iterations/neb0_image01_iter49_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 22:45:31
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 0.475 0.369- 6 1.64 8 1.65
3 0.334 0.380 0.658- 5 1.64 7 1.65
4 0.270 0.644 0.620- 18 0.97 7 1.65
5 0.328 0.249 0.559- 9 1.49 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 1.49 14 1.49 3 1.65 4 1.65
8 0.530 0.638 0.374- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.319 0.125 0.641- 5 1.49
10 0.214 0.260 0.465- 5 1.49
11 0.671 0.256 0.326- 6 1.48
12 0.683 0.355 0.551- 6 1.49
13 0.121 0.492 0.746- 7 1.49
14 0.341 0.543 0.848- 7 1.49
15 0.388 0.671 0.346- 8 1.49
16 0.618 0.703 0.273- 8 1.49
17 0.565 0.690 0.510- 8 1.50
18 0.346 0.704 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)
0.467563240 0.240670110 0.472409350
0.551332020 0.475301320 0.368586750
0.334017910 0.379693640 0.658136230
0.270086000 0.643903400 0.619838240
0.328404060 0.249003920 0.558997060
0.598189490 0.331294660 0.431094240
0.265535430 0.514874390 0.722801190
0.530088720 0.638392140 0.374132570
0.319182580 0.125242990 0.640857540
0.213661310 0.260190580 0.464829520
0.671345170 0.255918750 0.326446970
0.683106890 0.354536980 0.551337930
0.120576690 0.491840880 0.745647900
0.341339110 0.542929610 0.847757940
0.387668160 0.670986360 0.345825390
0.617783390 0.703382730 0.272728810
0.564540710 0.690058350 0.510473890
0.345665250 0.704297140 0.619156480
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)
0.46756324 0.24067011 0.47240935
0.55133202 0.47530132 0.36858675
0.33401791 0.37969364 0.65813623
0.27008600 0.64390340 0.61983824
0.32840406 0.24900392 0.55899706
0.59818949 0.33129466 0.43109424
0.26553543 0.51487439 0.72280119
0.53008872 0.63839214 0.37413257
0.31918258 0.12524299 0.64085754
0.21366131 0.26019058 0.46482952
0.67134517 0.25591875 0.32644697
0.68310689 0.35453698 0.55133793
0.12057669 0.49184088 0.74564790
0.34133911 0.54292961 0.84775794
0.38766816 0.67098636 0.34582539
0.61778339 0.70338273 0.27272881
0.56454071 0.69005835 0.51047389
0.34566525 0.70429714 0.61915648
position of ions in cartesian coordinates (Angst):
4.67563240 2.40670110 4.72409350
5.51332020 4.75301320 3.68586750
3.34017910 3.79693640 6.58136230
2.70086000 6.43903400 6.19838240
3.28404060 2.49003920 5.58997060
5.98189490 3.31294660 4.31094240
2.65535430 5.14874390 7.22801190
5.30088720 6.38392140 3.74132570
3.19182580 1.25242990 6.40857540
2.13661310 2.60190580 4.64829520
6.71345170 2.55918750 3.26446970
6.83106890 3.54536980 5.51337930
1.20576690 4.91840880 7.45647900
3.41339110 5.42929610 8.47757940
3.87668160 6.70986360 3.45825390
6.17783390 7.03382730 2.72728810
5.64540710 6.90058350 5.10473890
3.45665250 7.04297140 6.19156480
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1344
Maximum index for augmentation-charges 4060 (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) : 0.3668522E+03 (-0.1429933E+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 = 879.65683962
-Hartree energ DENC = -2673.81818233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89001453
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00501779
eigenvalues EBANDS = -271.59629093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.85218109 eV
energy without entropy = 366.85719888 energy(sigma->0) = 366.85385369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3633761E+03 (-0.3499478E+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 = 879.65683962
-Hartree energ DENC = -2673.81818233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89001453
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00215771
eigenvalues EBANDS = -634.97957309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.47607443 eV
energy without entropy = 3.47391672 energy(sigma->0) = 3.47535519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9911490E+02 (-0.9877217E+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 = 879.65683962
