./iterations/neb0_image07_iter6_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 2024.09.29 20:43:52
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 0.471 0.224 0.489- 6 1.61 5 1.65
2 0.563 0.458 0.387- 8 1.63 6 1.69
3 0.330 0.356 0.671- 5 1.60 7 1.69
4 0.348 0.610 0.555- 7 1.76 8 1.99
5 0.333 0.225 0.579- 9 1.47 10 1.48 3 1.60 1 1.65
6 0.604 0.303 0.442- 11 1.48 12 1.48 1 1.61 2 1.69
7 0.284 0.518 0.690- 14 1.48 13 1.49 3 1.69 4 1.76
8 0.507 0.603 0.437- 17 1.45 16 1.63 2 1.63 4 1.99
9 0.336 0.111 0.672- 5 1.47
10 0.217 0.223 0.487- 5 1.48
11 0.663 0.233 0.327- 6 1.48
12 0.699 0.318 0.555- 6 1.48
13 0.135 0.519 0.688- 7 1.49
14 0.345 0.560 0.818- 7 1.48
15 0.336 0.834 0.405-
16 0.526 0.687 0.299- 8 1.63
17 0.596 0.673 0.527- 8 1.45
18 0.318 0.818 0.501-
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)
0.471120400 0.224125590 0.488537690
0.562993200 0.457676590 0.387488580
0.329947960 0.355806490 0.671486720
0.347915890 0.609685190 0.555034350
0.333119890 0.225210150 0.579073390
0.603574560 0.303229870 0.442237720
0.283908050 0.517648660 0.690172120
0.507470710 0.603148470 0.436625070
0.335909990 0.111391980 0.672331850
0.216882800 0.222561210 0.487499000
0.663272830 0.232545560 0.326823770
0.698659780 0.318467120 0.555082610
0.134605050 0.518789170 0.687993420
0.344708100 0.560273040 0.818392270
0.336065250 0.833626440 0.404983310
0.525699800 0.687311770 0.298576680
0.596315330 0.673439630 0.527235890
0.317916580 0.817581000 0.501483580
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)
0.47112040 0.22412559 0.48853769
0.56299320 0.45767659 0.38748858
0.32994796 0.35580649 0.67148672
0.34791589 0.60968519 0.55503435
0.33311989 0.22521015 0.57907339
0.60357456 0.30322987 0.44223772
0.28390805 0.51764866 0.69017212
0.50747071 0.60314847 0.43662507
0.33590999 0.11139198 0.67233185
0.21688280 0.22256121 0.48749900
0.66327283 0.23254556 0.32682377
0.69865978 0.31846712 0.55508261
0.13460505 0.51878917 0.68799342
0.34470810 0.56027304 0.81839227
0.33606525 0.83362644 0.40498331
0.52569980 0.68731177 0.29857668
0.59631533 0.67343963 0.52723589
0.31791658 0.81758100 0.50148358
position of ions in cartesian coordinates (Angst):
4.71120400 2.24125590 4.88537690
5.62993200 4.57676590 3.87488580
3.29947960 3.55806490 6.71486720
3.47915890 6.09685190 5.55034350
3.33119890 2.25210150 5.79073390
6.03574560 3.03229870 4.42237720
2.83908050 5.17648660 6.90172120
5.07470710 6.03148470 4.36625070
3.35909990 1.11391980 6.72331850
2.16882800 2.22561210 4.87499000
6.63272830 2.32545560 3.26823770
6.98659780 3.18467120 5.55082610
1.34605050 5.18789170 6.87993420
3.44708100 5.60273040 8.18392270
3.36065250 8.33626440 4.04983310
5.25699800 6.87311770 2.98576680
5.96315330 6.73439630 5.27235890
3.17916580 8.17581000 5.01483580
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4066 (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) : 0.3631298E+03 (-0.1419909E+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 = 961.29928086
-Hartree energ DENC = -2770.79432534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.13941400
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00435430
eigenvalues EBANDS = -259.23506189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.12977133 eV
energy without entropy = 363.13412563 energy(sigma->0) = 363.13122277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3598819E+03 (-0.3477930E+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 = 961.29928086
-Hartree energ DENC = -2770.79432534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.13941400
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00481732
eigenvalues EBANDS = -619.12611596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.24788888 eV
energy without entropy = 3.24307156 energy(sigma->0) = 3.24628310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.9717200E+02 (-0.9673613E+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 = 961.29928086
