iterations/neb0_image05_iter18_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 21:18:07
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.226 0.483- 6 1.65 5 1.66
2 0.552 0.468 0.388- 6 1.69 8 1.70
3 0.332 0.368 0.667- 5 1.64 7 1.68
4 0.333 0.638 0.570- 18 1.11 7 1.74
5 0.332 0.233 0.574- 9 1.50 10 1.51 3 1.64 1 1.66
6 0.602 0.315 0.439- 11 1.50 12 1.50 1 1.65 2 1.69
7 0.282 0.526 0.692- 14 1.54 13 1.54 3 1.68 4 1.74
8 0.509 0.630 0.415- 16 1.47 17 1.50 2 1.70
9 0.331 0.112 0.663- 5 1.50
10 0.215 0.233 0.479- 5 1.51
11 0.667 0.238 0.327- 6 1.50
12 0.695 0.328 0.555- 6 1.50
13 0.129 0.512 0.707- 7 1.54
14 0.342 0.554 0.831- 7 1.54
15 0.356 0.785 0.403-
16 0.549 0.688 0.285- 8 1.47
17 0.589 0.679 0.531- 8 1.50
18 0.327 0.739 0.524- 4 1.11
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)
0.469556600 0.226495210 0.482678360
0.551540300 0.467502660 0.387540460
0.332024580 0.367870700 0.666780210
0.332997420 0.638293160 0.569534000
0.331515260 0.233091450 0.574002940
0.601568830 0.314518960 0.438523920
0.281753070 0.526435850 0.691940120
0.509380360 0.629969520 0.414677770
0.330688760 0.112224150 0.663322900
0.214584480 0.233350150 0.478698300
0.666882010 0.238086520 0.326845610
0.695369040 0.327921700 0.555314290
0.128789840 0.511994490 0.706939110
0.342259680 0.553660280 0.830624280
0.356109950 0.784958640 0.402613580
0.548719280 0.688434900 0.285107840
0.589198060 0.678635650 0.531476130
0.327148640 0.739073990 0.524438180
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)
0.46955660 0.22649521 0.48267836
0.55154030 0.46750266 0.38754046
0.33202458 0.36787070 0.66678021
0.33299742 0.63829316 0.56953400
0.33151526 0.23309145 0.57400294
0.60156883 0.31451896 0.43852392
0.28175307 0.52643585 0.69194012
0.50938036 0.62996952 0.41467777
0.33068876 0.11222415 0.66332290
0.21458448 0.23335015 0.47869830
0.66688201 0.23808652 0.32684561
0.69536904 0.32792170 0.55531429
0.12878984 0.51199449 0.70693911
0.34225968 0.55366028 0.83062428
0.35610995 0.78495864 0.40261358
0.54871928 0.68843490 0.28510784
0.58919806 0.67863565 0.53147613
0.32714864 0.73907399 0.52443818
position of ions in cartesian coordinates (Angst):
4.69556600 2.26495210 4.82678360
5.51540300 4.67502660 3.87540460
3.32024580 3.67870700 6.66780210
3.32997420 6.38293160 5.69534000
3.31515260 2.33091450 5.74002940
6.01568830 3.14518960 4.38523920
2.81753070 5.26435850 6.91940120
5.09380360 6.29969520 4.14677770
3.30688760 1.12224150 6.63322900
2.14584480 2.33350150 4.78698300
6.66882010 2.38086520 3.26845610
6.95369040 3.27921700 5.55314290
1.28789840 5.11994490 7.06939110
3.42259680 5.53660280 8.30624280
3.56109950 7.84958640 4.02613580
5.48719280 6.88434900 2.85107840
5.89198060 6.78635650 5.31476130
3.27148640 7.39073990 5.24438180
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1348
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3584710E+03 (-0.1422628E+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 = 928.92546006
-Hartree energ DENC = -2741.08896038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.28124893
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00638165
eigenvalues EBANDS = -261.36513930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 358.47104564 eV
energy without entropy = 358.47742730 energy(sigma->0) = 358.47317286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3536131E+03 (-0.3417542E+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 = 928.92546006
-Hartree energ DENC = -2741.08896038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.28124893
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00913277
eigenvalues EBANDS = -614.99375579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.85794358 eV
energy without entropy = 4.84881081 energy(sigma->0) = 4.85489933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9645773E+02 (-0.9592174E+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 = 928.92546006
-Hartree energ DENC = -2741.08896038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.28124893