-Hartree energ DENC = -2673.81818233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89001453
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02038692
eigenvalues EBANDS = -734.11269920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.63882247 eV
energy without entropy = -95.65920939 energy(sigma->0) = -95.64561811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4573851E+01 (-0.4564206E+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 = 879.65683962
-Hartree energ DENC = -2673.81818233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89001453
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02625091
eigenvalues EBANDS = -738.69241434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21267362 eV
energy without entropy = -100.23892453 energy(sigma->0) = -100.22142392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9135743E-01 (-0.9130430E-01)
number of electron 50.0000083 magnetization
augmentation part 2.6736661 magnetization
Broyden mixing:
rms(total) = 0.22237E+01 rms(broyden)= 0.22227E+01
rms(prec ) = 0.27340E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.65683962
-Hartree energ DENC = -2673.81818233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89001453
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02581496
eigenvalues EBANDS = -738.78333582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30403105 eV
energy without entropy = -100.32984601 energy(sigma->0) = -100.31263604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8626320E+01 (-0.3111558E+01)
number of electron 50.0000069 magnetization
augmentation part 2.1108548 magnetization
Broyden mixing:
rms(total) = 0.11694E+01 rms(broyden)= 0.11690E+01
rms(prec ) = 0.13027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1681
1.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.65683962
-Hartree energ DENC = -2776.86080620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65145621
PAW double counting = 3106.94530561 -3045.36290083
entropy T*S EENTRO = 0.01843166
eigenvalues EBANDS = -632.36118782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67771055 eV
energy without entropy = -91.69614222 energy(sigma->0) = -91.68385444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8168548E+00 (-0.1833817E+00)
number of electron 50.0000067 magnetization
augmentation part 2.0239732 magnetization
Broyden mixing:
rms(total) = 0.48390E+00 rms(broyden)= 0.48383E+00
rms(prec ) = 0.59036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2627
1.1389 1.3865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.65683962
-Hartree energ DENC = -2803.08101458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74122305
PAW double counting = 4734.79107129 -4673.32176959
entropy T*S EENTRO = 0.01719170
eigenvalues EBANDS = -607.29954844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86085575 eV
energy without entropy = -90.87804744 energy(sigma->0) = -90.86658631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3821233E+00 (-0.5586285E-01)
number of electron 50.0000068 magnetization
augmentation part 2.0469901 magnetization
Broyden mixing:
rms(total) = 0.16803E+00 rms(broyden)= 0.16802E+00
rms(prec ) = 0.22887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.2066 1.1008 1.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.65683962
-Hartree energ DENC = -2818.12670009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98144303
PAW double counting = 5450.99333351 -5389.52732358
entropy T*S EENTRO = 0.01646622
eigenvalues EBANDS = -593.10794233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47873242 eV
energy without entropy = -90.49519865 energy(sigma->0) = -90.48422117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8604017E-01 (-0.1377738E-01)
number of electron 50.0000068 magnetization
augmentation part 2.0503876 magnetization
Broyden mixing:
rms(total) = 0.42999E-01 rms(broyden)= 0.42975E-01