-Hartree energ DENC = -2770.79432534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.13941400
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01271039
eigenvalues EBANDS = -716.30601273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.92411481 eV
energy without entropy = -93.93682521 energy(sigma->0) = -93.92835161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4427597E+01 (-0.4409317E+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 = 961.29928086
-Hartree energ DENC = -2770.79432534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.13941400
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160903
eigenvalues EBANDS = -720.73250886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.35171231 eV
energy without entropy = -98.36332134 energy(sigma->0) = -98.35558198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9491496E-01 (-0.9485833E-01)
number of electron 50.0000003 magnetization
augmentation part 2.6553619 magnetization
Broyden mixing:
rms(total) = 0.21697E+01 rms(broyden)= 0.21688E+01
rms(prec ) = 0.26876E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.29928086
-Hartree energ DENC = -2770.79432534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.13941400
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160791
eigenvalues EBANDS = -720.82742270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.44662727 eV
energy without entropy = -98.45823518 energy(sigma->0) = -98.45049657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8399256E+01 (-0.3155773E+01)
number of electron 50.0000002 magnetization
augmentation part 2.0454015 magnetization
Broyden mixing:
rms(total) = 0.11354E+01 rms(broyden)= 0.11349E+01
rms(prec ) = 0.12656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1112
1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.29928086
-Hartree energ DENC = -2870.95347274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.75067344
PAW double counting = 3005.59186531 -2943.86946752
entropy T*S EENTRO = 0.01273706
eigenvalues EBANDS = -617.51413911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04737150 eV
energy without entropy = -90.06010857 energy(sigma->0) = -90.05161719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.7484354E+00 (-0.1653926E+00)
number of electron 50.0000001 magnetization
augmentation part 1.9817109 magnetization
Broyden mixing:
rms(total) = 0.48374E+00 rms(broyden)= 0.48369E+00
rms(prec ) = 0.59080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2460
1.0758 1.4163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.29928086
-Hartree energ DENC = -2890.68988885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.41109853
PAW double counting = 4402.29268219 -4340.57950119
entropy T*S EENTRO = 0.01348463
eigenvalues EBANDS = -598.68124343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.29893606 eV
energy without entropy = -89.31242069 energy(sigma->0) = -89.30343094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3698212E+00 (-0.6442120E-01)
number of electron 50.0000002 magnetization
augmentation part 2.0026184 magnetization
Broyden mixing:
rms(total) = 0.16963E+00 rms(broyden)= 0.16961E+00
rms(prec ) = 0.23215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4396
2.1483 1.0852 1.0852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.29928086
-Hartree energ DENC = -2906.46075150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67731477
PAW double counting = 5096.71843561 -5034.99228562
entropy T*S EENTRO = 0.01335456
eigenvalues EBANDS = -583.81961472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.92911485 eV
energy without entropy = -88.94246942 energy(sigma->0) = -88.93356637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 789
total energy-change (2. order) : 0.8686783E-01 (-0.1561725E-01)
number of electron 50.0000002 magnetization
augmentation part 1.9956485 magnetization
Broyden mixing:
rms(total) = 0.52223E-01 rms(broyden)= 0.52198E-01
rms(prec ) = 0.93251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3652