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01210236
eigenvalues EBANDS = -711.45445065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.59978168 eV
energy without entropy = -91.61188404 energy(sigma->0) = -91.60381580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4922818E+01 (-0.4903359E+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 = 928.92546006
-Hartree energ DENC = -2741.08896038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.28124893
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160055
eigenvalues EBANDS = -716.37676642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.52259927 eV
energy without entropy = -96.53419982 energy(sigma->0) = -96.52646612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1085641E+00 (-0.1085053E+00)
number of electron 50.0000045 magnetization
augmentation part 2.6433188 magnetization
Broyden mixing:
rms(total) = 0.20928E+01 rms(broyden)= 0.20917E+01
rms(prec ) = 0.26065E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.92546006
-Hartree energ DENC = -2741.08896038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.28124893
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159976
eigenvalues EBANDS = -716.48532972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.63116336 eV
energy without entropy = -96.64276312 energy(sigma->0) = -96.63502995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8057235E+01 (-0.3062648E+01)
number of electron 50.0000036 magnetization
augmentation part 2.0374558 magnetization
Broyden mixing:
rms(total) = 0.10798E+01 rms(broyden)= 0.10793E+01
rms(prec ) = 0.12074E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0926
1.0926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.92546006
-Hartree energ DENC = -2837.75947461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.68093779
PAW double counting = 2915.48878786 -2853.70298129
entropy T*S EENTRO = 0.01163427
eigenvalues EBANDS = -616.85344410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.57392883 eV
energy without entropy = -88.58556310 energy(sigma->0) = -88.57780692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6865885E+00 (-0.1541319E+00)
number of electron 50.0000036 magnetization
augmentation part 1.9761927 magnetization
Broyden mixing:
rms(total) = 0.46804E+00 rms(broyden)= 0.46799E+00
rms(prec ) = 0.57155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2365
1.0732 1.3999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.92546006
-Hartree energ DENC = -2854.57327040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.18592042
PAW double counting = 4164.39678668 -4102.59440486
entropy T*S EENTRO = 0.01163605
eigenvalues EBANDS = -600.87461943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.88734028 eV
energy without entropy = -87.89897633 energy(sigma->0) = -87.89121897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3332366E+00 (-0.6690084E-01)
number of electron 50.0000037 magnetization
augmentation part 1.9984449 magnetization
Broyden mixing:
rms(total) = 0.16847E+00 rms(broyden)= 0.16844E+00
rms(prec ) = 0.22642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4330
2.1254 1.0868 1.0868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.92546006
-Hartree energ DENC = -2868.77714469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.37476198
PAW double counting = 4784.25236581 -4722.42834337
entropy T*S EENTRO = 0.01163497
eigenvalues EBANDS = -587.54798959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.55410363 eV
energy without entropy = -87.56573861 energy(sigma->0) = -87.55798196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7503665E-01 (-0.1463043E-01)
number of electron 50.0000036 magnetization
augmentation part 1.9893365 magnetization
Broyden mixing:
rms(total) = 0.50648E-01 rms(broyden)= 0.50619E-01
rms(prec ) = 0.88038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3863
2.2666 0.9948 0.9948 1.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.92546006