rms(prec ) = 0.85536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5137
2.3644 1.1086 1.1086 1.4733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.65683962
-Hartree energ DENC = -2834.22796948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01565360
PAW double counting = 5761.46389630 -5700.05387774
entropy T*S EENTRO = 0.01626403
eigenvalues EBANDS = -577.89864977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39269225 eV
energy without entropy = -90.40895628 energy(sigma->0) = -90.39811359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.5777773E-02 (-0.4557359E-02)
number of electron 50.0000068 magnetization
augmentation part 2.0394772 magnetization
Broyden mixing:
rms(total) = 0.31664E-01 rms(broyden)= 0.31651E-01
rms(prec ) = 0.54168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5401
2.2803 2.2803 0.9082 1.1159 1.1159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.65683962
-Hartree energ DENC = -2842.91127920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37829407
PAW double counting = 5795.33018828 -5733.93449314
entropy T*S EENTRO = 0.01603174
eigenvalues EBANDS = -569.55764705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38691448 eV
energy without entropy = -90.40294622 energy(sigma->0) = -90.39225839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3788749E-02 (-0.6842308E-03)
number of electron 50.0000068 magnetization
augmentation part 2.0415215 magnetization
Broyden mixing:
rms(total) = 0.14533E-01 rms(broyden)= 0.14532E-01
rms(prec ) = 0.32953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5457
2.6832 1.9527 1.0604 1.1247 1.2266 1.2266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.65683962
-Hartree energ DENC = -2844.08481050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33773251
PAW double counting = 5744.39304628 -5682.96543522
entropy T*S EENTRO = 0.01589406
eigenvalues EBANDS = -568.37912117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39070323 eV
energy without entropy = -90.40659729 energy(sigma->0) = -90.39600125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3430495E-02 (-0.6729270E-03)
number of electron 50.0000068 magnetization
augmentation part 2.0457638 magnetization
Broyden mixing:
rms(total) = 0.12407E-01 rms(broyden)= 0.12397E-01
rms(prec ) = 0.22823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5245
2.6984 2.5530 0.9501 1.1314 1.1314 1.1037 1.1037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.65683962
-Hartree energ DENC = -2846.48063704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40725251
PAW double counting = 5742.00899100 -5680.56824762
entropy T*S EENTRO = 0.01581897
eigenvalues EBANDS = -566.06930235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39413372 eV
energy without entropy = -90.40995269 energy(sigma->0) = -90.39940671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2824969E-02 (-0.1221179E-03)
number of electron 50.0000068 magnetization
augmentation part 2.0451504 magnetization
Broyden mixing:
rms(total) = 0.77913E-02 rms(broyden)= 0.77906E-02
rms(prec ) = 0.14801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6696
3.4571 2.5056 2.0727 0.9287 1.0892 1.0892 1.1071 1.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.65683962
-Hartree energ DENC = -2847.35767698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39091471
PAW double counting = 5721.82305450 -5660.37850043
entropy T*S EENTRO = 0.01581227
eigenvalues EBANDS = -565.18255358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39695869 eV
energy without entropy = -90.41277096 energy(sigma->0) = -90.40222945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2966852E-02 (-0.1589992E-03)
number of electron 50.0000068 magnetization
augmentation part 2.0434444 magnetization
Broyden mixing:
rms(total) = 0.60568E-02 rms(broyden)= 0.60531E-02
rms(prec ) = 0.94936E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7208