2.2661 1.2165 0.9891 0.9891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.29928086
-Hartree energ DENC = -2922.48401412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.66183962
PAW double counting = 5347.71753807 -5286.04551703
entropy T*S EENTRO = 0.01257736
eigenvalues EBANDS = -568.63910298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.84224702 eV
energy without entropy = -88.85482438 energy(sigma->0) = -88.84643948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.9287206E-02 (-0.1602207E-02)
number of electron 50.0000002 magnetization
augmentation part 1.9945560 magnetization
Broyden mixing:
rms(total) = 0.29957E-01 rms(broyden)= 0.29951E-01
rms(prec ) = 0.64243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4521
2.2804 1.9522 1.0525 1.0525 0.9230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.29928086
-Hartree energ DENC = -2927.17568626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.85115629
PAW double counting = 5358.60592806 -5296.93375831
entropy T*S EENTRO = 0.01314136
eigenvalues EBANDS = -564.12817302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.83295982 eV
energy without entropy = -88.84610118 energy(sigma->0) = -88.83734027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) : 0.4609186E-03 (-0.1548334E-02)
number of electron 50.0000002 magnetization
augmentation part 1.9956597 magnetization
Broyden mixing:
rms(total) = 0.18443E-01 rms(broyden)= 0.18432E-01
rms(prec ) = 0.41051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4490
2.3167 2.3167 1.0201 1.0201 1.0101 1.0101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.29928086
-Hartree energ DENC = -2931.92514987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97838047
PAW double counting = 5334.22115346 -5272.53607113
entropy T*S EENTRO = 0.01390033
eigenvalues EBANDS = -559.51914423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.83249890 eV
energy without entropy = -88.84639923 energy(sigma->0) = -88.83713234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.2643867E-02 (-0.3745284E-03)
number of electron 50.0000002 magnetization
augmentation part 1.9934270 magnetization
Broyden mixing:
rms(total) = 0.10197E-01 rms(broyden)= 0.10193E-01
rms(prec ) = 0.26383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5159
2.7464 2.4966 0.9629 1.1823 1.1823 1.0205 1.0205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.29928086
-Hartree energ DENC = -2934.42280852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.03248515
PAW double counting = 5320.88470608 -5259.19087570
entropy T*S EENTRO = 0.01354338
eigenvalues EBANDS = -557.08662522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.83514277 eV
energy without entropy = -88.84868615 energy(sigma->0) = -88.83965723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 595
total energy-change (2. order) :-0.4119303E-02 (-0.3074423E-03)
number of electron 50.0000002 magnetization
augmentation part 1.9966394 magnetization
Broyden mixing:
rms(total) = 0.10120E-01 rms(broyden)= 0.10116E-01
rms(prec ) = 0.17332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6251
3.2483 2.6985 1.9963 0.9171 1.0642 1.0642 1.0060 1.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.29928086
-Hartree energ DENC = -2936.41986695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04668124
PAW double counting = 5302.82065673 -5241.11000160
entropy T*S EENTRO = 0.01358911
eigenvalues EBANDS = -555.12475266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.83926207 eV
energy without entropy = -88.85285118 energy(sigma->0) = -88.84379177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.3460352E-02 (-0.1203432E-03)
number of electron 50.0000002 magnetization
augmentation part 1.9941803 magnetization
Broyden mixing:
rms(total) = 0.42264E-02 rms(broyden)= 0.42236E-02
rms(prec ) = 0.82252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7529
4.6999 2.6316 2.1316 1.1854 0.9156 1.0692 1.0692 1.0370 1.0370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.29928086