-Hartree energ DENC = -2884.23112470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.32455524
PAW double counting = 4993.70504619 -4931.94376665
entropy T*S EENTRO = 0.01164058
eigenvalues EBANDS = -572.90602890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.47906698 eV
energy without entropy = -87.49070757 energy(sigma->0) = -87.48294718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.7509735E-02 (-0.1804063E-02)
number of electron 50.0000036 magnetization
augmentation part 1.9875789 magnetization
Broyden mixing:
rms(total) = 0.29241E-01 rms(broyden)= 0.29236E-01
rms(prec ) = 0.58833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4639
2.1228 2.1228 1.0596 1.0596 0.9546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.92546006
-Hartree energ DENC = -2888.86417255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.52549735
PAW double counting = 5007.64876389 -4945.88660249
entropy T*S EENTRO = 0.01164319
eigenvalues EBANDS = -568.46729791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.47155725 eV
energy without entropy = -87.48320044 energy(sigma->0) = -87.47543831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.1436506E-02 (-0.1745325E-02)
number of electron 50.0000036 magnetization
augmentation part 1.9916474 magnetization
Broyden mixing:
rms(total) = 0.18690E-01 rms(broyden)= 0.18676E-01
rms(prec ) = 0.38582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4161
2.4520 2.0603 1.0267 1.0267 0.9654 0.9654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.92546006
-Hartree energ DENC = -2892.51549263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.61613308
PAW double counting = 4975.21384539 -4913.43389671
entropy T*S EENTRO = 0.01164487
eigenvalues EBANDS = -564.92583901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.47299376 eV
energy without entropy = -87.48463863 energy(sigma->0) = -87.47687538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.1631674E-02 (-0.3347639E-03)
number of electron 50.0000036 magnetization
augmentation part 1.9884575 magnetization
Broyden mixing:
rms(total) = 0.10473E-01 rms(broyden)= 0.10469E-01
rms(prec ) = 0.26011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5180
2.6012 2.6012 0.9718 1.1769 1.1769 1.0489 1.0489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.92546006
-Hartree energ DENC = -2894.63003840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.68344106
PAW double counting = 4976.97147847 -4915.19134298
entropy T*S EENTRO = 0.01164488
eigenvalues EBANDS = -562.88041971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.47462543 eV
energy without entropy = -87.48627031 energy(sigma->0) = -87.47850706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.4451783E-02 (-0.4146827E-03)
number of electron 50.0000036 magnetization
augmentation part 1.9913743 magnetization
Broyden mixing:
rms(total) = 0.10871E-01 rms(broyden)= 0.10865E-01
rms(prec ) = 0.17532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5801
3.2478 2.5731 1.8261 0.9174 1.0531 1.0531 0.9853 0.9853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.92546006
-Hartree energ DENC = -2896.56206286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.69453493
PAW double counting = 4956.55558376 -4894.75811666
entropy T*S EENTRO = 0.01164418
eigenvalues EBANDS = -560.98127181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.47907721 eV
energy without entropy = -87.49072139 energy(sigma->0) = -87.48295861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 805
total energy-change (2. order) :-0.2620920E-02 (-0.1441096E-03)
number of electron 50.0000036 magnetization
augmentation part 1.9881357 magnetization
Broyden mixing:
rms(total) = 0.55176E-02 rms(broyden)= 0.55139E-02
rms(prec ) = 0.95562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6526
3.9991 2.6903 1.9764 1.0821 1.0821 1.0508 0.9385 1.0270 1.0270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.92546006