4.3728 2.5286 2.3275 1.1438 1.1438 1.0640 0.8995 1.0037 1.0037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.65683962
-Hartree energ DENC = -2848.83675294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42817959
PAW double counting = 5734.00006312 -5672.55681843
entropy T*S EENTRO = 0.01576835
eigenvalues EBANDS = -563.74235606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39992554 eV
energy without entropy = -90.41569390 energy(sigma->0) = -90.40518166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2194919E-02 (-0.4451754E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0424853 magnetization
Broyden mixing:
rms(total) = 0.42903E-02 rms(broyden)= 0.42888E-02
rms(prec ) = 0.63425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7476
5.0630 2.6594 2.3205 1.0619 1.0619 1.3302 1.0822 1.0822 0.9072 0.9072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.65683962
-Hartree energ DENC = -2849.31664226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43939113
PAW double counting = 5737.66450620 -5676.22397399
entropy T*S EENTRO = 0.01573831
eigenvalues EBANDS = -563.27313067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40212046 eV
energy without entropy = -90.41785877 energy(sigma->0) = -90.40736656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1163783E-02 (-0.6040940E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0441056 magnetization
Broyden mixing:
rms(total) = 0.34394E-02 rms(broyden)= 0.34359E-02
rms(prec ) = 0.48561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8222
5.6421 2.9085 2.6337 1.6650 0.9903 0.9903 1.1335 1.1335 1.0437 1.0437
0.8605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.65683962
-Hartree energ DENC = -2849.28247820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42867085
PAW double counting = 5733.21497285 -5671.77072832
entropy T*S EENTRO = 0.01572512
eigenvalues EBANDS = -563.30143736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40328424 eV
energy without entropy = -90.41900937 energy(sigma->0) = -90.40852595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 767
total energy-change (2. order) :-0.9206724E-03 (-0.1783205E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0442546 magnetization
Broyden mixing:
rms(total) = 0.21060E-02 rms(broyden)= 0.21054E-02
rms(prec ) = 0.27395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8001
6.2288 2.9503 2.4904 1.9698 0.9747 0.9747 1.1218 1.1218 0.9968 0.9968
0.9403 0.8356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.65683962
-Hartree energ DENC = -2849.35817475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42780972
PAW double counting = 5734.57471440 -5673.13059258
entropy T*S EENTRO = 0.01572822
eigenvalues EBANDS = -563.22568075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40420492 eV
energy without entropy = -90.41993314 energy(sigma->0) = -90.40944766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1601514E-03 (-0.4119955E-05)
number of electron 50.0000068 magnetization
augmentation part 2.0442360 magnetization
Broyden mixing:
rms(total) = 0.14084E-02 rms(broyden)= 0.14081E-02
rms(prec ) = 0.18900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8824
6.6292 3.3853 2.4664 2.3240 1.4854 0.9792 0.9792 1.1407 1.1407 1.0790
1.0790 0.8914 0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.65683962
-Hartree energ DENC = -2849.30742856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42449400
PAW double counting = 5733.87086163 -5672.42629030
entropy T*S EENTRO = 0.01572792
eigenvalues EBANDS = -563.27372057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40436507 eV
energy without entropy = -90.42009299 energy(sigma->0) = -90.40960771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2734667E-03 (-0.5507773E-05)
number of electron 50.0000068 magnetization
augmentation part 2.0438283 magnetization
Broyden mixing:
rms(total) = 0.40660E-03 rms(broyden)= 0.40532E-03
