./iterations/neb0_image03_iter12_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:01:10
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 0.469 0.233 0.479- 5 1.64 6 1.65
2 0.555 0.471 0.377- 6 1.68 8 1.73
3 0.331 0.375 0.664- 7 1.64 5 1.68
4 0.304 0.632 0.600- 18 1.09 7 1.55
5 0.330 0.239 0.565- 9 1.49 10 1.49 1 1.64 3 1.68
6 0.602 0.322 0.435- 11 1.50 12 1.50 1 1.65 2 1.68
7 0.275 0.524 0.707- 13 1.53 14 1.53 4 1.55 3 1.64
8 0.511 0.638 0.389- 16 1.48 17 1.52 15 1.64 2 1.73
9 0.325 0.119 0.653- 5 1.49
10 0.214 0.246 0.472- 5 1.49
11 0.670 0.242 0.328- 6 1.50
12 0.691 0.337 0.555- 6 1.50
13 0.125 0.501 0.723- 7 1.53
14 0.344 0.545 0.842- 7 1.53
15 0.379 0.731 0.363- 8 1.64
16 0.585 0.698 0.276- 8 1.48
17 0.575 0.682 0.520- 8 1.52
18 0.323 0.738 0.583- 4 1.09
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)
0.468922440 0.233442410 0.478595900
0.555182450 0.471465030 0.376915640
0.331478070 0.375318460 0.663890830
0.304475940 0.632282600 0.599886110
0.330026670 0.238801500 0.565299880
0.601841900 0.321531490 0.435426810
0.275365120 0.523598330 0.706859330
0.511308600 0.638090620 0.388979920
0.324958500 0.118877660 0.653323510
0.214207630 0.245944560 0.471851310
0.670196610 0.241830060 0.328249640
0.691184990 0.336559120 0.555107170
0.125006460 0.501375030 0.722786520
0.343683730 0.544638480 0.842260650
0.379416330 0.731394970 0.363071970
0.585002260 0.697717420 0.275830970
0.574646580 0.681530780 0.519589180
0.323181860 0.738119450 0.583132660
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)
0.46892244 0.23344241 0.47859590
0.55518245 0.47146503 0.37691564
0.33147807 0.37531846 0.66389083
0.30447594 0.63228260 0.59988611
0.33002667 0.23880150 0.56529988
0.60184190 0.32153149 0.43542681
0.27536512 0.52359833 0.70685933
0.51130860 0.63809062 0.38897992
0.32495850 0.11887766 0.65332351
0.21420763 0.24594456 0.47185131
0.67019661 0.24183006 0.32824964
0.69118499 0.33655912 0.55510717
0.12500646 0.50137503 0.72278652
0.34368373 0.54463848 0.84226065
0.37941633 0.73139497 0.36307197
0.58500226 0.69771742 0.27583097
0.57464658 0.68153078 0.51958918
0.32318186 0.73811945 0.58313266
position of ions in cartesian coordinates (Angst):
4.68922440 2.33442410 4.78595900
5.55182450 4.71465030 3.76915640
3.31478070 3.75318460 6.63890830
3.04475940 6.32282600 5.99886110
3.30026670 2.38801500 5.65299880
6.01841900 3.21531490 4.35426810
2.75365120 5.23598330 7.06859330
5.11308600 6.38090620 3.88979920
3.24958500 1.18877660 6.53323510
2.14207630 2.45944560 4.71851310
6.70196610 2.41830060 3.28249640
6.91184990 3.36559120 5.55107170
1.25006460 5.01375030 7.22786520
3.43683730 5.44638480 8.42260650
3.79416330 7.31394970 3.63071970
5.85002260 6.97717420 2.75830970
5.74646580 6.81530780 5.19589180
3.23181860 7.38119450 5.83132660
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1336
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) : 0.3640044E+03 (-0.1423787E+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 = 895.31779394
-Hartree energ DENC = -2699.25519075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.43274072
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00972615
eigenvalues EBANDS = -264.20600263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.00443313 eV
energy without entropy = 364.01415928 energy(sigma->0) = 364.00767518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3591444E+03 (-0.3462715E+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 = 895.31779394
-Hartree energ DENC = -2699.25519075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.43274072
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01006471
eigenvalues EBANDS = -623.37017548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.86005113 eV
energy without entropy = 4.84998642 energy(sigma->0) = 4.85669623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.9898638E+02 (-0.9859055E+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 = 895.31779394