-Hartree energ DENC = -2937.98562667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08103508
PAW double counting = 5310.91872944 -5249.21086828
entropy T*S EENTRO = 0.01371899
eigenvalues EBANDS = -553.59414303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.84272242 eV
energy without entropy = -88.85644141 energy(sigma->0) = -88.84729542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.2370703E-02 (-0.6986777E-04)
number of electron 50.0000002 magnetization
augmentation part 1.9939121 magnetization
Broyden mixing:
rms(total) = 0.43360E-02 rms(broyden)= 0.43336E-02
rms(prec ) = 0.64038E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7549
5.2669 2.6012 2.3562 1.2915 1.0110 1.0110 1.0440 0.9805 0.9933 0.9933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.29928086
-Hartree energ DENC = -2938.46270030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08226545
PAW double counting = 5311.06783337 -5249.36043349
entropy T*S EENTRO = 0.01391526
eigenvalues EBANDS = -553.12040546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.84509312 eV
energy without entropy = -88.85900838 energy(sigma->0) = -88.84973154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.1516030E-02 (-0.2864811E-04)
number of electron 50.0000002 magnetization
augmentation part 1.9948342 magnetization
Broyden mixing:
rms(total) = 0.25214E-02 rms(broyden)= 0.25201E-02
rms(prec ) = 0.38547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7860
5.8260 2.5531 2.5531 1.4996 1.1222 1.1222 0.9692 0.9692 1.0791 1.0791
0.8728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.29928086
-Hartree energ DENC = -2938.46753616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.07645564
PAW double counting = 5311.11232297 -5249.40420541
entropy T*S EENTRO = 0.01387161
eigenvalues EBANDS = -553.11194986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.84660915 eV
energy without entropy = -88.86048076 energy(sigma->0) = -88.85123302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.8631425E-03 (-0.2553002E-04)
number of electron 50.0000002 magnetization
augmentation part 1.9948706 magnetization
Broyden mixing:
rms(total) = 0.25040E-02 rms(broyden)= 0.25023E-02
rms(prec ) = 0.34153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8354
6.6424 2.8977 2.3850 2.0009 1.0938 0.9256 1.0909 1.0909 0.9907 0.9907
0.9581 0.9581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.29928086
-Hartree energ DENC = -2938.45543602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.07299438
PAW double counting = 5311.26850189 -5249.56052784
entropy T*S EENTRO = 0.01377608
eigenvalues EBANDS = -553.12121284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.84747230 eV
energy without entropy = -88.86124838 energy(sigma->0) = -88.85206432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3622782E-03 (-0.5569810E-05)
number of electron 50.0000002 magnetization
augmentation part 1.9950027 magnetization
Broyden mixing:
rms(total) = 0.13651E-02 rms(broyden)= 0.13647E-02
rms(prec ) = 0.19047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8897
7.1851 3.3939 2.5317 2.1380 1.4002 1.0122 1.0122 0.9003 0.9003 1.0401
1.0401 1.0059 1.0059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.29928086
-Hartree energ DENC = -2938.40641462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.06832375
PAW double counting = 5309.72388775 -5248.01554050
entropy T*S EENTRO = 0.01381422
eigenvalues EBANDS = -553.16633722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.84783457 eV
energy without entropy = -88.86164879 energy(sigma->0) = -88.85243931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2850194E-03 (-0.6666863E-05)
number of electron 50.0000002 magnetization
augmentation part 1.9947267 magnetization
Broyden mixing:
rms(total) = 0.59374E-03 rms(broyden)= 0.59214E-03
rms(prec ) = 0.83649E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8793