rms(prec ) = 0.61688E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9099
7.2998 3.9253 2.6391 2.2864 1.5894 0.9635 0.9635 1.1059 1.1059 1.0818
1.0818 0.9702 0.8632 0.8632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.65683962
-Hartree energ DENC = -2849.32129488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42530499
PAW double counting = 5735.81985628 -5674.37569395
entropy T*S EENTRO = 0.01572655
eigenvalues EBANDS = -563.26052834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40463853 eV
energy without entropy = -90.42036508 energy(sigma->0) = -90.40988072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5120241E-04 (-0.4699211E-06)
number of electron 50.0000068 magnetization
augmentation part 2.0437976 magnetization
Broyden mixing:
rms(total) = 0.42409E-03 rms(broyden)= 0.42400E-03
rms(prec ) = 0.56313E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9163
7.4558 4.0813 2.6491 2.2495 1.9177 0.9910 0.9910 1.1532 1.1532 1.1714
1.1714 0.9877 0.9877 0.9317 0.8532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.65683962
-Hartree energ DENC = -2849.31136863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42496256
PAW double counting = 5735.82055308 -5674.37646916
entropy T*S EENTRO = 0.01572557
eigenvalues EBANDS = -563.27008397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40468974 eV
energy without entropy = -90.42041531 energy(sigma->0) = -90.40993159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.4652463E-04 (-0.5687725E-06)
number of electron 50.0000068 magnetization
augmentation part 2.0437985 magnetization
Broyden mixing:
rms(total) = 0.29708E-03 rms(broyden)= 0.29697E-03
rms(prec ) = 0.37459E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9813
7.7366 4.7210 2.7379 2.7379 1.9943 1.5292 0.9810 0.9810 1.1632 1.1632
1.1501 1.1501 0.9370 0.9370 0.8905 0.8905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.65683962
-Hartree energ DENC = -2849.30621643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42503340
PAW double counting = 5735.42566522 -5673.98169888
entropy T*S EENTRO = 0.01572484
eigenvalues EBANDS = -563.27523521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40473626 eV
energy without entropy = -90.42046110 energy(sigma->0) = -90.40997787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1974837E-04 (-0.3450691E-06)
number of electron 50.0000068 magnetization
augmentation part 2.0438325 magnetization
Broyden mixing:
rms(total) = 0.20936E-03 rms(broyden)= 0.20930E-03
rms(prec ) = 0.26285E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9451
7.7981 4.7896 2.7945 2.7945 2.1270 1.7412 0.9918 0.9918 1.1315 1.1315
1.1019 1.1019 0.9688 0.9688 0.8850 0.8741 0.8741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.65683962
-Hartree energ DENC = -2849.29488699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42448336
PAW double counting = 5734.92415666 -5673.48013893
entropy T*S EENTRO = 0.01572388
eigenvalues EBANDS = -563.28608480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40475601 eV
energy without entropy = -90.42047989 energy(sigma->0) = -90.40999730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2753006E-05 (-0.1481223E-06)
number of electron 50.0000068 magnetization
augmentation part 2.0438325 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.65683962
-Hartree energ DENC = -2849.29419090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42440865
PAW double counting = 5734.82313705 -5673.37907899
entropy T*S EENTRO = 0.01572286
eigenvalues EBANDS = -563.28674825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40475876 eV
energy without entropy = -90.42048162 energy(sigma->0) = -90.40999972
--------------------------------------------------------------------------------------------------------
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 -79.6461 2 -79.6922 3 -79.6808 4 -79.6477 5 -93.1080
6 -93.0762 7 -93.0037 8 -92.8077 9 -39.6678 10 -39.6441