-Hartree energ DENC = -2699.25519075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.43274072
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02391758
eigenvalues EBANDS = -722.37040526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.12632578 eV
energy without entropy = -94.15024335 energy(sigma->0) = -94.13429830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4483260E+01 (-0.4470754E+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 = 895.31779394
-Hartree energ DENC = -2699.25519075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.43274072
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01540408
eigenvalues EBANDS = -726.84515155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.60958557 eV
energy without entropy = -98.62498965 energy(sigma->0) = -98.61472026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9646401E-01 (-0.9641508E-01)
number of electron 49.9999928 magnetization
augmentation part 2.6691443 magnetization
Broyden mixing:
rms(total) = 0.21895E+01 rms(broyden)= 0.21884E+01
rms(prec ) = 0.27067E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31779394
-Hartree energ DENC = -2699.25519075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.43274072
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01508369
eigenvalues EBANDS = -726.94129517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.70604958 eV
energy without entropy = -98.72113327 energy(sigma->0) = -98.71107747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8597616E+01 (-0.3099293E+01)
number of electron 49.9999939 magnetization
augmentation part 2.0961018 magnetization
Broyden mixing:
rms(total) = 0.11306E+01 rms(broyden)= 0.11301E+01
rms(prec ) = 0.12650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1442
1.1442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31779394
-Hartree energ DENC = -2800.81234238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.03458959
PAW double counting = 3048.68008363 -2987.05070568
entropy T*S EENTRO = 0.03476300
eigenvalues EBANDS = -621.94776637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10843308 eV
energy without entropy = -90.14319608 energy(sigma->0) = -90.12002075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7913005E+00 (-0.1768716E+00)
number of electron 49.9999940 magnetization
augmentation part 2.0140745 magnetization
Broyden mixing:
rms(total) = 0.48315E+00 rms(broyden)= 0.48309E+00
rms(prec ) = 0.59216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2503
1.1255 1.3752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31779394
-Hartree energ DENC = -2823.76951016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.88363096
PAW double counting = 4537.07081425 -4475.52565420
entropy T*S EENTRO = 0.03597173
eigenvalues EBANDS = -599.96533026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31713255 eV
energy without entropy = -89.35310427 energy(sigma->0) = -89.32912312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3857183E+00 (-0.6361335E-01)
number of electron 49.9999939 magnetization
augmentation part 2.0378343 magnetization
Broyden mixing:
rms(total) = 0.16896E+00 rms(broyden)= 0.16894E+00
rms(prec ) = 0.23247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4425
2.1547 1.0864 1.0864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31779394
-Hartree energ DENC = -2837.83502288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05627912
PAW double counting = 5208.35443127 -5146.80176778
entropy T*S EENTRO = 0.02956990
eigenvalues EBANDS = -586.68784903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.93141426 eV
energy without entropy = -88.96098416 energy(sigma->0) = -88.94127090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8737695E-01 (-0.1372732E-01)
number of electron 49.9999940 magnetization
augmentation part 2.0395365 magnetization
Broyden mixing:
rms(total) = 0.45784E-01 rms(broyden)= 0.45755E-01
rms(prec ) = 0.89814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4311
