./iterations/neb0_image01_iter43_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 22:28:35
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.241 0.472- 5 1.64 6 1.64
2 0.551 0.476 0.369- 6 1.64 8 1.64
3 0.334 0.380 0.658- 7 1.64 5 1.64
4 0.270 0.644 0.620- 18 0.97 7 1.65
5 0.328 0.249 0.559- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.598 0.331 0.431- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.266 0.515 0.723- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.531 0.639 0.374- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.319 0.125 0.640- 5 1.48
10 0.214 0.260 0.465- 5 1.49
11 0.672 0.255 0.328- 6 1.48
12 0.683 0.353 0.551- 6 1.49
13 0.121 0.492 0.745- 7 1.48
14 0.341 0.541 0.849- 7 1.49
15 0.388 0.672 0.346- 8 1.49
16 0.617 0.704 0.272- 8 1.49
17 0.563 0.690 0.511- 8 1.50
18 0.345 0.706 0.619- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467516260 0.241046060 0.472403310
0.551060150 0.475592080 0.368736540
0.334054010 0.379837010 0.658303240
0.269786120 0.643698410 0.620343290
0.328379250 0.249147730 0.558926630
0.598147570 0.331406380 0.431142610
0.266214210 0.514755040 0.722821000
0.530539410 0.638544220 0.373795720
0.318960200 0.125269720 0.640169290
0.214146610 0.260210560 0.464635130
0.671701800 0.254960460 0.327553420
0.683407790 0.353365970 0.551300750
0.121471400 0.492281540 0.745453990
0.341325000 0.541215840 0.848816220
0.387757130 0.671998600 0.345652060
0.617313140 0.703989320 0.271510890
0.563308600 0.689513900 0.510905210
0.344997480 0.705685100 0.618588660
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)
0.46751626 0.24104606 0.47240331
0.55106015 0.47559208 0.36873654
0.33405401 0.37983701 0.65830324
0.26978612 0.64369841 0.62034329
0.32837925 0.24914773 0.55892663
0.59814757 0.33140638 0.43114261
0.26621421 0.51475504 0.72282100
0.53053941 0.63854422 0.37379572
0.31896020 0.12526972 0.64016929
0.21414661 0.26021056 0.46463513
0.67170180 0.25496046 0.32755342
0.68340779 0.35336597 0.55130075
0.12147140 0.49228154 0.74545399
0.34132500 0.54121584 0.84881622
0.38775713 0.67199860 0.34565206
0.61731314 0.70398932 0.27151089
0.56330860 0.68951390 0.51090521
0.34499748 0.70568510 0.61858866
position of ions in cartesian coordinates (Angst):
4.67516260 2.41046060 4.72403310
5.51060150 4.75592080 3.68736540
3.34054010 3.79837010 6.58303240
2.69786120 6.43698410 6.20343290
3.28379250 2.49147730 5.58926630
5.98147570 3.31406380 4.31142610
2.66214210 5.14755040 7.22821000
5.30539410 6.38544220 3.73795720
3.18960200 1.25269720 6.40169290
2.14146610 2.60210560 4.64635130
6.71701800 2.54960460 3.27553420
6.83407790 3.53365970 5.51300750
1.21471400 4.92281540 7.45453990
3.41325000 5.41215840 8.48816220
3.87757130 6.71998600 3.45652060
6.17313140 7.03989320 2.71510890
5.63308600 6.89513900 5.10905210
3.44997480 7.05685100 6.18588660
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1346
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 : 624
total energy-change (2. order) : 0.3668945E+03 (-0.1429965E+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 = 880.40925239
-Hartree energ DENC = -2674.48642050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89416834
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00455245
eigenvalues EBANDS = -271.64273381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.89453197 eV
energy without entropy = 366.89908442 energy(sigma->0) = 366.89604946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3634102E+03 (-0.3499790E+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 = 880.40925239
-Hartree energ DENC = -2674.48642050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89416834
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00210711
eigenvalues EBANDS = -635.05958551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.48433982 eV
energy without entropy = 3.48223271 energy(sigma->0) = 3.48363745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9906855E+02 (-0.9872489E+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 = 880.40925239