-Hartree energ DENC = -2897.92842496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.73043991
PAW double counting = 4964.67653921 -4902.88340430
entropy T*S EENTRO = 0.01164503
eigenvalues EBANDS = -559.64910428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.48169813 eV
energy without entropy = -87.49334317 energy(sigma->0) = -87.48557981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.2228919E-02 (-0.1234878E-03)
number of electron 50.0000036 magnetization
augmentation part 1.9888005 magnetization
Broyden mixing:
rms(total) = 0.61460E-02 rms(broyden)= 0.61426E-02
rms(prec ) = 0.84972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6935
4.6970 2.6680 2.3228 1.0041 1.0041 1.1837 1.1837 0.9610 0.9553 0.9553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.92546006
-Hartree energ DENC = -2898.30372928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.72540506
PAW double counting = 4962.61655039 -4900.82144743
entropy T*S EENTRO = 0.01164537
eigenvalues EBANDS = -559.27296243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.48392705 eV
energy without entropy = -87.49557243 energy(sigma->0) = -87.48780884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.1157461E-02 (-0.3722751E-04)
number of electron 50.0000036 magnetization
augmentation part 1.9888861 magnetization
Broyden mixing:
rms(total) = 0.34241E-02 rms(broyden)= 0.34231E-02
rms(prec ) = 0.47978E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6846
5.3527 2.5906 2.4013 1.3927 1.0086 1.0086 1.0252 1.0252 0.8562 0.9346
0.9346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.92546006
-Hartree energ DENC = -2898.50481400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.72810259
PAW double counting = 4963.68710584 -4901.89225950
entropy T*S EENTRO = 0.01164520
eigenvalues EBANDS = -559.07547590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.48508451 eV
energy without entropy = -87.49672971 energy(sigma->0) = -87.48896625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4080341E-03 (-0.1936236E-04)
number of electron 50.0000036 magnetization
augmentation part 1.9891134 magnetization
Broyden mixing:
rms(total) = 0.15921E-02 rms(broyden)= 0.15899E-02
rms(prec ) = 0.26858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7400
6.0990 2.6289 2.6289 1.6754 0.9428 0.9428 1.0179 1.0179 1.0247 1.0247
0.9386 0.9386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.92546006
-Hartree energ DENC = -2898.49086646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.72427618
PAW double counting = 4963.05165159 -4901.25622054
entropy T*S EENTRO = 0.01164505
eigenvalues EBANDS = -559.08658963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.48549255 eV
energy without entropy = -87.49713760 energy(sigma->0) = -87.48937423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.6556704E-03 (-0.6871305E-05)
number of electron 50.0000036 magnetization
augmentation part 1.9893800 magnetization
Broyden mixing:
rms(total) = 0.81529E-03 rms(broyden)= 0.81441E-03
rms(prec ) = 0.14589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8186
6.9119 3.0686 2.5408 2.0582 1.2950 0.9853 0.9853 1.0083 1.0083 1.0297
1.0297 0.8605 0.8605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.92546006
-Hartree energ DENC = -2898.46934536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.72008972
PAW double counting = 4962.67738503 -4900.88156158
entropy T*S EENTRO = 0.01164504
eigenvalues EBANDS = -559.10497231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.48614822 eV
energy without entropy = -87.49779325 energy(sigma->0) = -87.49002990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 589
total energy-change (2. order) :-0.3781855E-03 (-0.3690026E-05)
number of electron 50.0000036 magnetization
augmentation part 1.9893885 magnetization
Broyden mixing:
rms(total) = 0.74578E-03 rms(broyden)= 0.74554E-03
rms(prec ) = 0.10398E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8451
7.2131 3.4035 2.5272 2.3720 1.5981 0.9493 0.9493 1.0488 1.0488 1.0104