2.3326 1.0995 1.0995 1.1927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31779394
-Hartree energ DENC = -2853.25270632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.03717626
PAW double counting = 5483.46116648 -5421.96285814
entropy T*S EENTRO = 0.03087467
eigenvalues EBANDS = -572.11063540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.84403731 eV
energy without entropy = -88.87491199 energy(sigma->0) = -88.85432887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.7466507E-02 (-0.3291995E-02)
number of electron 49.9999940 magnetization
augmentation part 2.0310659 magnetization
Broyden mixing:
rms(total) = 0.32115E-01 rms(broyden)= 0.32100E-01
rms(prec ) = 0.59644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4601
2.1114 2.1114 0.9042 1.0867 1.0867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31779394
-Hartree energ DENC = -2860.23182491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34876713
PAW double counting = 5521.81515824 -5460.33055803
entropy T*S EENTRO = 0.03157180
eigenvalues EBANDS = -565.42263018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.83657081 eV
energy without entropy = -88.86814260 energy(sigma->0) = -88.84709474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3199865E-02 (-0.7176370E-03)
number of electron 49.9999940 magnetization
augmentation part 2.0343275 magnetization
Broyden mixing:
rms(total) = 0.12722E-01 rms(broyden)= 0.12706E-01
rms(prec ) = 0.35643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4894
2.5603 2.3360 0.9409 0.9409 1.0792 1.0792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31779394
-Hartree energ DENC = -2862.41052867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35576219
PAW double counting = 5475.56154033 -5414.04985198
entropy T*S EENTRO = 0.02991903
eigenvalues EBANDS = -563.27955672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.83977067 eV
energy without entropy = -88.86968970 energy(sigma->0) = -88.84974368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.1804002E-02 (-0.2730353E-03)
number of electron 49.9999940 magnetization
augmentation part 2.0341774 magnetization
Broyden mixing:
rms(total) = 0.10883E-01 rms(broyden)= 0.10881E-01
rms(prec ) = 0.24184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4992
2.6228 2.6228 1.1552 1.1552 0.9472 0.9957 0.9957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31779394
-Hartree energ DENC = -2865.14458488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44077474
PAW double counting = 5472.17496379 -5410.65583568
entropy T*S EENTRO = 0.03086549
eigenvalues EBANDS = -560.64070327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.84157467 eV
energy without entropy = -88.87244016 energy(sigma->0) = -88.85186317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.3699608E-02 (-0.1822432E-03)
number of electron 49.9999940 magnetization
augmentation part 2.0340536 magnetization
Broyden mixing:
rms(total) = 0.69667E-02 rms(broyden)= 0.69616E-02
rms(prec ) = 0.14787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6105
3.3155 2.4589 2.1494 1.0941 1.0941 0.9286 0.9218 0.9218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31779394
-Hartree energ DENC = -2866.56146438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45409844
PAW double counting = 5463.12327843 -5401.59687904
entropy T*S EENTRO = 0.03132900
eigenvalues EBANDS = -559.24858187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.84527428 eV
energy without entropy = -88.87660328 energy(sigma->0) = -88.85571728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3420835E-02 (-0.8613603E-04)
number of electron 49.9999940 magnetization
augmentation part 2.0332332 magnetization
Broyden mixing:
rms(total) = 0.54602E-02 rms(broyden)= 0.54586E-02
rms(prec ) = 0.94154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6336
3.7277 2.6322 2.0020 1.1322 0.9703 1.1156 1.1156 1.0033 1.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31779394