-Hartree energ DENC = -2674.48642050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89416834
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02160417
eigenvalues EBANDS = -734.14763167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58420927 eV
energy without entropy = -95.60581344 energy(sigma->0) = -95.59141066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4616059E+01 (-0.4606178E+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 = 880.40925239
-Hartree energ DENC = -2674.48642050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89416834
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02904937
eigenvalues EBANDS = -738.77113557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20026797 eV
energy without entropy = -100.22931735 energy(sigma->0) = -100.20995110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9310441E-01 (-0.9305069E-01)
number of electron 50.0000103 magnetization
augmentation part 2.6729871 magnetization
Broyden mixing:
rms(total) = 0.22260E+01 rms(broyden)= 0.22250E+01
rms(prec ) = 0.27356E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.40925239
-Hartree energ DENC = -2674.48642050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89416834
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02856159
eigenvalues EBANDS = -738.86375220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29337238 eV
energy without entropy = -100.32193397 energy(sigma->0) = -100.30289291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8621686E+01 (-0.3099598E+01)
number of electron 50.0000087 magnetization
augmentation part 2.1111840 magnetization
Broyden mixing:
rms(total) = 0.11706E+01 rms(broyden)= 0.11703E+01
rms(prec ) = 0.13040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1705
1.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.40925239
-Hartree energ DENC = -2777.43129182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65093810
PAW double counting = 3111.82378825 -3050.24185667
entropy T*S EENTRO = 0.01965404
eigenvalues EBANDS = -632.53732191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67168643 eV
energy without entropy = -91.69134047 energy(sigma->0) = -91.67823777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8204100E+00 (-0.1837388E+00)
number of electron 50.0000085 magnetization
augmentation part 2.0239792 magnetization
Broyden mixing:
rms(total) = 0.48356E+00 rms(broyden)= 0.48349E+00
rms(prec ) = 0.58989E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
1.1394 1.3884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.40925239
-Hartree energ DENC = -2803.70961710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74623909
PAW double counting = 4748.28670734 -4686.82031417
entropy T*S EENTRO = 0.01841953
eigenvalues EBANDS = -607.41711471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85127643 eV
energy without entropy = -90.86969596 energy(sigma->0) = -90.85741628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3815670E+00 (-0.5607885E-01)
number of electron 50.0000085 magnetization
augmentation part 2.0470838 magnetization
Broyden mixing:
rms(total) = 0.16776E+00 rms(broyden)= 0.16775E+00
rms(prec ) = 0.22846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
2.2076 1.1012 1.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.40925239
-Hartree energ DENC = -2818.72279265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98532366
PAW double counting = 5467.23322854 -5405.77020001
entropy T*S EENTRO = 0.01770742
eigenvalues EBANDS = -593.25737998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46970943 eV
energy without entropy = -90.48741685 energy(sigma->0) = -90.47561190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8552815E-01 (-0.1375751E-01)
number of electron 50.0000085 magnetization
augmentation part 2.0504856 magnetization