7.2539 3.7409 2.5430 2.3138 1.6323 0.9902 0.9902 1.0609 1.0609 0.9958
0.9958 0.8853 0.9239 0.9239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.29928086
-Hartree energ DENC = -2938.43846333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.06985525
PAW double counting = 5310.95529649 -5249.24725320
entropy T*S EENTRO = 0.01385038
eigenvalues EBANDS = -553.13583723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.84811959 eV
energy without entropy = -88.86196998 energy(sigma->0) = -88.85273639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1025706E-03 (-0.6888914E-06)
number of electron 50.0000002 magnetization
augmentation part 1.9946965 magnetization
Broyden mixing:
rms(total) = 0.29777E-03 rms(broyden)= 0.29763E-03
rms(prec ) = 0.43506E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9670
7.6947 4.4496 2.6908 2.4883 1.9210 1.0075 1.0075 1.2859 1.0157 1.0157
1.0360 1.0360 0.9347 0.9610 0.9610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.29928086
-Hartree energ DENC = -2938.43115142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.06975175
PAW double counting = 5311.21418955 -5249.50609894
entropy T*S EENTRO = 0.01384331
eigenvalues EBANDS = -553.14318847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.84822216 eV
energy without entropy = -88.86206547 energy(sigma->0) = -88.85283660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.5345493E-04 (-0.9700520E-06)
number of electron 50.0000002 magnetization
augmentation part 1.9946429 magnetization
Broyden mixing:
rms(total) = 0.23622E-03 rms(broyden)= 0.23598E-03
rms(prec ) = 0.30342E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9569
7.8330 4.6877 2.7752 2.4744 1.9989 1.6434 1.0072 1.0072 1.0929 1.0929
0.9836 0.9836 0.9700 0.9700 0.8956 0.8956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.29928086
-Hartree energ DENC = -2938.42816464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.06996991
PAW double counting = 5311.14101902 -5249.43296722
entropy T*S EENTRO = 0.01383380
eigenvalues EBANDS = -553.14639855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.84827562 eV
energy without entropy = -88.86210942 energy(sigma->0) = -88.85288689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1103708E-04 (-0.2049054E-06)
number of electron 50.0000002 magnetization
augmentation part 1.9946685 magnetization
Broyden mixing:
rms(total) = 0.13322E-03 rms(broyden)= 0.13317E-03
rms(prec ) = 0.17059E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9650
7.8771 4.9682 2.7289 2.7289 2.1497 1.6924 1.0202 1.0202 1.1870 1.1870
0.9952 0.9952 1.0737 1.0737 0.9085 0.8993 0.8993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.29928086
-Hartree energ DENC = -2938.42226256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.06968916
PAW double counting = 5310.85788319 -5249.14975079
entropy T*S EENTRO = 0.01383244
eigenvalues EBANDS = -553.15211014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.84828666 eV
energy without entropy = -88.86211910 energy(sigma->0) = -88.85289747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 422
total energy-change (2. order) :-0.4398855E-05 (-0.1379447E-06)
number of electron 50.0000002 magnetization
augmentation part 1.9946685 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.29928086
-Hartree energ DENC = -2938.42088958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.06961264
PAW double counting = 5310.68518120 -5248.97703035
entropy T*S EENTRO = 0.01383536
eigenvalues EBANDS = -553.15343237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.84829106 eV
energy without entropy = -88.86212641 energy(sigma->0) = -88.85290284
--------------------------------------------------------------------------------------------------------
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 -79.7693 2 -80.0149 3 -79.5483 4 -78.8019 5 -92.9499
6 -93.2745 7 -93.2852 8 -93.8406 9 -39.5525 10 -39.6234
11 -39.8455 12 -39.8342 13 -39.9077 14 -39.9145 15 -39.2776
16 -39.6575 17 -39.9433 18 -39.4789