1.0104 0.9089 0.8956 0.8956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.92546006
-Hartree energ DENC = -2898.44828923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.71761194
PAW double counting = 4962.72343078 -4900.92744771
entropy T*S EENTRO = 0.01164505
eigenvalues EBANDS = -559.12408849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.48652640 eV
energy without entropy = -87.49817145 energy(sigma->0) = -87.49040809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1401336E-03 (-0.1110976E-05)
number of electron 50.0000036 magnetization
augmentation part 1.9892969 magnetization
Broyden mixing:
rms(total) = 0.27776E-03 rms(broyden)= 0.27757E-03
rms(prec ) = 0.43124E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9024
7.4982 4.0036 2.5474 2.5474 1.8529 0.9783 0.9783 1.0446 1.0446 1.2430
1.0326 1.0326 0.9111 0.9106 0.9106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.92546006
-Hartree energ DENC = -2898.45040074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.71800806
PAW double counting = 4963.44919628 -4901.65331273
entropy T*S EENTRO = 0.01164505
eigenvalues EBANDS = -559.12241372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.48666654 eV
energy without entropy = -87.49831159 energy(sigma->0) = -87.49054822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 487
total energy-change (2. order) :-0.5966227E-04 (-0.1315005E-05)
number of electron 50.0000036 magnetization
augmentation part 1.9891866 magnetization
Broyden mixing:
rms(total) = 0.38138E-03 rms(broyden)= 0.38111E-03
rms(prec ) = 0.48324E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9274
7.6466 4.5592 2.7214 2.4455 1.7261 1.7261 0.9781 0.9781 1.0512 1.0512
1.0681 1.0681 1.0085 1.0085 0.9006 0.9006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.92546006
-Hartree energ DENC = -2898.45121512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.71839687
PAW double counting = 4963.70580570 -4901.91006934
entropy T*S EENTRO = 0.01164504
eigenvalues EBANDS = -559.12190062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.48672620 eV
energy without entropy = -87.49837124 energy(sigma->0) = -87.49060788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.1375051E-04 (-0.2105995E-06)
number of electron 50.0000036 magnetization
augmentation part 1.9892164 magnetization
Broyden mixing:
rms(total) = 0.19337E-03 rms(broyden)= 0.19329E-03
rms(prec ) = 0.24787E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9016
7.7642 4.6444 2.6050 2.6050 1.9792 1.5445 0.9879 0.9879 1.2067 1.2067
1.0178 1.0178 1.0244 1.0244 0.9198 0.8954 0.8954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.92546006
-Hartree energ DENC = -2898.44465042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.71805246
PAW double counting = 4963.39384819 -4901.59806386
entropy T*S EENTRO = 0.01164504
eigenvalues EBANDS = -559.12818262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.48673995 eV
energy without entropy = -87.49838499 energy(sigma->0) = -87.49062163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.4818563E-05 (-0.1292607E-06)
number of electron 50.0000036 magnetization
augmentation part 1.9892164 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 928.92546006
-Hartree energ DENC = -2898.44453781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.71803843
PAW double counting = 4963.28673224 -4901.49093734
entropy T*S EENTRO = 0.01164505
eigenvalues EBANDS = -559.12829661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.48674477 eV
energy without entropy = -87.49838982 energy(sigma->0) = -87.49062645
--------------------------------------------------------------------------------------------------------
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 -79.6062 2 -79.8315 3 -79.8085 4 -79.9404 5 -93.1768
6 -93.3404 7 -93.5857 8 -93.8884 9 -39.6325 10 -39.5781
11 -39.7891 12 -39.7144 13 -39.6244 14 -39.5559 15 -38.2605
16 -39.9301 17 -39.9513 18 -42.1748