11 -39.6201 12 -39.6070 13 -39.6150 14 -39.6470 15 -39.6903
16 -39.7482 17 -39.8420 18 -43.9983
E-fermi : -5.7739 XC(G=0): -2.6505 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2198 2.00000
2 -24.0152 2.00000
3 -23.6669 2.00000
4 -23.3336 2.00000
5 -14.0687 2.00000
6 -13.4631 2.00000
7 -12.6271 2.00000
8 -11.5909 2.00000
9 -10.5447 2.00000
10 -9.7938 2.00000
11 -9.4448 2.00000
12 -9.3209 2.00000
13 -8.9795 2.00000
14 -8.5947 2.00000
15 -8.4676 2.00000
16 -8.1997 2.00000
17 -7.8831 2.00000
18 -7.6700 2.00000
19 -7.1020 2.00000
20 -6.9233 2.00000
21 -6.7294 2.00000
22 -6.5310 2.00000
23 -6.3373 2.00050
24 -6.1880 2.01264
25 -5.9375 1.98891
26 0.0080 0.00000
27 0.0261 0.00000
28 0.5660 0.00000
29 0.6489 0.00000
30 0.7177 0.00000
31 1.1474 0.00000
32 1.3819 0.00000
33 1.5315 0.00000
34 1.6336 0.00000
35 1.7171 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2204 2.00000
2 -24.0158 2.00000
3 -23.6673 2.00000
4 -23.3341 2.00000
5 -14.0690 2.00000
6 -13.4633 2.00000
7 -12.6276 2.00000
8 -11.5914 2.00000
9 -10.5442 2.00000
10 -9.7938 2.00000
11 -9.4469 2.00000
12 -9.3217 2.00000
13 -8.9794 2.00000
14 -8.5952 2.00000
15 -8.4673 2.00000
16 -8.1997 2.00000
17 -7.8843 2.00000
18 -7.6705 2.00000
19 -7.1045 2.00000
20 -6.9248 2.00000
21 -6.7303 2.00000
22 -6.5320 2.00000
23 -6.3393 2.00048
24 -6.1839 2.01355
25 -5.9414 1.99806
26 0.0271 0.00000
27 0.1496 0.00000
28 0.5656 0.00000
29 0.6749 0.00000
30 0.7626 0.00000
31 0.9570 0.00000
32 1.2950 0.00000
33 1.4510 0.00000
34 1.6738 0.00000
35 1.6941 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2204 2.00000
2 -24.0158 2.00000
3 -23.6672 2.00000
4 -23.3341 2.00000
5 -14.0684 2.00000
6 -13.4631 2.00000
7 -12.6293 2.00000
8 -11.5916 2.00000
9 -10.5419 2.00000
10 -9.7939 2.00000
11 -9.4449 2.00000
12 -9.3239 2.00000
13 -8.9791 2.00000
14 -8.5940 2.00000
15 -8.4720 2.00000
16 -8.2013 2.00000
17 -7.8862 2.00000
18 -7.6698 2.00000
19 -7.1010 2.00000
20 -6.9250 2.00000
21 -6.7265 2.00000
22 -6.5360 2.00000
23 -6.3353 2.00053
24 -6.1884 2.01256
25 -5.9318 1.97470
26 -0.0079 0.00000
27 0.0636 0.00000
28 0.5084 0.00000
29 0.6698 0.00000
30 0.9494 0.00000
31 0.9914 0.00000
32 1.1325 0.00000
33 1.5119 0.00000
34 1.5805 0.00000
35 1.7109 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2204 2.00000
2 -24.0157 2.00000
3 -23.6673 2.00000
4 -23.3340 2.00000
5 -14.0691 2.00000
6 -13.4632 2.00000
7 -12.6276 2.00000
8 -11.5917 2.00000
9 -10.5444 2.00000
10 -9.7945 2.00000
11 -9.4464 2.00000
12 -9.3212 2.00000
13 -8.9791 2.00000
14 -8.5941 2.00000
15 -8.4680 2.00000
16 -8.2008 2.00000
17 -7.8841 2.00000
18 -7.6708 2.00000
19 -7.1039 2.00000
20 -6.9219 2.00000
21 -6.7295 2.00000
22 -6.5322 2.00000
23 -6.3394 2.00047
24 -6.1889 2.01246
25 -5.9386 1.99161
26 0.0324 0.00000
27 0.1523 0.00000
28 0.4769 0.00000
29 0.7065 0.00000
30 0.7620 0.00000
31 1.0167 0.00000
32 1.2554 0.00000
33 1.4206 0.00000
34 1.6216 0.00000
35 1.7311 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2204 2.00000
2 -24.0158 2.00000
3 -23.6673 2.00000
4 -23.3340 2.00000
5 -14.0684 2.00000
6 -13.4630 2.00000
7 -12.6294 2.00000
8 -11.5914 2.00000
9 -10.5412 2.00000
10 -9.7934 2.00000
11 -9.4465 2.00000
12 -9.3243 2.00000
13 -8.9785 2.00000
14 -8.5939 2.00000
15 -8.4714 2.00000
16 -8.2007 2.00000
17 -7.8868 2.00000
18 -7.6697 2.00000
19 -7.1029 2.00000
20 -6.9257 2.00000
21 -6.7265 2.00000
22 -6.5363 2.00000
23 -6.3366 2.00051
24 -6.1833 2.01369
25 -5.9351 1.98323
26 0.0146 0.00000
27 0.1431 0.00000
28 0.5943 0.00000
29 0.7024 0.00000
30 0.8434 0.00000
31 1.0419 0.00000
32 1.2039 0.00000
33 1.3079 0.00000
34 1.5573 0.00000
35 1.5892 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2202 2.00000
2 -24.0157 2.00000
3 -23.6673 2.00000
4 -23.3342 2.00000
5 -14.0685 2.00000
6 -13.4628 2.00000
7 -12.6295 2.00000
8 -11.5918 2.00000
9 -10.5414 2.00000
10 -9.7943 2.00000
11 -9.4460 2.00000
12 -9.3239 2.00000
13 -8.9782 2.00000