E-fermi : -5.4194 XC(G=0): -2.6429 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2817 2.00000
2 -23.8336 2.00000
3 -23.4364 2.00000
4 -21.8648 2.00000
5 -14.1358 2.00000
6 -13.1110 2.00000
7 -12.5030 2.00000
8 -10.5662 2.00000
9 -10.3880 2.00000
10 -9.5628 2.00000
11 -9.3547 2.00000
12 -9.1121 2.00000
13 -8.9120 2.00000
14 -8.4841 2.00000
15 -8.4488 2.00000
16 -8.0712 2.00000
17 -7.9382 2.00000
18 -7.5638 2.00000
19 -7.3655 2.00000
20 -6.9438 2.00000
21 -6.7796 2.00000
22 -6.3300 2.00000
23 -6.1404 2.00000
24 -5.8521 2.00910
25 -5.5815 1.98529
26 -0.9939 -0.00000
27 0.0644 0.00000
28 0.4305 0.00000
29 0.5084 0.00000
30 0.6232 0.00000
31 0.8542 0.00000
32 1.1415 0.00000
33 1.3589 0.00000
34 1.4709 0.00000
35 1.6772 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2821 2.00000
2 -23.8341 2.00000
3 -23.4369 2.00000
4 -21.8653 2.00000
5 -14.1361 2.00000
6 -13.1111 2.00000
7 -12.5035 2.00000
8 -10.5669 2.00000
9 -10.3860 2.00000
10 -9.5650 2.00000
11 -9.3562 2.00000
12 -9.1116 2.00000
13 -8.9126 2.00000
14 -8.4841 2.00000
15 -8.4492 2.00000
16 -8.0722 2.00000
17 -7.9390 2.00000
18 -7.5645 2.00000
19 -7.3662 2.00000
20 -6.9464 2.00000
21 -6.7805 2.00000
22 -6.3266 2.00000
23 -6.1422 2.00000
24 -5.8539 2.00881
25 -5.5848 1.99338
26 -0.9908 -0.00000
27 0.1888 0.00000
28 0.3987 0.00000
29 0.5891 0.00000
30 0.6655 0.00000
31 0.8041 0.00000
32 0.9467 0.00000
33 1.1982 0.00000
34 1.5374 0.00000
35 1.6920 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2821 2.00000
2 -23.8340 2.00000
3 -23.4369 2.00000
4 -21.8653 2.00000
5 -14.1355 2.00000
6 -13.1113 2.00000
7 -12.5052 2.00000
8 -10.5641 2.00000
9 -10.3848 2.00000
10 -9.5538 2.00000
11 -9.3549 2.00000
12 -9.1280 2.00000
13 -8.9140 2.00000
14 -8.5025 2.00000
15 -8.4680 2.00000
16 -8.0349 2.00000
17 -7.9554 2.00000
18 -7.5490 2.00000
19 -7.3414 2.00000
20 -6.9406 2.00000
21 -6.7871 2.00000
22 -6.3375 2.00000
23 -6.1265 2.00001
24 -5.8845 2.00487
25 -5.5826 1.98796
26 -0.9626 -0.00000
27 0.1023 0.00000
28 0.4067 0.00000
29 0.4894 0.00000
30 0.8315 0.00000
31 0.9508 0.00000
32 1.0373 0.00000
33 1.2129 0.00000
34 1.3857 0.00000
35 1.5196 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2822 2.00000
2 -23.8341 2.00000
3 -23.4369 2.00000
4 -21.8652 2.00000
5 -14.1361 2.00000
6 -13.1111 2.00000
7 -12.5034 2.00000
8 -10.5666 2.00000
9 -10.3880 2.00000
10 -9.5633 2.00000
11 -9.3553 2.00000
12 -9.1119 2.00000
13 -8.9131 2.00000
14 -8.4837 2.00000
15 -8.4494 2.00000
16 -8.0724 2.00000
17 -7.9395 2.00000
18 -7.5650 2.00000
19 -7.3666 2.00000
20 -6.9435 2.00000
21 -6.7796 2.00000
22 -6.3299 2.00000
23 -6.1412 2.00000
24 -5.8530 2.00896
25 -5.5847 1.99306
26 -0.9935 -0.00000
27 0.2176 0.00000
28 0.4219 0.00000
29 0.4437 0.00000
30 0.6680 0.00000
31 0.7353 0.00000
32 1.0985 0.00000
33 1.3079 0.00000
34 1.4983 0.00000
35 1.6102 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2821 2.00000
2 -23.8340 2.00000
3 -23.4368 2.00000
4 -21.8653 2.00000
5 -14.1355 2.00000
6 -13.1113 2.00000
7 -12.5054 2.00000
8 -10.5642 2.00000
9 -10.3826 2.00000
10 -9.5556 2.00000
11 -9.3559 2.00000
12 -9.1270 2.00000
13 -8.9142 2.00000
14 -8.5013 2.00000
15 -8.4683 2.00000
16 -8.0352 2.00000
17 -7.9557 2.00000
18 -7.5490 2.00000
19 -7.3412 2.00000
20 -6.9424 2.00000
21 -6.7871 2.00000
22 -6.3336 2.00000
23 -6.1274 2.00001
24 -5.8855 2.00477
25 -5.5853 1.99435
26 -0.9593 -0.00000
27 0.2009 0.00000
28 0.4842 0.00000
29 0.5504 0.00000
30 0.8519 0.00000
31 0.8604 0.00000
32 0.9160 0.00000
33 1.1516 0.00000
34 1.3695 0.00000
35 1.4574 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2820 2.00000
2 -23.8340 2.00000
3 -23.4369 2.00000
4 -21.8653 2.00000
5 -14.1355 2.00000
6 -13.1111 2.00000
7 -12.5053 2.00000
8 -10.5640 2.00000
9 -10.3847 2.00000
10 -9.5538 2.00000
11 -9.3550 2.00000
12 -9.1273 2.00000
13 -8.9149 2.00000
14 -8.5022 2.00000
15 -8.4672 2.00000
16 -8.0358 2.00000
17 -7.9558 2.00000
18 -7.5495 2.00000
19 -7.3417 2.00000
20 -6.9395 2.00000
21 -6.7862 2.00000