E-fermi : -4.7928 XC(G=0): -2.6669 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.0952 2.00000
2 -23.6935 2.00000
3 -23.4767 2.00000
4 -23.2201 2.00000
5 -14.1273 2.00000
6 -13.3854 2.00000
7 -12.8585 2.00000
8 -11.5381 2.00000
9 -10.4812 2.00000
10 -9.9127 2.00000
11 -9.3619 2.00000
12 -9.1602 2.00000
13 -9.0016 2.00000
14 -8.7579 2.00000
15 -8.3624 2.00000
16 -8.1427 2.00000
17 -7.9670 2.00000
18 -7.4634 2.00000
19 -7.2310 2.00000
20 -7.0886 2.00000
21 -6.9031 2.00000
22 -6.3086 2.00000
23 -6.1428 2.00000
24 -5.9157 2.00000
25 -4.9547 1.98474
26 -1.7836 -0.00000
27 -0.0652 -0.00000
28 0.3016 -0.00000
29 0.4750 -0.00000
30 0.5503 0.00000
31 0.6678 0.00000
32 1.1911 0.00000
33 1.3898 0.00000
34 1.5707 0.00000
35 1.6339 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.0956 2.00000
2 -23.6941 2.00000
3 -23.4772 2.00000
4 -23.2206 2.00000
5 -14.1274 2.00000
6 -13.3858 2.00000
7 -12.8588 2.00000
8 -11.5387 2.00000
9 -10.4799 2.00000
10 -9.9135 2.00000
11 -9.3644 2.00000
12 -9.1605 2.00000
13 -9.0012 2.00000
14 -8.7579 2.00000
15 -8.3627 2.00000
16 -8.1435 2.00000
17 -7.9685 2.00000
18 -7.4644 2.00000
19 -7.2317 2.00000
20 -7.0898 2.00000
21 -6.9045 2.00000
22 -6.3079 2.00000
23 -6.1385 2.00000
24 -5.9239 2.00000
25 -4.9555 1.98672
26 -1.7800 -0.00000
27 0.0028 -0.00000
28 0.3911 -0.00000
29 0.4762 -0.00000
30 0.5730 0.00000
31 0.7018 0.00000
32 0.9001 0.00000
33 1.3561 0.00000
34 1.4209 0.00000
35 1.6458 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.0957 2.00000
2 -23.6940 2.00000
3 -23.4772 2.00000
4 -23.2207 2.00000
5 -14.1260 2.00000
6 -13.3860 2.00000
7 -12.8625 2.00000
8 -11.5371 2.00000
9 -10.4772 2.00000
10 -9.9094 2.00000
11 -9.3623 2.00000
12 -9.1701 2.00000
13 -9.0010 2.00000
14 -8.7635 2.00000
15 -8.3625 2.00000
16 -8.1493 2.00000
17 -7.9646 2.00000
18 -7.4637 2.00000
19 -7.2217 2.00000
20 -7.0879 2.00000
21 -6.8997 2.00000
22 -6.3085 2.00000
23 -6.1434 2.00000
24 -5.9150 2.00000
25 -4.9687 2.01527
26 -1.7729 -0.00000
27 -0.0888 -0.00000
28 0.3333 -0.00000
29 0.4207 -0.00000
30 0.5812 0.00000
31 0.9549 0.00000
32 1.0833 0.00000
33 1.1652 0.00000
34 1.4800 0.00000
35 1.4978 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.0957 2.00000
2 -23.6940 2.00000
3 -23.4773 2.00000
4 -23.2206 2.00000
5 -14.1275 2.00000
6 -13.3856 2.00000
7 -12.8588 2.00000
8 -11.5387 2.00000
9 -10.4811 2.00000
10 -9.9129 2.00000
11 -9.3626 2.00000
12 -9.1608 2.00000
13 -9.0021 2.00000
14 -8.7590 2.00000
15 -8.3613 2.00000
16 -8.1448 2.00000
17 -7.9680 2.00000
18 -7.4645 2.00000
19 -7.2312 2.00000
20 -7.0899 2.00000
21 -6.9026 2.00000
22 -6.3094 2.00000
23 -6.1441 2.00000
24 -5.9174 2.00000
25 -4.9546 1.98450
26 -1.7839 -0.00000
27 -0.0280 -0.00000
28 0.3899 -0.00000
29 0.4576 -0.00000
30 0.6694 0.00000
31 0.7405 0.00000
32 0.8636 0.00000
33 1.2404 0.00000
34 1.5073 0.00000
35 1.5957 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.0956 2.00000
2 -23.6940 2.00000
3 -23.4772 2.00000
4 -23.2206 2.00000
5 -14.1260 2.00000
6 -13.3860 2.00000
7 -12.8626 2.00000
8 -11.5372 2.00000
9 -10.4758 2.00000
10 -9.9095 2.00000
11 -9.3644 2.00000
12 -9.1698 2.00000
13 -9.0000 2.00000
14 -8.7628 2.00000
15 -8.3623 2.00000
16 -8.1492 2.00000
17 -7.9658 2.00000
18 -7.4636 2.00000
19 -7.2218 2.00000
20 -7.0880 2.00000
21 -6.9004 2.00000
22 -6.3070 2.00000
23 -6.1384 2.00000
24 -5.9227 2.00000
25 -4.9690 2.01586
26 -1.7701 -0.00000
27 -0.0393 -0.00000
28 0.4430 -0.00000
29 0.4673 -0.00000
30 0.6688 0.00000
31 0.8235 0.00000
32 0.9938 0.00000
33 1.2019 0.00000
34 1.3264 0.00000
35 1.4247 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.0955 2.00000
2 -23.6939 2.00000
3 -23.4773 2.00000
4 -23.2208 2.00000
5 -14.1260 2.00000
6 -13.3858 2.00000
7 -12.8626 2.00000
8 -11.5372 2.00000
9 -10.4770 2.00000
10 -9.9092 2.00000
11 -9.3626 2.00000
12 -9.1700 2.00000
13 -9.0009 2.00000
14 -8.7642 2.00000
15 -8.3607 2.00000
16 -8.1508 2.00000
17 -7.9649 2.00000
18 -7.4637 2.00000
19 -7.2214 2.00000
20 -7.0881 2.00000
21 -6.8984 2.00000
22 -6.3086 2.00000
23 -6.1438 2.00000