-Hartree energ DENC = -2867.80621123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48023881
PAW double counting = 5467.60548608 -5406.07705127
entropy T*S EENTRO = 0.03136528
eigenvalues EBANDS = -558.03546793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.84869511 eV
energy without entropy = -88.88006039 energy(sigma->0) = -88.85915021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2277391E-02 (-0.6775997E-04)
number of electron 49.9999940 magnetization
augmentation part 2.0334945 magnetization
Broyden mixing:
rms(total) = 0.30780E-02 rms(broyden)= 0.30751E-02
rms(prec ) = 0.55380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7193
4.9510 2.5998 2.3056 0.9449 1.1068 1.1068 1.0499 1.0499 1.0391 1.0391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31779394
-Hartree energ DENC = -2868.11320363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47502502
PAW double counting = 5462.70984995 -5401.18066315
entropy T*S EENTRO = 0.03129169
eigenvalues EBANDS = -557.72621753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.85097251 eV
energy without entropy = -88.88226420 energy(sigma->0) = -88.86140307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1058958E-02 (-0.1304868E-04)
number of electron 49.9999940 magnetization
augmentation part 2.0333449 magnetization
Broyden mixing:
rms(total) = 0.21200E-02 rms(broyden)= 0.21193E-02
rms(prec ) = 0.37581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7850
5.5435 2.7599 2.2589 1.8541 1.1030 1.1030 0.9250 1.0385 1.0385 1.0053
1.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31779394
-Hartree energ DENC = -2868.26621419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47655838
PAW double counting = 5465.55293179 -5404.02406527
entropy T*S EENTRO = 0.03126362
eigenvalues EBANDS = -557.57545094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.85203146 eV
energy without entropy = -88.88329508 energy(sigma->0) = -88.86245267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 778
total energy-change (2. order) :-0.1107015E-02 (-0.2340312E-04)
number of electron 49.9999940 magnetization
augmentation part 2.0334091 magnetization
Broyden mixing:
rms(total) = 0.14264E-02 rms(broyden)= 0.14248E-02
rms(prec ) = 0.21858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8325
6.2020 2.9054 2.4303 2.1571 1.0732 1.0732 1.1141 1.0800 1.0800 0.9077
0.9832 0.9832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31779394
-Hartree energ DENC = -2868.32438365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47207228
PAW double counting = 5464.73651317 -5403.20777460
entropy T*S EENTRO = 0.03136078
eigenvalues EBANDS = -557.51387160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.85313848 eV
energy without entropy = -88.88449926 energy(sigma->0) = -88.86359207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3628511E-03 (-0.3828297E-05)
number of electron 49.9999940 magnetization
augmentation part 2.0334851 magnetization
Broyden mixing:
rms(total) = 0.60512E-03 rms(broyden)= 0.60442E-03
rms(prec ) = 0.10145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8840
6.7722 3.4639 2.5427 1.9840 1.5008 1.0918 1.0918 0.9717 0.9717 1.0190
0.9146 1.0838 1.0838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31779394
-Hartree energ DENC = -2868.31263380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47056900
PAW double counting = 5465.06399785 -5403.53516248
entropy T*S EENTRO = 0.03136725
eigenvalues EBANDS = -557.52458430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.85350133 eV
energy without entropy = -88.88486858 energy(sigma->0) = -88.86395708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1545738E-03 (-0.3288197E-05)
number of electron 49.9999940 magnetization
augmentation part 2.0334879 magnetization
Broyden mixing:
rms(total) = 0.70541E-03 rms(broyden)= 0.70477E-03
rms(prec ) = 0.97147E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9133
7.2238 3.8167 2.4414 2.4414 1.3668 1.3668 1.0332 1.0332 1.1167 1.1167