22 -6.3367 2.00000
23 -6.1265 2.00001
24 -5.8844 2.00488
25 -5.5849 1.99363
26 -0.9663 -0.00000
27 0.2188 0.00000
28 0.3910 0.00000
29 0.5861 0.00000
30 0.7154 0.00000
31 0.9816 0.00000
32 1.0429 0.00000
33 1.1995 0.00000
34 1.2723 0.00000
35 1.3763 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2820 2.00000
2 -23.8340 2.00000
3 -23.4369 2.00000
4 -21.8652 2.00000
5 -14.1361 2.00000
6 -13.1111 2.00000
7 -12.5036 2.00000
8 -10.5669 2.00000
9 -10.3857 2.00000
10 -9.5650 2.00000
11 -9.3562 2.00000
12 -9.1109 2.00000
13 -8.9132 2.00000
14 -8.4831 2.00000
15 -8.4492 2.00000
16 -8.0727 2.00000
17 -7.9397 2.00000
18 -7.5651 2.00000
19 -7.3665 2.00000
20 -6.9452 2.00000
21 -6.7797 2.00000
22 -6.3258 2.00000
23 -6.1421 2.00000
24 -5.8539 2.00880
25 -5.5874 1.99927
26 -0.9945 -0.00000
27 0.2652 0.00000
28 0.4085 0.00000
29 0.5790 0.00000
30 0.6778 0.00000
31 0.8499 0.00000
32 1.0571 0.00000
33 1.2469 0.00000
34 1.3980 0.00000
35 1.4740 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2816 2.00000
2 -23.8337 2.00000
3 -23.4365 2.00000
4 -21.8649 2.00000
5 -14.1354 2.00000
6 -13.1110 2.00000
7 -12.5052 2.00000
8 -10.5639 2.00000
9 -10.3821 2.00000
10 -9.5553 2.00000
11 -9.3556 2.00000
12 -9.1259 2.00000
13 -8.9146 2.00000
14 -8.5009 2.00000
15 -8.4671 2.00000
16 -8.0359 2.00000
17 -7.9559 2.00000
18 -7.5491 2.00000
19 -7.3409 2.00000
20 -6.9409 2.00000
21 -6.7858 2.00000
22 -6.3323 2.00000
23 -6.1266 2.00001
24 -5.8850 2.00482
25 -5.5869 1.99801
26 -0.9658 -0.00000
27 0.2930 0.00000
28 0.4796 0.00000
29 0.5309 0.00000
30 0.7767 0.00000
31 0.9894 0.00000
32 1.0540 0.00000
33 1.1602 0.00000
34 1.3180 0.00000
35 1.4703 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
13.692 -16.778 -0.041 -0.018 -0.004 0.051 0.023 0.005
-16.778 20.588 0.052 0.023 0.005 -0.065 -0.029 -0.007
-0.041 0.052 -10.260 0.014 -0.039 12.675 -0.019 0.052
-0.018 0.023 0.014 -10.266 0.064 -0.019 12.683 -0.086
-0.004 0.005 -0.039 0.064 -10.364 0.052 -0.086 12.814
0.051 -0.065 12.675 -0.019 0.052 -15.578 0.025 -0.069
0.023 -0.029 -0.019 12.683 -0.086 0.025 -15.589 0.115
0.005 -0.007 0.052 -0.086 12.814 -0.069 0.115 -15.764
total augmentation occupancy for first ion, spin component: 1
3.035 0.586 0.147 0.060 0.019 0.059 0.025 0.007
0.586 0.143 0.131 0.059 0.011 0.027 0.012 0.003
0.147 0.131 2.273 -0.026 0.080 0.279 -0.018 0.052
0.060 0.059 -0.026 2.309 -0.130 -0.018 0.293 -0.087
0.019 0.011 0.080 -0.130 2.486 0.052 -0.088 0.421
0.059 0.027 0.279 -0.018 0.052 0.038 -0.005 0.015
0.025 0.012 -0.018 0.293 -0.088 -0.005 0.043 -0.025
0.007 0.003 0.052 -0.087 0.421 0.015 -0.025 0.079
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 12.05782 1166.93204 -217.69267 -93.31084 -29.87112 -691.79530
Hartree 738.78140 1622.65133 576.99749 -60.50809 -39.65558 -463.00725
E(xc) -202.62660 -201.96398 -202.61999 -0.19263 -0.23345 -0.74850
Local -1329.56618 -3348.67546 -946.60010 149.37356 71.25373 1134.78305
n-local 15.62970 15.54629 17.66429 1.16127 3.23658 1.37122
augment 7.23735 6.65720 7.21063 0.19040 -0.33139 0.83728
Kinetic 742.99511 727.73687 743.84399 3.27959 -0.78316 26.06366
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.9583327 -3.5826691 -13.6633019 -0.0067389 3.6156030 7.5041781
in kB -12.7506603 -5.7400712 -21.8910326 -0.0107970 5.7928371 12.0230241
external PRESSURE = -13.4605880 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
-----------------------------------------------------------------------------------------------
-.287E+02 0.182E+03 0.606E+02 0.269E+02 -.199E+03 -.681E+02 0.125E+01 0.163E+02 0.760E+01 0.189E-03 -.584E-04 0.129E-03
-.104E+03 -.412E+02 0.161E+03 0.108E+03 0.394E+02 -.182E+03 -.521E+01 0.107E+01 0.216E+02 0.844E-05 0.423E-03 0.492E-03
0.556E+02 0.426E+02 -.174E+03 -.482E+02 -.429E+02 0.191E+03 -.780E+01 0.234E+01 -.159E+02 -.173E-03 -.260E-04 0.530E-04
0.723E+02 -.145E+03 0.153E+02 -.787E+02 0.162E+03 -.237E+02 0.788E+01 -.185E+02 0.805E+01 0.280E-03 0.290E-03 0.581E-04