14 -8.5929 2.00000
15 -8.4721 2.00000
16 -8.2018 2.00000
17 -7.8867 2.00000
18 -7.6701 2.00000
19 -7.1020 2.00000
20 -6.9229 2.00000
21 -6.7258 2.00000
22 -6.5365 2.00000
23 -6.3366 2.00051
24 -6.1884 2.01257
25 -5.9317 1.97424
26 0.0613 0.00000
27 0.1140 0.00000
28 0.4936 0.00000
29 0.7094 0.00000
30 0.8292 0.00000
31 1.0323 0.00000
32 1.1562 0.00000
33 1.3993 0.00000
34 1.4990 0.00000
35 1.7318 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2202 2.00000
2 -24.0158 2.00000
3 -23.6672 2.00000
4 -23.3341 2.00000
5 -14.0690 2.00000
6 -13.4631 2.00000
7 -12.6278 2.00000
8 -11.5915 2.00000
9 -10.5437 2.00000
10 -9.7940 2.00000
11 -9.4479 2.00000
12 -9.3216 2.00000
13 -8.9786 2.00000
14 -8.5939 2.00000
15 -8.4674 2.00000
16 -8.2002 2.00000
17 -7.8847 2.00000
18 -7.6707 2.00000
19 -7.1057 2.00000
20 -6.9227 2.00000
21 -6.7293 2.00000
22 -6.5327 2.00000
23 -6.3407 2.00046
24 -6.1838 2.01358
25 -5.9416 1.99850
26 0.0413 0.00000
27 0.2474 0.00000
28 0.6112 0.00000
29 0.6679 0.00000
30 0.8362 0.00000
31 0.9725 0.00000
32 1.2006 0.00000
33 1.3084 0.00000
34 1.4588 0.00000
35 1.5905 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2199 2.00000
2 -24.0154 2.00000
3 -23.6669 2.00000
4 -23.3337 2.00000
5 -14.0683 2.00000
6 -13.4627 2.00000
7 -12.6292 2.00000
8 -11.5913 2.00000
9 -10.5404 2.00000
10 -9.7935 2.00000
11 -9.4473 2.00000
12 -9.3239 2.00000
13 -8.9772 2.00000
14 -8.5923 2.00000
15 -8.4710 2.00000
16 -8.2009 2.00000
17 -7.8869 2.00000
18 -7.6694 2.00000
19 -7.1034 2.00000
20 -6.9230 2.00000
21 -6.7251 2.00000
22 -6.5367 2.00000
23 -6.3373 2.00050
24 -6.1828 2.01382
25 -5.9346 1.98192
26 0.0675 0.00000
27 0.1927 0.00000
28 0.5878 0.00000
29 0.6368 0.00000
30 0.9422 0.00000
31 1.1136 0.00000
32 1.1769 0.00000
33 1.3157 0.00000
34 1.5132 0.00000
35 1.5744 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
13.671 -16.751 -0.047 -0.022 0.005 0.059 0.028 -0.006
-16.751 20.554 0.059 0.028 -0.006 -0.075 -0.035 0.007
-0.047 0.059 -10.242 0.010 -0.036 12.650 -0.014 0.049
-0.022 0.028 0.010 -10.242 0.059 -0.014 12.650 -0.079
0.005 -0.006 -0.036 0.059 -10.337 0.049 -0.079 12.778
0.059 -0.075 12.650 -0.014 0.049 -15.544 0.019 -0.066
0.028 -0.035 -0.014 12.650 -0.079 0.019 -15.544 0.107
-0.006 0.007 0.049 -0.079 12.778 -0.066 0.107 -15.715
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.163 0.076 -0.015 0.066 0.031 -0.006
0.573 0.141 0.152 0.071 -0.014 0.030 0.014 -0.003
0.163 0.152 2.273 -0.020 0.071 0.283 -0.014 0.050
0.076 0.071 -0.020 2.287 -0.120 -0.014 0.285 -0.082
-0.015 -0.014 0.071 -0.120 2.462 0.050 -0.082 0.413
0.066 0.030 0.283 -0.014 0.050 0.039 -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 0.413 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 -2.65108 1004.74367 -122.43782 -58.47164 -28.22419 -579.73533
Hartree 735.24586 1417.05221 697.01241 -60.69765 -13.64024 -424.61719
E(xc) -204.23158 -203.47268 -204.50167 0.08386 -0.00711 -0.28334
Local -1311.10800 -2971.97400 -1171.64051 128.04917 40.42054 993.81428
n-local 17.20252 16.38693 15.83026 0.34208 -0.61749 -0.13440
augment 7.13244 6.32961 8.32445 -0.66246 0.15826 0.35734
Kinetic 748.18083 720.22332 767.15946 -8.37648 1.90717 10.27952
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6959499 -3.1778848 -2.7203697 0.2668748 -0.0030620 -0.3191248
in kB -4.3193899 -5.0915350 -4.3585146 0.4275808 -0.0049059 -0.5112946
external PRESSURE = -4.5898132 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
-----------------------------------------------------------------------------------------------
-.318E+02 0.187E+03 0.637E+02 0.337E+02 -.206E+03 -.727E+02 -.184E+01 0.191E+02 0.895E+01 0.410E-05 -.382E-03 0.231E-03
-.596E+02 -.440E+02 0.134E+03 0.546E+02 0.398E+02 -.148E+03 0.507E+01 0.417E+01 0.138E+02 0.399E-03 0.261E-03 0.197E-03
0.126E+02 0.468E+02 -.127E+03 0.171E+01 -.472E+02 0.134E+03 -.144E+02 0.464E+00 -.734E+01 -.444E-03 -.347E-03 0.113E-03
