -0.027720 0.003250
2.68869 6.44416 6.21043 -0.271147 -0.206734 0.053673
3.28051 2.49429 5.60185 0.019563 0.011090 -0.001064
5.98261 3.32011 4.30230 0.017612 -0.007240 -0.009914
2.62706 5.14881 7.23905 0.020789 0.085902 -0.008723
5.31423 6.38495 3.72617 -0.061523 0.018706 -0.028452
3.20044 1.26002 6.42805 -0.001824 0.003601 -0.002161
2.13406 2.59481 4.65544 -0.006039 0.008897 0.020695
6.71107 2.55907 3.25661 -0.009195 -0.014481 -0.000453
6.83072 3.56451 5.50402 -0.004226 0.020179 0.000271
1.18103 4.89538 7.47692 0.031318 0.018269 -0.010645
3.38762 5.46191 8.48072 -0.026208 -0.044111 0.029500
3.89176 6.71564 3.42675 0.041455 -0.006171 -0.027500
6.21036 7.03843 2.73168 0.024913 0.005914 0.007215
5.64688 6.89698 5.09585 0.004441 0.001254 0.007343
3.50098 6.96578 6.18437 0.234326 0.128929 -0.020249
-----------------------------------------------------------------------------------
total drift: -0.001917 0.021962 0.007995
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4163792744 eV
energy without entropy= -90.4317373832 energy(sigma->0) = -90.42149864
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.972 0.005 4.214
2 1.232 2.980 0.005 4.216
3 1.235 2.977 0.004 4.216
4 1.245 2.947 0.011 4.203
5 0.671 0.956 0.306 1.934
6 0.671 0.958 0.309 1.937
7 0.674 0.960 0.299 1.933
8 0.686 0.978 0.206 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 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 0.151
18 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.74 1.14 26.06
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.342
User time (sec): 158.471
System time (sec): 0.872
Elapsed time (sec): 159.512
Maximum memory used (kb): 891024.
Average memory used (kb): N/A
Minor page faults: 171206
Major page faults: 0
Voluntary context switches: 4031