0.9148 0.9903 0.9619 0.9619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31779394
-Hartree energ DENC = -2868.31917983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47103035
PAW double counting = 5465.76982498 -5404.24109851
entropy T*S EENTRO = 0.03134021
eigenvalues EBANDS = -557.51851825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.85365590 eV
energy without entropy = -88.88499611 energy(sigma->0) = -88.86410264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.9323184E-04 (-0.8087487E-06)
number of electron 49.9999940 magnetization
augmentation part 2.0334412 magnetization
Broyden mixing:
rms(total) = 0.26356E-03 rms(broyden)= 0.26342E-03
rms(prec ) = 0.40140E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9340
7.5198 4.1527 2.6452 2.3149 1.8829 1.0767 1.0767 1.1545 1.1545 0.9626
0.9626 1.1048 1.1048 0.9919 0.9049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31779394
-Hartree energ DENC = -2868.30601494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47037078
PAW double counting = 5465.54247264 -5404.01381259
entropy T*S EENTRO = 0.03136288
eigenvalues EBANDS = -557.53107304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.85374913 eV
energy without entropy = -88.88511202 energy(sigma->0) = -88.86420343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3818659E-04 (-0.1175667E-05)
number of electron 49.9999940 magnetization
augmentation part 2.0333945 magnetization
Broyden mixing:
rms(total) = 0.41858E-03 rms(broyden)= 0.41824E-03
rms(prec ) = 0.53377E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9590
7.6573 4.5081 2.7065 2.4240 1.7027 1.7027 1.0517 1.0517 1.2712 1.2712
0.9708 0.9708 1.0891 1.0891 0.9228 0.9537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31779394
-Hartree energ DENC = -2868.30892447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47082489
PAW double counting = 5465.79117204 -5404.26251872
entropy T*S EENTRO = 0.03136864
eigenvalues EBANDS = -557.52865484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.85378732 eV
energy without entropy = -88.88515596 energy(sigma->0) = -88.86424353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.2001132E-04 (-0.2926159E-06)
number of electron 49.9999940 magnetization
augmentation part 2.0334142 magnetization
Broyden mixing:
rms(total) = 0.19497E-03 rms(broyden)= 0.19493E-03
rms(prec ) = 0.25669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9530
7.8097 4.7217 2.9204 2.4993 2.1634 1.6387 1.0649 1.0649 1.1066 1.1066
0.9671 0.9671 1.0789 1.0789 1.1256 0.9722 0.9145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31779394
-Hartree energ DENC = -2868.30487788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47060770
PAW double counting = 5465.57195734 -5404.04327880
entropy T*S EENTRO = 0.03136668
eigenvalues EBANDS = -557.53252750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.85380733 eV
energy without entropy = -88.88517401 energy(sigma->0) = -88.86426289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3790008E-05 (-0.2273893E-06)
number of electron 49.9999940 magnetization
augmentation part 2.0334142 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31779394
-Hartree energ DENC = -2868.30484389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47060445
PAW double counting = 5465.52621993 -5403.99751613
entropy T*S EENTRO = 0.03136060
eigenvalues EBANDS = -557.53258123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.85381112 eV
energy without entropy = -88.88517173 energy(sigma->0) = -88.86426466
--------------------------------------------------------------------------------------------------------
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 -79.6211 2 -79.3986 3 -79.4906 4 -80.2361 5 -93.2339
6 -93.1438 7 -92.9774 8 -93.0552 9 -39.8529 10 -39.8059
11 -39.5757 12 -39.5359 13 -39.2138 14 -39.2414 15 -39.5133
16 -39.1952 17 -39.5829 18 -43.7759
E-fermi : -5.5912 XC(G=0): -2.6662 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3454 2.00000