0.109E+03 -.152E+03 0.249E+02 -.141E+03 0.153E+03 -.447E+02 0.315E+02 -.437E+00 0.199E+02 -.429E-03 0.665E-03 0.201E-03
0.119E+03 0.132E+03 -.224E+01 -.122E+03 -.134E+03 0.181E+01 0.259E+01 0.210E+01 0.423E+00 -.410E-03 -.644E-03 -.141E-04
-.163E+03 0.630E+02 0.186E+02 0.167E+03 -.641E+02 -.180E+02 -.357E+01 0.112E+01 -.577E+00 0.562E-03 -.659E-03 0.314E-03
0.784E+02 -.251E+02 -.147E+03 -.801E+02 0.265E+02 0.151E+03 0.164E+01 -.142E+01 -.312E+01 -.352E-03 0.806E-03 0.122E-03
-.216E+02 -.144E+03 0.451E+02 0.208E+02 0.148E+03 -.452E+02 0.763E+00 -.347E+01 0.636E-01 -.110E-03 0.104E-02 0.590E-04
0.122E+02 0.427E+02 -.251E+02 -.124E+02 -.453E+02 0.269E+02 0.193E+00 0.265E+01 -.175E+01 -.528E-04 -.770E-04 0.178E-04
0.444E+02 0.123E+02 0.284E+02 -.469E+02 -.121E+02 -.305E+02 0.243E+01 -.232E+00 0.202E+01 -.372E-04 -.601E-04 0.512E-04
-.339E+02 0.270E+02 0.329E+02 0.355E+02 -.286E+02 -.352E+02 -.159E+01 0.164E+01 0.227E+01 0.550E-04 -.861E-04 -.531E-05
-.421E+02 0.163E+01 -.316E+02 0.439E+02 -.113E+01 0.342E+02 -.180E+01 -.478E+00 -.254E+01 0.710E-04 -.429E-04 0.496E-04
0.480E+02 0.301E+01 -.207E+02 -.511E+02 -.353E+01 0.212E+02 0.313E+01 0.459E+00 -.488E+00 -.337E-04 0.225E-04 0.273E-04
-.128E+02 -.117E+02 -.468E+02 0.144E+02 0.123E+02 0.494E+02 -.161E+01 -.576E+00 -.266E+01 -.105E-04 0.579E-04 0.610E-04
0.299E+02 -.234E+02 0.231E+02 -.330E+02 0.240E+02 -.238E+02 0.304E+01 -.676E+00 0.583E+00 0.316E-04 0.971E-04 0.132E-04
-.242E+02 -.265E+02 0.292E+02 0.261E+02 0.279E+02 -.313E+02 -.183E+01 -.137E+01 0.214E+01 -.257E-04 0.873E-04 0.204E-05
-.216E+02 -.291E+02 -.244E+02 0.223E+02 0.301E+02 0.271E+02 -.746E+00 -.104E+01 -.273E+01 -.286E-04 0.875E-04 -.462E-05
-.600E+02 -.753E+02 -.450E+01 0.665E+02 0.807E+02 0.429E+01 -.643E+01 -.540E+01 0.232E+00 -.288E-03 -.122E-03 0.325E-04
-----------------------------------------------------------------------------------------------
-.165E+02 -.166E+02 -.292E+02 0.142E-13 -.284E-13 -.444E-14 0.165E+02 0.166E+02 0.292E+02 -.110E-02 0.701E-03 0.147E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67563 2.40670 4.72409 0.032373 -0.008198 -0.021101
5.51332 4.75301 3.68587 0.024156 0.033355 -0.031637
3.34018 3.79694 6.58136 -0.078878 0.049374 0.049968
2.70086 6.43903 6.19838 -0.134947 -0.045209 0.015340
3.28404 2.49004 5.58997 -0.016255 -0.001720 -0.003884
5.98189 3.31295 4.31094 0.033694 0.016813 -0.014798
2.65535 5.14874 7.22801 -0.012304 -0.006029 -0.016268
5.30089 6.38392 3.74133 -0.033492 -0.054543 -0.015649
3.19183 1.25243 6.40858 -0.007016 0.000519 0.027687
2.13661 2.60191 4.64830 -0.024238 0.014597 -0.001903
6.71345 2.55919 3.26447 0.011608 -0.007588 -0.038985
6.83107 3.54537 5.51338 -0.010723 0.026756 0.017833
1.20577 4.91841 7.45648 0.009154 -0.063689 0.019739
3.41339 5.42930 8.47758 -0.008990 0.030819 0.017879
3.87668 6.70986 3.45825 -0.000633 -0.002293 -0.043796
6.17783 7.03383 2.72729 0.038794 0.000617 0.014482
5.64541 6.90058 5.10474 0.026355 0.023939 0.004496
3.45665 7.04297 6.19156 0.151343 -0.007521 0.020594
-----------------------------------------------------------------------------------
total drift: -0.008267 -0.003220 0.024926
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4047587633 eV
energy without entropy= -90.4204816222 energy(sigma->0) = -90.40999972
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.973 0.005 4.215
2 1.231 2.980 0.005 4.216
3 1.235 2.976 0.005 4.215
4 1.244 2.950 0.010 4.204
5 0.672 0.959 0.308 1.939
6 0.671 0.959 0.309 1.939
7 0.673 0.960 0.300 1.934
8 0.686 0.978 0.205 1.870
9 0.152 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 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.06
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.900
User time (sec): 158.812
System time (sec): 1.088
Elapsed time (sec): 159.971
Maximum memory used (kb): 889844.
Average memory used (kb): N/A
Minor page faults: 166762
Major page faults: 0
Voluntary context switches: 3881