Broyden mixing:
rms(total) = 0.42985E-01 rms(broyden)= 0.42961E-01
rms(prec ) = 0.85458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5123
2.3622 1.1099 1.1099 1.4672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.40925239
-Hartree energ DENC = -2834.79158574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01786028
PAW double counting = 5779.13424438 -5717.72724658
entropy T*S EENTRO = 0.01753222
eigenvalues EBANDS = -578.07938942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38418127 eV
energy without entropy = -90.40171349 energy(sigma->0) = -90.39002534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5760798E-02 (-0.4461326E-02)
number of electron 50.0000085 magnetization
augmentation part 2.0396272 magnetization
Broyden mixing:
rms(total) = 0.31434E-01 rms(broyden)= 0.31421E-01
rms(prec ) = 0.54015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5396
2.2819 2.2819 0.9050 1.1146 1.1146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.40925239
-Hartree energ DENC = -2843.41005400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37769299
PAW double counting = 5813.84054285 -5752.44771547
entropy T*S EENTRO = 0.01728901
eigenvalues EBANDS = -569.80057944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37842047 eV
energy without entropy = -90.39570948 energy(sigma->0) = -90.38418348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3778718E-02 (-0.6654136E-03)
number of electron 50.0000085 magnetization
augmentation part 2.0415231 magnetization
Broyden mixing:
rms(total) = 0.14725E-01 rms(broyden)= 0.14723E-01
rms(prec ) = 0.33051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5427
2.6748 1.9767 1.0834 1.0834 1.2190 1.2190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.40925239
-Hartree energ DENC = -2844.66723633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34162670
PAW double counting = 5763.73464939 -5702.31030866
entropy T*S EENTRO = 0.01714810
eigenvalues EBANDS = -568.54248197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38219919 eV
energy without entropy = -90.39934729 energy(sigma->0) = -90.38791522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3416310E-02 (-0.6613136E-03)
number of electron 50.0000085 magnetization
augmentation part 2.0458653 magnetization
Broyden mixing:
rms(total) = 0.12255E-01 rms(broyden)= 0.12244E-01
rms(prec ) = 0.22718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5234
2.6961 2.5498 0.9507 1.1295 1.1295 1.1042 1.1042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.40925239
-Hartree energ DENC = -2847.00249097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40794288
PAW double counting = 5760.42933500 -5698.99168041
entropy T*S EENTRO = 0.01706001
eigenvalues EBANDS = -566.29018559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38561550 eV
energy without entropy = -90.40267551 energy(sigma->0) = -90.39130217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 781
total energy-change (2. order) :-0.2830896E-02 (-0.1127096E-03)
number of electron 50.0000085 magnetization
augmentation part 2.0453280 magnetization
Broyden mixing:
rms(total) = 0.77215E-02 rms(broyden)= 0.77209E-02
rms(prec ) = 0.14747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6694
3.4767 2.4836 2.0673 0.9283 1.0901 1.0901 1.1093 1.1093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.40925239
-Hartree energ DENC = -2847.91185752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39376917
PAW double counting = 5740.70228185 -5679.26098903
entropy T*S EENTRO = 0.01704801
eigenvalues EBANDS = -565.37310246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38844640 eV
energy without entropy = -90.40549441 energy(sigma->0) = -90.39412907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2960369E-02 (-0.1650204E-03)
number of electron 50.0000085 magnetization
augmentation part 2.0435230 magnetization
Broyden mixing:
rms(total) = 0.59595E-02 rms(broyden)= 0.59555E-02