24 -5.9161 2.00000
25 -4.9678 2.01367
26 -1.7736 -0.00000
27 -0.0786 -0.00000
28 0.3863 -0.00000
29 0.5282 -0.00000
30 0.7165 0.00000
31 0.8727 0.00000
32 0.9340 0.00000
33 1.1928 0.00000
34 1.2930 0.00000
35 1.4726 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.0956 2.00000
2 -23.6940 2.00000
3 -23.4772 2.00000
4 -23.2207 2.00000
5 -14.1275 2.00000
6 -13.3857 2.00000
7 -12.8589 2.00000
8 -11.5386 2.00000
9 -10.4796 2.00000
10 -9.9132 2.00000
11 -9.3647 2.00000
12 -9.1606 2.00000
13 -9.0011 2.00000
14 -8.7584 2.00000
15 -8.3610 2.00000
16 -8.1448 2.00000
17 -7.9687 2.00000
18 -7.4649 2.00000
19 -7.2311 2.00000
20 -7.0902 2.00000
21 -6.9031 2.00000
22 -6.3077 2.00000
23 -6.1391 2.00000
24 -5.9251 2.00000
25 -4.9550 1.98542
26 -1.7803 -0.00000
27 0.0122 -0.00000
28 0.4156 -0.00000
29 0.5450 0.00000
30 0.6948 0.00000
31 0.7190 0.00000
32 1.0267 0.00000
33 1.2154 0.00000
34 1.2977 0.00000
35 1.4197 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.0952 2.00000
2 -23.6937 2.00000
3 -23.4768 2.00000
4 -23.2203 2.00000
5 -14.1258 2.00000
6 -13.3857 2.00000
7 -12.8624 2.00000
8 -11.5369 2.00000
9 -10.4753 2.00000
10 -9.9090 2.00000
11 -9.3642 2.00000
12 -9.1696 2.00000
13 -8.9996 2.00000
14 -8.7631 2.00000
15 -8.3603 2.00000
16 -8.1503 2.00000
17 -7.9655 2.00000
18 -7.4634 2.00000
19 -7.2208 2.00000
20 -7.0877 2.00000
21 -6.8984 2.00000
22 -6.3063 2.00000
23 -6.1386 2.00000
24 -5.9231 2.00000
25 -4.9679 2.01382
26 -1.7707 -0.00000
27 -0.0362 -0.00000
28 0.4751 -0.00000
29 0.5072 -0.00000
30 0.7340 0.00000
31 0.9626 0.00000
32 1.0625 0.00000
33 1.2087 0.00000
34 1.2392 0.00000
35 1.4152 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
13.666 -16.744 -0.045 -0.022 0.001 0.056 0.028 -0.001
-16.744 20.545 0.057 0.028 -0.001 -0.072 -0.035 0.002
-0.045 0.057 -10.234 0.011 -0.036 12.640 -0.015 0.049
-0.022 0.028 0.011 -10.238 0.061 -0.015 12.644 -0.082
0.001 -0.001 -0.036 0.061 -10.328 0.049 -0.082 12.765
0.056 -0.072 12.640 -0.015 0.049 -15.530 0.020 -0.066
0.028 -0.035 -0.015 12.644 -0.082 0.020 -15.536 0.110
-0.001 0.002 0.049 -0.082 12.765 -0.066 0.110 -15.699
total augmentation occupancy for first ion, spin component: 1
2.996 0.565 0.155 0.072 -0.003 0.063 0.029 -0.001
0.565 0.138 0.147 0.071 -0.003 0.029 0.014 -0.001
0.155 0.147 2.260 -0.022 0.069 0.278 -0.015 0.050
0.072 0.071 -0.022 2.284 -0.117 -0.015 0.286 -0.084
-0.003 -0.003 0.069 -0.117 2.443 0.050 -0.084 0.407
0.063 0.029 0.278 -0.015 0.050 0.038 -0.005 0.014
0.029 0.014 -0.015 0.286 -0.084 -0.005 0.042 -0.024
-0.001 -0.001 0.050 -0.084 0.407 0.014 -0.024 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -73.19949 1211.78887 -209.66603 -98.42228 -79.44398 -648.53043
Hartree 692.16690 1608.35537 597.92741 -61.74214 -46.48893 -449.79017
E(xc) -202.03423 -200.99352 -202.18107 -0.21688 -0.32513 -0.61860
Local -1203.03876 -3365.88227 -980.55894 156.02085 120.88403 1081.59382
n-local 12.38036 15.53820 17.79973 -0.04502 0.44937 1.23221
augment 7.80059 5.67150 7.55655 0.46002 0.23948 0.58173
Kinetic 749.80634 704.19625 754.08140 7.54071 6.14066 16.20824
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.5852363 -13.7925505 -7.5078953 3.5952634 1.4554955 0.6767883
in kB -13.7550709 -22.0981117 -12.0289797 5.7602494 2.3319619 1.0843348
external PRESSURE = -15.9607208 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
-----------------------------------------------------------------------------------------------
-.310E+02 0.183E+03 0.633E+02 0.314E+02 -.201E+03 -.723E+02 -.443E+00 0.185E+02 0.911E+01 0.444E-04 -.286E-03 0.422E-04
-.804E+02 -.401E+02 0.142E+03 0.811E+02 0.397E+02 -.158E+03 -.136E+01 0.874E+00 0.162E+02 0.123E-03 0.166E-03 -.189E-03
0.436E+02 0.450E+02 -.158E+03 -.348E+02 -.474E+02 0.173E+03 -.884E+01 0.361E+01 -.159E+02 -.763E-04 -.122E-04 0.220E-04
0.673E+02 -.119E+03 -.147E+02 -.605E+02 0.116E+03 0.532E+01 -.671E+01 0.176E+01 0.100E+02 0.145E-03 0.886E-04 0.287E-03