0.114E+03 0.145E+03 -.810E+01 -.117E+03 -.146E+03 0.995E+01 0.327E+01 0.348E+00 -.226E+01 -.180E-03 -.223E-03 0.936E-04
-.169E+03 0.668E+02 0.351E+02 0.172E+03 -.693E+02 -.342E+02 -.253E+01 0.334E+01 -.126E+01 0.302E-03 -.434E-03 0.258E-03
0.983E+02 -.789E+02 -.125E+03 -.998E+02 0.790E+02 0.128E+03 0.303E+01 -.346E+00 -.523E+01 -.320E-04 0.236E-03 0.651E-04
-.222E+02 -.136E+03 0.456E+02 0.334E+02 0.140E+03 -.460E+02 -.128E+02 -.196E+01 0.819E+00 -.188E-03 0.641E-03 0.356E-03
0.878E+01 0.415E+02 -.314E+02 -.870E+01 -.444E+02 0.335E+02 -.607E-01 0.249E+01 -.212E+01 -.281E-04 -.445E-04 0.727E-05
0.456E+02 0.157E+02 0.264E+02 -.482E+02 -.159E+02 -.285E+02 0.253E+01 0.566E-01 0.198E+01 -.186E-04 -.262E-04 0.377E-04
-.308E+02 0.264E+02 0.373E+02 0.321E+02 -.280E+02 -.399E+02 -.130E+01 0.157E+01 0.255E+01 0.231E-04 -.378E-04 0.379E-05
-.447E+02 0.506E+01 -.293E+02 0.468E+02 -.473E+01 0.318E+02 -.205E+01 -.318E+00 -.243E+01 0.225E-04 0.499E-05 0.296E-04
0.495E+02 -.854E+01 -.122E+02 -.525E+02 0.877E+01 0.121E+02 0.315E+01 0.320E-01 0.671E-01 -.234E-04 0.737E-05 0.381E-04
-.693E+01 -.193E+02 -.475E+02 0.824E+01 0.203E+02 0.504E+02 -.136E+01 -.894E+00 -.279E+01 0.259E-06 0.351E-04 0.110E-04
0.729E+01 -.169E+02 0.278E+02 -.762E+01 0.169E+02 -.266E+02 -.449E+00 -.418E+00 0.263E+01 0.327E-04 0.442E-05 0.328E-04
-.915E+01 -.283E+02 0.374E+02 0.851E+01 0.287E+02 -.380E+02 -.461E+00 -.126E+01 0.208E+01 0.776E-05 0.470E-04 0.259E-04
-.367E+02 -.322E+02 -.198E+02 0.392E+02 0.340E+02 0.225E+02 -.203E+01 -.172E+01 -.210E+01 -.470E-04 0.733E-05 -.444E-05
0.150E+02 -.211E+02 -.914E+01 -.148E+02 0.213E+02 0.777E+01 0.537E+00 0.530E+00 -.268E+01 0.326E-04 0.855E-06 0.367E-04
-----------------------------------------------------------------------------------------------
0.144E+02 -.271E+01 -.106E+02 0.409E-13 -.355E-14 -.488E-13 -.144E+02 0.270E+01 0.106E+02 0.209E-03 0.847E-03 0.172E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71120 2.24126 4.88538 -0.537210 -0.423255 0.133620
5.62993 4.57677 3.87489 -0.287248 -0.628888 0.556348
3.29948 3.55806 6.71487 -0.365015 2.026266 0.920946
3.47916 6.09685 5.55034 1.449821 -1.555027 -0.412340
3.33120 2.25210 5.79073 0.155665 -0.686237 -0.415024
6.03575 3.03230 4.42238 0.190090 0.808342 -0.399579
2.83908 5.17649 6.90172 1.530261 -0.274457 -2.501818
5.07471 6.03148 4.36625 -1.609904 1.103819 0.484901
3.35910 1.11392 6.72332 0.019384 -0.351688 -0.009011
2.16883 2.22561 4.87499 -0.100814 -0.059398 -0.155428
6.63273 2.32546 3.26824 0.049941 -0.000267 -0.055226
6.98660 3.18467 5.55083 0.072113 0.014718 0.081467
1.34605 5.18789 6.87993 0.129690 0.266579 -0.019068
3.44708 5.60273 8.18392 -0.058887 0.170832 0.027161
3.36065 8.33626 4.04983 -0.781330 -0.335196 3.839215
5.25700 6.87312 2.98577 -1.094345 -0.826371 1.398406
5.96315 6.73440 5.27236 0.478644 0.071149 0.580642
3.17917 8.17581 5.01484 0.759143 0.679080 -4.055212
-----------------------------------------------------------------------------------
total drift: -0.009522 -0.003901 0.001229
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.8482910555 eV
energy without entropy= -88.8621264108 energy(sigma->0) = -88.85290284
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.987 0.005 4.227
2 1.242 2.948 0.005 4.195
3 1.236 2.975 0.005 4.217
4 1.251 2.820 0.003 4.073
5 0.676 0.980 0.326 1.983
6 0.675 0.958 0.303 1.935
7 0.672 0.890 0.244 1.806
8 0.672 0.843 0.217 1.732
9 0.154 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.150 0.001 0.000 0.151
14 0.152 0.001 0.000 0.152
15 0.127 0.000 0.000 0.127
16 0.135 0.000 0.000 0.135
17 0.156 0.001 0.000 0.156
18 0.120 0.001 0.000 0.121
--------------------------------------------------
tot 9.11 15.41 1.11 25.63
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 164.135
User time (sec): 163.299
System time (sec): 0.836
Elapsed time (sec): 164.329
Maximum memory used (kb): 889252.
Average memory used (kb): N/A
Minor page faults: 182579
Major page faults: 0
Voluntary context switches: 2994