rms(prec ) = 0.94309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7241
4.3790 2.5601 2.3034 1.1451 1.1451 1.0643 0.9040 1.0078 1.0078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.40925239
-Hartree energ DENC = -2849.38227266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43038946
PAW double counting = 5752.65843058 -5691.21853823
entropy T*S EENTRO = 0.01700210
eigenvalues EBANDS = -563.94082162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39140677 eV
energy without entropy = -90.40840887 energy(sigma->0) = -90.39707413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2221416E-02 (-0.4447905E-04)
number of electron 50.0000085 magnetization
augmentation part 2.0426243 magnetization
Broyden mixing:
rms(total) = 0.41086E-02 rms(broyden)= 0.41070E-02
rms(prec ) = 0.61252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7493
5.0918 2.6687 2.3116 1.0603 1.0603 1.3364 1.0881 1.0881 0.8940 0.8940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.40925239
-Hartree energ DENC = -2849.83700113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43977283
PAW double counting = 5755.74919488 -5694.31177200
entropy T*S EENTRO = 0.01696037
eigenvalues EBANDS = -563.49518670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39362818 eV
energy without entropy = -90.41058855 energy(sigma->0) = -90.39928164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1122571E-02 (-0.5389500E-04)
number of electron 50.0000085 magnetization
augmentation part 2.0441121 magnetization
Broyden mixing:
rms(total) = 0.33699E-02 rms(broyden)= 0.33667E-02
rms(prec ) = 0.47768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8200
5.6556 2.9193 2.6036 1.6728 0.9808 0.9808 1.1291 1.1291 1.0408 1.0408
0.8676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.40925239
-Hartree energ DENC = -2849.82354628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43053018
PAW double counting = 5751.82651943 -5690.38560143
entropy T*S EENTRO = 0.01694334
eigenvalues EBANDS = -563.50399958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39475075 eV
energy without entropy = -90.41169409 energy(sigma->0) = -90.40039853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 735
total energy-change (2. order) :-0.9338556E-03 (-0.1719087E-04)
number of electron 50.0000085 magnetization
augmentation part 2.0443698 magnetization
Broyden mixing:
rms(total) = 0.20557E-02 rms(broyden)= 0.20550E-02
rms(prec ) = 0.26959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8135
6.2943 2.9810 2.4877 1.9990 0.9751 0.9751 1.1196 1.1196 1.0006 1.0006
0.9566 0.8531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.40925239
-Hartree energ DENC = -2849.89304841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42912029
PAW double counting = 5752.90942751 -5691.46835243
entropy T*S EENTRO = 0.01694705
eigenvalues EBANDS = -563.43418222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39568461 eV
energy without entropy = -90.41263166 energy(sigma->0) = -90.40133362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1877497E-03 (-0.4770978E-05)
number of electron 50.0000085 magnetization
augmentation part 2.0443304 magnetization
Broyden mixing:
rms(total) = 0.13546E-02 rms(broyden)= 0.13541E-02
rms(prec ) = 0.18130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8933
6.6872 3.4671 2.4313 2.3752 1.4999 1.1318 1.1318 1.0763 1.0763 0.9008
0.9008 0.9674 0.9674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.40925239
-Hartree energ DENC = -2849.84289039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42577219
PAW double counting = 5752.32840614 -5690.88689545
entropy T*S EENTRO = 0.01694448
eigenvalues EBANDS = -563.48161291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39587236 eV
energy without entropy = -90.41281684 energy(sigma->0) = -90.40152052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.2548135E-03 (-0.5238915E-05)
number of electron 50.0000085 magnetization