2 -23.8897 2.00000
3 -23.2778 2.00000
4 -22.9944 2.00000
5 -14.0817 2.00000
6 -13.4472 2.00000
7 -12.7593 2.00000
8 -11.5595 2.00000
9 -10.4073 2.00000
10 -9.8039 2.00000
11 -9.3241 2.00000
12 -9.1214 2.00000
13 -8.7777 2.00000
14 -8.6605 2.00000
15 -8.4041 2.00000
16 -7.9881 2.00000
17 -7.6369 2.00000
18 -7.4427 2.00000
19 -7.1571 2.00000
20 -6.9872 2.00000
21 -6.8377 2.00000
22 -6.2936 2.00001
23 -5.9809 2.01883
24 -5.8478 2.06996
25 -5.7256 1.89915
26 -1.0019 -0.00000
27 -0.1781 0.00000
28 0.2946 0.00000
29 0.5673 0.00000
30 0.6309 0.00000
31 1.0278 0.00000
32 1.3015 0.00000
33 1.3899 0.00000
34 1.5126 0.00000
35 1.6657 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3460 2.00000
2 -23.8902 2.00000
3 -23.2783 2.00000
4 -22.9950 2.00000
5 -14.0820 2.00000
6 -13.4476 2.00000
7 -12.7595 2.00000
8 -11.5599 2.00000
9 -10.4063 2.00000
10 -9.8043 2.00000
11 -9.3263 2.00000
12 -9.1223 2.00000
13 -8.7777 2.00000
14 -8.6597 2.00000
15 -8.4045 2.00000
16 -7.9888 2.00000
17 -7.6382 2.00000
18 -7.4440 2.00000
19 -7.1581 2.00000
20 -6.9884 2.00000
21 -6.8390 2.00000
22 -6.2944 2.00001
23 -5.9799 2.01913
24 -5.8444 2.07043
25 -5.7327 1.92483
26 -0.9916 -0.00000
27 -0.1673 0.00000
28 0.4559 0.00000
29 0.6105 0.00000
30 0.6651 0.00000
31 0.8257 0.00000
32 1.1203 0.00000
33 1.4255 0.00000
34 1.5052 0.00000
35 1.5894 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3459 2.00000
2 -23.8902 2.00000
3 -23.2782 2.00000
4 -22.9950 2.00000
5 -14.0798 2.00000
6 -13.4491 2.00000
7 -12.7623 2.00000
8 -11.5600 2.00000
9 -10.4015 2.00000
10 -9.8024 2.00000
11 -9.3241 2.00000
12 -9.1315 2.00000
13 -8.7759 2.00000
14 -8.6617 2.00000
15 -8.4082 2.00000
16 -7.9898 2.00000
17 -7.6382 2.00000
18 -7.4437 2.00000
19 -7.1553 2.00000
20 -6.9809 2.00000
21 -6.8355 2.00000
22 -6.2948 2.00001
23 -5.9863 2.01731
24 -5.8442 2.07045
25 -5.7235 1.89141
26 -0.9960 -0.00000
27 -0.2688 -0.00000
28 0.3394 0.00000
29 0.5630 0.00000
30 0.6545 0.00000
31 1.0052 0.00000
32 1.1845 0.00000
33 1.3798 0.00000
34 1.5177 0.00000
35 1.6094 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3460 2.00000
2 -23.8902 2.00000
3 -23.2782 2.00000
4 -22.9949 2.00000
5 -14.0820 2.00000
6 -13.4475 2.00000
7 -12.7595 2.00000
8 -11.5601 2.00000
9 -10.4071 2.00000
10 -9.8044 2.00000
11 -9.3252 2.00000
12 -9.1211 2.00000
13 -8.7789 2.00000
14 -8.6611 2.00000
15 -8.4045 2.00000
16 -7.9875 2.00000
17 -7.6387 2.00000
18 -7.4433 2.00000
19 -7.1585 2.00000
20 -6.9883 2.00000
21 -6.8373 2.00000
22 -6.2944 2.00001
23 -5.9817 2.01861
24 -5.8471 2.07006
25 -5.7283 1.90910
26 -0.9979 -0.00000
27 -0.1636 0.00000
28 0.4062 0.00000
29 0.5409 0.00000
30 0.6727 0.00000
31 0.9171 0.00000
32 1.1472 0.00000
33 1.4518 0.00000
34 1.5223 0.00000
35 1.5942 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3459 2.00000
2 -23.8902 2.00000
3 -23.2782 2.00000
4 -22.9949 2.00000
5 -14.0797 2.00000
6 -13.4492 2.00000
7 -12.7623 2.00000
8 -11.5600 2.00000
9 -10.4002 2.00000
10 -9.8024 2.00000
11 -9.3257 2.00000
12 -9.1321 2.00000
13 -8.7754 2.00000
14 -8.6603 2.00000
15 -8.4081 2.00000
16 -7.9899 2.00000
17 -7.6388 2.00000
18 -7.4441 2.00000
19 -7.1556 2.00000
20 -6.9814 2.00000
21 -6.8363 2.00000
22 -6.2949 2.00001
23 -5.9845 2.01780
24 -5.8399 2.07081
25 -5.7299 1.91517
26 -0.9925 -0.00000
27 -0.2519 0.00000
28 0.5217 0.00000
29 0.5361 0.00000
30 0.8046 0.00000
31 0.9130 0.00000
32 1.0586 0.00000
33 1.3086 0.00000
34 1.4849 0.00000
35 1.5640 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3459 2.00000
2 -23.8901 2.00000
3 -23.2781 2.00000
4 -22.9950 2.00000
5 -14.0798 2.00000
6 -13.4491 2.00000
7 -12.7622 2.00000
8 -11.5602 2.00000
9 -10.4010 2.00000
10 -9.8026 2.00000
11 -9.3245 2.00000
12 -9.1309 2.00000
13 -8.7765 2.00000
14 -8.6617 2.00000
15 -8.4080 2.00000
16 -7.9886 2.00000
17 -7.6394 2.00000
18 -7.4436 2.00000
19 -7.1561 2.00000
20 -6.9810 2.00000
21 -6.8345 2.00000
22 -6.2951 2.00001
23 -5.9863 2.01730
24 -5.8427 2.07061
25 -5.7253 1.89811