0.116E+03 0.135E+03 -.140E+02 -.118E+03 -.137E+03 0.138E+02 0.252E+01 0.151E+01 -.233E+00 -.281E-03 -.163E-03 0.175E-03
-.166E+03 0.595E+02 0.347E+02 0.169E+03 -.623E+02 -.333E+02 -.337E+01 0.323E+01 -.144E+01 0.302E-03 -.493E-04 -.695E-05
0.928E+02 -.664E+02 -.121E+03 -.960E+02 0.654E+02 0.127E+03 0.308E+01 0.773E+00 -.576E+01 0.778E-04 0.205E-03 -.286E-04
-.146E+02 -.126E+03 0.503E+02 0.273E+02 0.131E+03 -.531E+02 -.126E+02 -.456E+01 0.309E+01 0.874E-05 0.335E-03 0.148E-05
0.992E+01 0.402E+02 -.288E+02 -.994E+01 -.424E+02 0.305E+02 0.244E-02 0.251E+01 -.183E+01 -.381E-04 -.787E-04 0.151E-05
0.444E+02 0.145E+02 0.265E+02 -.466E+02 -.145E+02 -.282E+02 0.235E+01 0.179E-01 0.195E+01 -.353E-04 -.493E-04 0.210E-04
-.314E+02 0.256E+02 0.350E+02 0.326E+02 -.269E+02 -.372E+02 -.135E+01 0.165E+01 0.230E+01 0.396E-04 -.634E-04 -.330E-04
-.433E+02 0.463E+01 -.291E+02 0.451E+02 -.428E+01 0.313E+02 -.192E+01 -.241E+00 -.240E+01 0.492E-04 0.723E-06 0.386E-04
0.478E+02 -.415E+01 -.160E+02 -.499E+02 0.425E+01 0.160E+02 0.282E+01 0.354E+00 -.341E+00 -.292E-04 0.683E-05 0.305E-04
-.671E+01 -.145E+02 -.475E+02 0.764E+01 0.151E+02 0.493E+02 -.113E+01 -.424E+00 -.266E+01 0.125E-04 0.574E-04 0.143E-04
0.119E+02 -.287E+02 0.258E+02 -.113E+02 0.285E+02 -.261E+02 0.325E+00 -.716E+00 0.763E+00 0.505E-04 0.493E-04 0.223E-05
-.143E+02 -.267E+02 0.393E+02 0.151E+02 0.280E+02 -.424E+02 -.830E+00 -.133E+01 0.282E+01 0.348E-04 0.674E-04 -.160E-04
-.354E+02 -.274E+02 -.233E+02 0.370E+02 0.284E+02 0.256E+02 -.165E+01 -.102E+01 -.246E+01 -.162E-04 0.454E-04 -.311E-05
0.185E+02 -.769E+02 0.197E+02 -.188E+02 0.794E+02 -.214E+02 0.288E+00 -.380E+01 0.144E+01 0.290E-04 -.251E-04 0.838E-04
-----------------------------------------------------------------------------------------------
0.289E+02 -.226E+02 -.147E+02 -.568E-13 0.284E-13 -.426E-13 -.289E+02 0.227E+02 0.146E+02 0.441E-03 0.293E-03 0.443E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69557 2.26495 4.82678 -0.041371 0.110248 0.131051
5.51540 4.67503 3.87540 -0.647920 0.471203 0.562533
3.32025 3.67871 6.66780 -0.064183 1.222103 -0.189323
3.32997 6.38293 5.69534 0.065913 -1.318993 0.585253
3.31515 2.33091 5.74003 0.119534 -0.425965 -0.473181
6.01569 3.14519 4.38524 -0.474964 0.417371 0.014720
2.81753 5.26436 6.91940 -0.187074 -0.161848 0.435247
5.09380 6.29970 4.14678 0.026380 0.458186 0.344543
3.30689 1.12224 6.63323 -0.023037 0.284567 -0.125528
2.14584 2.33350 4.78698 0.198254 0.023667 0.245634
6.66882 2.38087 3.26846 -0.153941 0.387782 0.102813
6.95369 3.27922 5.55314 -0.151730 0.101518 -0.194844
1.28790 5.11994 7.06939 0.746121 0.455356 -0.341860
3.42260 5.53660 8.30624 -0.201307 0.221828 -0.822581
3.56110 7.84959 4.02614 0.851809 -0.908162 0.450674
5.48719 6.88435 2.85108 0.011027 -0.047550 -0.254905
5.89198 6.78636 5.31476 -0.099767 -0.006811 -0.232873
3.27149 7.39074 5.24438 0.026255 -1.284499 -0.237375
-----------------------------------------------------------------------------------
total drift: -0.005471 0.030283 -0.020137
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.4867447684 eV
energy without entropy= -87.4983898181 energy(sigma->0) = -87.49062645
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.965 0.005 4.207
2 1.236 2.928 0.004 4.168
3 1.237 2.959 0.005 4.200
4 1.255 2.873 0.005 4.132
5 0.670 0.945 0.300 1.915
6 0.669 0.925 0.282 1.875
7 0.665 0.877 0.243 1.786
8 0.683 0.819 0.177 1.679
9 0.150 0.001 0.000 0.151
10 0.150 0.001 0.000 0.150
11 0.149 0.001 0.000 0.150
12 0.150 0.001 0.000 0.151
13 0.145 0.001 0.000 0.145
14 0.146 0.001 0.000 0.146
15 0.125 0.000 0.000 0.125
16 0.151 0.001 0.000 0.151
17 0.149 0.001 0.000 0.149
18 0.112 0.004 0.000 0.116
--------------------------------------------------
tot 9.08 15.30 1.02 25.40
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.804
User time (sec): 160.901
System time (sec): 0.904
Elapsed time (sec): 161.967
Maximum memory used (kb): 885952.
Average memory used (kb): N/A
Minor page faults: 140567
Major page faults: 0
Voluntary context switches: 4249