augmentation part 2.0438911 magnetization
Broyden mixing:
rms(total) = 0.46817E-03 rms(broyden)= 0.46707E-03
rms(prec ) = 0.68116E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9183
7.3129 3.9335 2.6338 2.3184 1.6198 0.9638 0.9638 1.1029 1.1029 1.0753
1.0753 0.9987 0.8777 0.8777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.40925239
-Hartree energ DENC = -2849.86191183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42697822
PAW double counting = 5754.23745060 -5692.79645378
entropy T*S EENTRO = 0.01693787
eigenvalues EBANDS = -563.46353184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39612717 eV
energy without entropy = -90.41306504 energy(sigma->0) = -90.40177313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5306836E-04 (-0.4146892E-06)
number of electron 50.0000085 magnetization
augmentation part 2.0438686 magnetization
Broyden mixing:
rms(total) = 0.42847E-03 rms(broyden)= 0.42840E-03
rms(prec ) = 0.56498E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9378
7.5033 4.1879 2.6644 2.2234 2.0388 0.9799 0.9799 1.1529 1.1529 1.1917
1.1917 0.9962 0.9962 0.9281 0.8797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.40925239
-Hartree energ DENC = -2849.84956102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42656781
PAW double counting = 5754.18539335 -5692.74447224
entropy T*S EENTRO = 0.01693748
eigenvalues EBANDS = -563.47544921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39618024 eV
energy without entropy = -90.41311772 energy(sigma->0) = -90.40182607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) :-0.4202529E-04 (-0.5358670E-06)
number of electron 50.0000085 magnetization
augmentation part 2.0438939 magnetization
Broyden mixing:
rms(total) = 0.19180E-03 rms(broyden)= 0.19170E-03
rms(prec ) = 0.24619E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9807
7.7171 4.6540 2.6523 2.6523 1.8607 1.8607 0.9741 0.9741 1.1479 1.1479
1.1593 1.1593 0.9648 0.9648 0.9014 0.9014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.40925239
-Hartree energ DENC = -2849.84211253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42645681
PAW double counting = 5753.75338224 -5692.31253395
entropy T*S EENTRO = 0.01693768
eigenvalues EBANDS = -563.48275611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39622226 eV
energy without entropy = -90.41315995 energy(sigma->0) = -90.40186816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1725500E-04 (-0.3378167E-06)
number of electron 50.0000085 magnetization
augmentation part 2.0439607 magnetization
Broyden mixing:
rms(total) = 0.16260E-03 rms(broyden)= 0.16248E-03
rms(prec ) = 0.20772E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9545
7.8092 4.8509 2.7901 2.7901 2.0842 1.7650 0.9819 0.9819 1.1561 1.1561
1.1194 1.1194 0.9817 0.9817 0.9050 0.9050 0.8484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.40925239
-Hartree energ DENC = -2849.83193298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42588910
PAW double counting = 5753.21182230 -5691.77088460
entropy T*S EENTRO = 0.01693512
eigenvalues EBANDS = -563.49247206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39623952 eV
energy without entropy = -90.41317464 energy(sigma->0) = -90.40188456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2590536E-05 (-0.5985312E-07)
number of electron 50.0000085 magnetization
augmentation part 2.0439607 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.40925239
-Hartree energ DENC = -2849.83380038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42602584
PAW double counting = 5753.25368901 -5691.81278211
entropy T*S EENTRO = 0.01693446
eigenvalues EBANDS = -563.49071252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39624211 eV
energy without entropy = -90.41317657 energy(sigma->0) = -90.40188693
--------------------------------------------------------------------------------------------------------