26 -0.9906 -0.00000
27 -0.2749 -0.00000
28 0.3983 0.00000
29 0.6409 0.00000
30 0.7638 0.00000
31 0.9115 0.00000
32 1.0399 0.00000
33 1.2912 0.00000
34 1.5040 0.00000
35 1.6860 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3459 2.00000
2 -23.8902 2.00000
3 -23.2783 2.00000
4 -22.9949 2.00000
5 -14.0820 2.00000
6 -13.4476 2.00000
7 -12.7595 2.00000
8 -11.5601 2.00000
9 -10.4059 2.00000
10 -9.8044 2.00000
11 -9.3269 2.00000
12 -9.1216 2.00000
13 -8.7782 2.00000
14 -8.6596 2.00000
15 -8.4044 2.00000
16 -7.9876 2.00000
17 -7.6394 2.00000
18 -7.4439 2.00000
19 -7.1586 2.00000
20 -6.9886 2.00000
21 -6.8380 2.00000
22 -6.2944 2.00001
23 -5.9796 2.01921
24 -5.8430 2.07057
25 -5.7347 1.93162
26 -0.9882 -0.00000
27 -0.1615 0.00000
28 0.5200 0.00000
29 0.5826 0.00000
30 0.7600 0.00000
31 0.8944 0.00000
32 1.2229 0.00000
33 1.2618 0.00000
34 1.4151 0.00000
35 1.5582 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3455 2.00000
2 -23.8898 2.00000
3 -23.2779 2.00000
4 -22.9946 2.00000
5 -14.0796 2.00000
6 -13.4489 2.00000
7 -12.7619 2.00000
8 -11.5598 2.00000
9 -10.3996 2.00000
10 -9.8022 2.00000
11 -9.3259 2.00000
12 -9.1312 2.00000
13 -8.7756 2.00000
14 -8.6599 2.00000
15 -8.4074 2.00000
16 -7.9884 2.00000
17 -7.6396 2.00000
18 -7.4433 2.00000
19 -7.1556 2.00000
20 -6.9811 2.00000
21 -6.8348 2.00000
22 -6.2945 2.00001
23 -5.9839 2.01798
24 -5.8379 2.07089
25 -5.7315 1.92062
26 -0.9870 -0.00000
27 -0.2579 0.00000
28 0.5255 0.00000
29 0.5613 0.00000
30 0.8606 0.00000
31 0.9803 0.00000
32 1.2285 0.00000
33 1.2991 0.00000
34 1.4525 0.00000
35 1.5674 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
13.669 -16.747 -0.043 -0.022 0.006 0.054 0.028 -0.007
-16.747 20.549 0.054 0.028 -0.007 -0.069 -0.036 0.009
-0.043 0.054 -10.235 0.011 -0.036 12.641 -0.015 0.049
-0.022 0.028 0.011 -10.237 0.061 -0.015 12.643 -0.081
0.006 -0.007 -0.036 0.061 -10.334 0.049 -0.081 12.773
0.054 -0.069 12.641 -0.015 0.049 -15.531 0.020 -0.066
0.028 -0.036 -0.015 12.643 -0.081 0.020 -15.534 0.109
-0.007 0.009 0.049 -0.081 12.773 -0.066 0.109 -15.708
total augmentation occupancy for first ion, spin component: 1
3.008 0.572 0.149 0.076 -0.020 0.060 0.031 -0.008
0.572 0.140 0.139 0.071 -0.018 0.028 0.014 -0.003
0.149 0.139 2.264 -0.021 0.069 0.279 -0.015 0.050
0.076 0.071 -0.021 2.289 -0.120 -0.015 0.285 -0.083
-0.020 -0.018 0.069 -0.120 2.459 0.050 -0.083 0.414
0.060 0.028 0.279 -0.015 0.050 0.039 -0.005 0.014
0.031 0.014 -0.015 0.285 -0.083 -0.005 0.041 -0.023
-0.008 -0.003 0.050 -0.083 0.414 0.014 -0.023 0.078
------------------------ 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 -79.80900 1131.13478 -156.01006 -89.53639 -78.04344 -616.65998
Hartree 700.96219 1507.52604 659.82167 -60.92675 -32.58739 -441.95510
E(xc) -203.16751 -202.03395 -203.33401 -0.08412 -0.02439 -0.36678
Local -1211.00883 -3179.58597 -1097.72247 151.83202 104.70265 1045.47201
n-local 14.21998 16.66381 16.29099 -0.86815 -2.76977 0.04094
augment 8.14249 5.78764 8.30005 0.16440 0.44117 0.47979
Kinetic 757.42309 699.54822 762.72495 2.85868 6.84825 10.25650
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.7045242 -13.4263729 -2.3958257 3.4396869 -1.4329211 -2.7326300
in kB -9.1396594 -21.5114304 -3.8385375 5.5109885 -2.2957938 -4.3781579
external PRESSURE = -11.4965424 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
-----------------------------------------------------------------------------------------------
-.326E+02 0.181E+03 0.628E+02 0.349E+02 -.198E+03 -.718E+02 -.224E+01 0.174E+02 0.903E+01 -.864E-04 0.169E-03 0.687E-04
-.726E+02 -.472E+02 0.134E+03 0.744E+02 0.473E+02 -.148E+03 -.267E+01 0.606E+00 0.142E+02 0.278E-03 0.731E-04 -.243E-03
0.281E+02 0.617E+02 -.139E+03 -.171E+02 -.664E+02 0.149E+03 -.109E+02 0.374E+01 -.115E+02 -.265E-03 0.281E-04 -.124E-03
0.648E+02 -.153E+03 0.233E+02 -.643E+02 0.147E+03 -.456E+02 0.743E+00 0.120E+02 0.193E+02 -.225E-04 -.384E-04 0.177E-03
0.118E+03 0.130E+03 -.108E+02 -.120E+03 -.132E+03 0.997E+01 0.226E+01 0.325E+01 0.147E+01 -.492E-04 -.440E-03 -.298E-03
-.163E+03 0.592E+02 0.266E+02 0.166E+03 -.613E+02 -.254E+02 -.372E+01 0.274E+01 -.130E+01 0.910E-04 -.208E-03 -.202E-04
0.917E+02 -.384E+02 -.154E+03 -.937E+02 0.390E+02 0.157E+03 0.872E+00 -.297E+01 0.578E-01 -.223E-03 0.591E-03 0.349E-04
-.599E+00 -.119E+03 0.493E+02 0.778E+01 0.127E+03 -.504E+02 -.625E+01 -.818E+01 0.869E+00 0.341E-04 0.256E-03 -.367E-04
0.110E+02 0.411E+02 -.274E+02 -.111E+02 -.436E+02 0.292E+02 0.917E-01 0.253E+01 -.190E+01 -.431E-04 -.342E-04 -.211E-04
0.444E+02 0.134E+02 0.275E+02 -.468E+02 -.132E+02 -.295E+02 0.245E+01 -.165E+00 0.199E+01 -.310E-04 -.304E-04 0.366E-04
-.321E+02 0.267E+02 0.333E+02 0.333E+02 -.281E+02 -.355E+02 -.142E+01 0.169E+01 0.222E+01 0.654E-04 -.290E-04 -.497E-04
-.422E+02 0.370E+01 -.302E+02 0.439E+02 -.331E+01 0.325E+02 -.184E+01 -.290E+00 -.247E+01 0.619E-04 0.175E-04 -.836E-05
0.493E+02 -.451E+00 -.179E+02 -.517E+02 0.297E+00 0.182E+02 0.286E+01 0.485E+00 -.306E+00 -.101E-04 0.121E-04 0.368E-05
-.981E+01 -.119E+02 -.480E+02 0.108E+02 0.124E+02 0.500E+02 -.131E+01 -.305E+00 -.259E+01 -.160E-04 0.361E-04 -.216E-05
0.208E+02 -.283E+02 0.228E+02 -.219E+02 0.280E+02 -.229E+02 0.173E+01 -.146E+01 0.508E+00 0.376E-04 0.346E-04 0.510E-05
-.209E+02 -.263E+02 0.336E+02 0.229E+02 0.275E+02 -.362E+02 -.155E+01 -.131E+01 0.244E+01 0.221E-04 0.327E-04 0.328E-05
-.290E+02 -.274E+02 -.238E+02 0.300E+02 0.282E+02 0.260E+02 -.132E+01 -.805E+00 -.252E+01 0.458E-05 0.156E-04 -.342E-04
-.292E+01 -.880E+02 0.652E+01 0.313E+01 0.891E+02 -.662E+01 -.950E+00 -.532E+01 0.104E+01 -.109E-04 -.975E-04 0.239E-04
-----------------------------------------------------------------------------------------------
0.232E+02 -.237E+02 -.305E+02 -.440E-13 0.426E-13 0.346E-13 -.232E+02 0.237E+02 0.305E+02 -.163E-03 0.388E-03 -.483E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68922 2.33442 4.78596 0.048878 -0.049578 -0.019240
5.55182 4.71465 3.76916 -0.894254 0.664587 0.279090
3.31478 3.75318 6.63891 0.142405 -0.882320 -0.919159
3.04476 6.32283 5.99886 1.250665 5.781617 -2.962698
3.30027 2.38802 5.65300 0.166584 1.080573 0.611875
6.01842 3.21531 4.35427 -0.409276 0.677534 -0.190696
2.75365 5.23598 7.06859 -1.038523 -2.407004 3.122676
5.11309 6.38091 3.88980 0.929314 0.105574 -0.229911
3.24959 1.18878 6.53324 -0.027164 0.015311 -0.027969
2.14208 2.45945 4.71851 -0.010034 -0.033292 0.029048
6.70197 2.41830 3.28250 -0.140278 0.308423 0.087365
6.91185 3.36559 5.55107 -0.134510 0.104054 -0.160453
1.25006 5.01375 7.22787 0.453063 0.332690 -0.018224
3.43684 5.44638 8.42261 -0.318868 0.214158 -0.542149
3.79416 7.31395 3.63072 0.695202 -1.669645 0.477133
5.85002 6.97717 2.75831 0.388605 -0.048957 -0.185908
5.74647 6.81531 5.19589 -0.355025 0.001295 -0.281014
3.23182 7.38119 5.83133 -0.746785 -4.195020 0.930233
-----------------------------------------------------------------------------------
total drift: 0.014580 -0.014710 -0.001010
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.8538111228 eV
energy without entropy= -88.8851717277 energy(sigma->0) = -88.86426466
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.972 0.005 4.213
2 1.231 2.931 0.004 4.166
3 1.235 2.960 0.004 4.199
4 1.232 2.962 0.006 4.200
5 0.670 0.939 0.291 1.900
6 0.667 0.926 0.286 1.879
7 0.670 0.978 0.351 1.999
8 0.673 0.898 0.170 1.741
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.150 0.001 0.000 0.151
12 0.150 0.001 0.000 0.151
13 0.148 0.001 0.000 0.149
14 0.148 0.001 0.000 0.148
15 0.136 0.000 0.000 0.136
16 0.154 0.001 0.000 0.155
17 0.148 0.001 0.000 0.148
18 0.118 0.003 0.000 0.121
--------------------------------------------------
tot 9.07 15.57 1.12 25.76
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 163.721
User time (sec): 162.845
System time (sec): 0.876
Elapsed time (sec): 163.921
Maximum memory used (kb): 887944.
Average memory used (kb): N/A
Minor page faults: 157380
Major page faults: 0
Voluntary context switches: 2893