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 -79.6564 2 -79.7171 3 -79.6876 4 -79.6473 5 -93.1155
6 -93.0871 7 -92.9650 8 -92.8209 9 -39.6959 10 -39.6697
11 -39.6216 12 -39.6091 13 -39.5660 14 -39.6052 15 -39.6433
16 -39.7667 17 -39.8460 18 -43.9097
E-fermi : -5.7833 XC(G=0): -2.6508 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2188 2.00000
2 -24.0110 2.00000
3 -23.6779 2.00000
4 -23.3484 2.00000
5 -14.0838 2.00000
6 -13.4693 2.00000
7 -12.6340 2.00000
8 -11.5984 2.00000
9 -10.5473 2.00000
10 -9.7978 2.00000
11 -9.4546 2.00000
12 -9.3168 2.00000
13 -8.9902 2.00000
14 -8.5955 2.00000
15 -8.4730 2.00000
16 -8.1992 2.00000
17 -7.9022 2.00000
18 -7.6744 2.00000
19 -7.1029 2.00000
20 -6.9208 2.00000
21 -6.7301 2.00000
22 -6.5340 2.00000
23 -6.3301 2.00076
24 -6.1790 2.01711
25 -5.9446 1.98337
26 -0.0064 0.00000
27 0.0251 0.00000
28 0.5581 0.00000
29 0.6473 0.00000
30 0.7227 0.00000
31 1.1455 0.00000
32 1.3807 0.00000
33 1.5399 0.00000
34 1.6417 0.00000
35 1.7212 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2194 2.00000
2 -24.0116 2.00000
3 -23.6783 2.00000
4 -23.3489 2.00000
5 -14.0840 2.00000
6 -13.4695 2.00000
7 -12.6345 2.00000
8 -11.5989 2.00000
9 -10.5469 2.00000
10 -9.7977 2.00000
11 -9.4567 2.00000
12 -9.3174 2.00000
13 -8.9902 2.00000
14 -8.5960 2.00000
15 -8.4727 2.00000
16 -8.1992 2.00000
17 -7.9034 2.00000
18 -7.6749 2.00000
19 -7.1054 2.00000
20 -6.9223 2.00000
21 -6.7309 2.00000
22 -6.5352 2.00000
23 -6.3319 2.00073
24 -6.1746 2.01835
25 -5.9488 1.99363
26 0.0141 0.00000
27 0.1414 0.00000
28 0.5681 0.00000
29 0.6711 0.00000
30 0.7650 0.00000
31 0.9634 0.00000
32 1.2982 0.00000
33 1.4498 0.00000
34 1.6736 0.00000
35 1.7018 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2194 2.00000
2 -24.0116 2.00000
3 -23.6782 2.00000
4 -23.3489 2.00000
5 -14.0835 2.00000
6 -13.4692 2.00000
7 -12.6362 2.00000
8 -11.5992 2.00000
9 -10.5445 2.00000
10 -9.7980 2.00000
11 -9.4548 2.00000
12 -9.3195 2.00000
13 -8.9899 2.00000
14 -8.5949 2.00000
15 -8.4777 2.00000
16 -8.2008 2.00000
17 -7.9054 2.00000
18 -7.6742 2.00000
19 -7.1019 2.00000
20 -6.9225 2.00000
21 -6.7270 2.00000
22 -6.5388 2.00000
23 -6.3279 2.00081
24 -6.1796 2.01696
25 -5.9392 1.96937
26 -0.0231 0.00000
27 0.0617 0.00000
28 0.5074 0.00000
29 0.6684 0.00000
30 0.9495 0.00000
31 0.9847 0.00000
32 1.1425 0.00000
33 1.5039 0.00000
34 1.5797 0.00000
35 1.7245 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2194 2.00000
2 -24.0115 2.00000
3 -23.6783 2.00000
4 -23.3488 2.00000
5 -14.0841 2.00000
6 -13.4693 2.00000
7 -12.6345 2.00000
8 -11.5992 2.00000
9 -10.5471 2.00000
10 -9.7985 2.00000
11 -9.4560 2.00000
12 -9.3173 2.00000
13 -8.9899 2.00000
14 -8.5948 2.00000
15 -8.4734 2.00000
16 -8.2004 2.00000
17 -7.9032 2.00000
18 -7.6752 2.00000
19 -7.1049 2.00000
20 -6.9195 2.00000
21 -6.7300 2.00000
22 -6.5350 2.00000
23 -6.3322 2.00073
24 -6.1800 2.01686
25 -5.9457 1.98622
26 0.0200 0.00000
27 0.1483 0.00000
28 0.4743 0.00000
29 0.7025 0.00000
30 0.7690 0.00000
31 1.0051 0.00000
32 1.2629 0.00000
33 1.4214 0.00000
34 1.6367 0.00000
35 1.7357 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2194 2.00000
2 -24.0115 2.00000
3 -23.6783 2.00000
4 -23.3487 2.00000
5 -14.0835 2.00000
6 -13.4692 2.00000
7 -12.6363 2.00000
8 -11.5989 2.00000
9 -10.5438 2.00000
10 -9.7974 2.00000
11 -9.4566 2.00000
12 -9.3197 2.00000
13 -8.9893 2.00000
14 -8.5947 2.00000
15 -8.4770 2.00000
16 -8.2002 2.00000
17 -7.9059 2.00000
18 -7.6740 2.00000
19 -7.1038 2.00000
20 -6.9232 2.00000
21 -6.7270 2.00000
22 -6.5393 2.00000
23 -6.3290 2.00078
24 -6.1742 2.01846
25 -5.9428 1.97896
26 -0.0011 0.00000
27 0.1379 0.00000
28 0.5886 0.00000
29 0.7097 0.00000
30 0.8465 0.00000
31 1.0483 0.00000
32 1.2057 0.00000
33 1.3014 0.00000
34 1.5624 0.00000
35 1.5966 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2192 2.00000
2 -24.0114 2.00000
3 -23.6783 2.00000
4 -23.3490 2.00000
5 -14.0836 2.00000
6 -13.4690 2.00000
7 -12.6364 2.00000
8 -11.5993 2.00000
9 -10.5440 2.00000
10 -9.7984 2.00000
11 -9.4558 2.00000
12 -9.3196 2.00000
13 -8.9890 2.00000
14 -8.5936 2.00000
15 -8.4777 2.00000
16 -8.2013 2.00000
17 -7.9058 2.00000
18 -7.6745 2.00000
19 -7.1030 2.00000
20 -6.9206 2.00000
21 -6.7262 2.00000
22 -6.5392 2.00000
23 -6.3292 2.00078
24 -6.1796 2.01695
25 -5.9391 1.96895
26 0.0451 0.00000
27 0.1111 0.00000
28 0.4937 0.00000
29 0.7094 0.00000
30 0.8320 0.00000
31 1.0339 0.00000
32 1.1399 0.00000
33 1.4130 0.00000
34 1.4919 0.00000
35 1.7294 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2192 2.00000
2 -24.0115 2.00000
3 -23.6782 2.00000
4 -23.3489 2.00000
5 -14.0841 2.00000
6 -13.4693 2.00000
7 -12.6346 2.00000
8 -11.5990 2.00000
9 -10.5463 2.00000
10 -9.7979 2.00000
11 -9.4576 2.00000
12 -9.3175 2.00000
13 -8.9894 2.00000
14 -8.5947 2.00000
15 -8.4728 2.00000
16 -8.1998 2.00000
17 -7.9038 2.00000
18 -7.6751 2.00000
19 -7.1067 2.00000
20 -6.9203 2.00000
21 -6.7297 2.00000
22 -6.5357 2.00000
23 -6.3333 2.00070
24 -6.1746 2.01836
25 -5.9490 1.99410
26 0.0285 0.00000
27 0.2392 0.00000
28 0.6106 0.00000
29 0.6714 0.00000
30 0.8348 0.00000
31 0.9737 0.00000
32 1.2052 0.00000
33 1.3078 0.00000
34 1.4603 0.00000
35 1.5822 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2189 2.00000
2 -24.0111 2.00000
3 -23.6779 2.00000
4 -23.3485 2.00000
5 -14.0834 2.00000
6 -13.4688 2.00000
7 -12.6362 2.00000
8 -11.5988 2.00000
9 -10.5431 2.00000
10 -9.7975 2.00000
11 -9.4572 2.00000
12 -9.3196 2.00000
13 -8.9880 2.00000
14 -8.5930 2.00000
15 -8.4766 2.00000
16 -8.2004 2.00000
17 -7.9060 2.00000
18 -7.6737 2.00000
19 -7.1043 2.00000
20 -6.9207 2.00000
21 -6.7255 2.00000
22 -6.5395 2.00000
23 -6.3298 2.00077
24 -6.1737 2.01860
25 -5.9424 1.97767
26 0.0515 0.00000
27 0.1867 0.00000
28 0.5844 0.00000
29 0.6434 0.00000
30 0.9462 0.00000
31 1.1193 0.00000
32 1.1751 0.00000
33 1.3139 0.00000
34 1.5124 0.00000
35 1.5582 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.673 -16.753 -0.047 -0.022 0.004 0.059 0.028 -0.006
-16.753 20.556 0.059 0.028 -0.006 -0.075 -0.035 0.007
-0.047 0.059 -10.244 0.011 -0.037 12.653 -0.014 0.049
-0.022 0.028 0.011 -10.244 0.060 -0.014 12.653 -0.080
0.004 -0.006 -0.037 0.060 -10.339 0.049 -0.080 12.781
0.059 -0.075 12.653 -0.014 0.049 -15.548 0.019 -0.066
0.028 -0.035 -0.014 12.653 -0.080 0.019 -15.547 0.107
-0.006 0.007 0.049 -0.080 12.781 -0.066 0.107 -15.719
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.163 0.075 -0.015 0.066 0.031 -0.006
0.574 0.141 0.151 0.071 -0.014 0.030 0.014 -0.003
0.163 0.151 2.274 -0.020 0.072 0.283 -0.014 0.050
0.075 0.071 -0.020 2.288 -0.120 -0.014 0.285 -0.082
-0.015 -0.014 0.072 -0.120 2.464 0.050 -0.082 0.414
0.066 0.030 0.283 -0.014 0.050 0.040 -0.004 0.014
0.031 0.014 -0.014 0.285 -0.082 -0.004 0.041 -0.023
-0.006 -0.003 0.050 -0.082 0.414 0.014 -0.023 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -5.69681 1007.08469 -120.98069 -59.91882 -29.57211 -579.76404
Hartree 734.51278 1416.88471 698.45071 -61.26158 -13.79323 -424.45750
E(xc) -204.24007 -203.47873 -204.50713 0.08798 -0.00801 -0.28323
Local -1307.96723 -2973.71002 -1174.51054 129.95291 41.71032 993.54164
n-local 17.14717 16.59176 15.88753 0.23082 -0.74378 -0.14601
augment 7.17232 6.30170 8.32407 -0.65177 0.17885 0.35860
Kinetic 748.82271 719.69234 767.09521 -8.28567 2.29428 10.34784
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7160719 -3.1005051 -2.7077771 0.1538707 0.0663216 -0.4026983
in kB -4.3516288 -4.9675589 -4.3383391 0.2465282 0.1062590 -0.6451941
external PRESSURE = -4.5525090 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
-----------------------------------------------------------------------------------------------
-.317E+02 0.187E+03 0.639E+02 0.335E+02 -.206E+03 -.728E+02 -.182E+01 0.190E+02 0.895E+01 0.646E-05 -.377E-03 0.280E-03
-.595E+02 -.437E+02 0.134E+03 0.542E+02 0.393E+02 -.148E+03 0.536E+01 0.426E+01 0.136E+02 0.375E-03 0.226E-03 0.258E-03
0.124E+02 0.477E+02 -.126E+03 0.200E+01 -.485E+02 0.133E+03 -.144E+02 0.626E+00 -.736E+01 -.319E-03 -.247E-03 0.210E-03
0.108E+03 -.153E+03 0.244E+02 -.140E+03 0.153E+03 -.439E+02 0.313E+02 -.203E+00 0.195E+02 -.293E-03 0.605E-03 0.226E-03
0.119E+03 0.131E+03 -.249E+01 -.122E+03 -.134E+03 0.195E+01 0.264E+01 0.223E+01 0.565E+00 -.372E-03 -.542E-03 0.577E-04
-.163E+03 0.621E+02 0.192E+02 0.167E+03 -.635E+02 -.185E+02 -.360E+01 0.140E+01 -.737E+00 0.526E-03 -.514E-03 0.274E-03
0.771E+02 -.258E+02 -.148E+03 -.790E+02 0.270E+02 0.151E+03 0.181E+01 -.122E+01 -.294E+01 -.288E-03 0.662E-03 0.139E-03
-.225E+02 -.145E+03 0.455E+02 0.215E+02 0.148E+03 -.454E+02 0.817E+00 -.331E+01 -.392E-01 -.876E-04 0.891E-03 0.670E-04
0.123E+02 0.428E+02 -.249E+02 -.125E+02 -.455E+02 0.267E+02 0.200E+00 0.267E+01 -.174E+01 -.489E-04 -.820E-04 0.283E-04
0.445E+02 0.123E+02 0.286E+02 -.470E+02 -.121E+02 -.306E+02 0.244E+01 -.229E+00 0.204E+01 -.463E-04 -.554E-04 0.430E-04
-.340E+02 0.271E+02 0.326E+02 0.356E+02 -.287E+02 -.349E+02 -.160E+01 0.167E+01 0.224E+01 0.609E-04 -.863E-04 -.790E-05
-.422E+02 0.189E+01 -.315E+02 0.440E+02 -.138E+01 0.341E+02 -.181E+01 -.442E+00 -.254E+01 0.726E-04 -.373E-04 0.565E-04
0.483E+02 0.296E+01 -.208E+02 -.515E+02 -.349E+01 0.213E+02 0.314E+01 0.446E+00 -.487E+00 -.337E-04 0.179E-04 0.307E-04
-.126E+02 -.114E+02 -.468E+02 0.142E+02 0.119E+02 0.494E+02 -.158E+01 -.531E+00 -.267E+01 -.607E-05 0.481E-04 0.571E-04
0.298E+02 -.234E+02 0.230E+02 -.328E+02 0.241E+02 -.236E+02 0.300E+01 -.688E+00 0.570E+00 0.127E-04 0.108E-03 0.128E-04
-.240E+02 -.264E+02 0.293E+02 0.258E+02 0.278E+02 -.313E+02 -.179E+01 -.137E+01 0.215E+01 -.156E-04 0.962E-04 -.933E-05
-.213E+02 -.290E+02 -.245E+02 0.221E+02 0.301E+02 0.272E+02 -.699E+00 -.102E+01 -.274E+01 -.281E-04 0.979E-04 0.177E-04
-.584E+02 -.757E+02 -.360E+01 0.644E+02 0.808E+02 0.331E+01 -.617E+01 -.535E+01 0.318E+00 -.216E-03 -.839E-04 0.373E-04
-----------------------------------------------------------------------------------------------
-.173E+02 -.180E+02 -.287E+02 0.711E-13 0.853E-13 0.266E-13 0.173E+02 0.180E+02 0.287E+02 -.701E-03 0.725E-03 0.178E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67516 2.41046 4.72403 0.005961 -0.030630 -0.017716
5.51060 4.75592 3.68737 0.084530 -0.086741 -0.033044
3.34054 3.79837 6.58303 -0.008883 -0.120380 -0.056047
2.69786 6.43698 6.20343 0.177479 0.283159 -0.052752
3.28379 2.49148 5.58927 0.024304 0.059942 0.019815
5.98148 3.31406 4.31143 0.062029 0.026940 -0.025851
2.66214 5.14755 7.22821 -0.071223 0.032945 0.153183
5.30539 6.38544 3.73796 -0.174945 0.051157 -0.019264
3.18960 1.25270 6.40169 -0.005710 -0.026115 0.061680
2.14147 2.60211 4.64635 -0.073705 0.029004 -0.029335
6.71702 2.54960 3.27553 -0.003005 0.023433 -0.073529
6.83408 3.53366 5.51301 -0.016788 0.069034 0.030764
1.21471 4.92282 7.45454 -0.054949 -0.086115 0.033433
3.41325 5.41216 8.48816 -0.007041 0.058620 -0.030751
3.87757 6.71999 3.45652 0.069199 -0.034697 -0.039389
6.17313 7.03989 2.71511 0.045432 -0.030182 0.073935
5.63309 6.89514 5.10905 0.070535 0.039279 -0.028569
3.44997 7.05685 6.18589 -0.123220 -0.258652 0.033437
-----------------------------------------------------------------------------------
total drift: -0.003373 -0.003446 0.012913
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3962421096 eV
energy without entropy= -90.4131765701 energy(sigma->0) = -90.40188693
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.005 4.216
2 1.231 2.980 0.005 4.216
3 1.235 2.978 0.005 4.217
4 1.244 2.948 0.010 4.201
5 0.672 0.960 0.308 1.940
6 0.671 0.959 0.309 1.939
7 0.673 0.965 0.305 1.943
8 0.686 0.977 0.206 1.868
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 162.819
User time (sec): 161.939
System time (sec): 0.880
Elapsed time (sec): 163.178
Maximum memory used (kb): 895080.
Average memory used (kb): N/A
Minor page faults: 170445
Major page faults: 0
Voluntary context switches: 5413