./iterations/neb0_image03_iter281_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 2024.09.30 09:37:17
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 0.458 0.264 0.484- 6 1.64 5 1.64
2 0.544 0.492 0.371- 6 1.64 8 1.65
3 0.304 0.361 0.685- 5 1.63 7 1.65
4 0.297 0.629 0.629- 18 0.98 7 1.66
5 0.324 0.241 0.576- 9 1.48 10 1.49 3 1.63 1 1.64
6 0.589 0.347 0.431- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.251 0.509 0.734- 14 1.48 13 1.49 3 1.65 4 1.66
8 0.566 0.656 0.369- 15 1.49 17 1.49 16 1.50 2 1.65
9 0.342 0.114 0.650- 5 1.48
10 0.207 0.237 0.485- 5 1.49
11 0.649 0.269 0.321- 6 1.48
12 0.684 0.366 0.544- 6 1.49
13 0.103 0.500 0.751- 7 1.49
14 0.318 0.545 0.860- 7 1.48
15 0.431 0.719 0.356- 8 1.49
16 0.649 0.694 0.250- 8 1.50
17 0.630 0.702 0.496- 8 1.49
18 0.264 0.628 0.537- 4 0.98
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)
0.457784950 0.264201970 0.483858390
0.543530760 0.492424580 0.371484420
0.304428820 0.360839800 0.685149460
0.297154440 0.628711610 0.629067800
0.324427390 0.241024250 0.576206650
0.588654800 0.347037420 0.431376020
0.250819790 0.508562930 0.734038240
0.565563490 0.656137040 0.369127410
0.341915400 0.113688430 0.650438530
0.206869790 0.236604730 0.485141910
0.649105350 0.269168760 0.320660610
0.683740490 0.366171340 0.544378280
0.103178530 0.500202190 0.750741730
0.318267990 0.545224150 0.860242630
0.431476460 0.719085360 0.355798140
0.648996660 0.693835310 0.250294010
0.630432980 0.701597230 0.495701780
0.263737990 0.628000910 0.537351580
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)
0.45778495 0.26420197 0.48385839
0.54353076 0.49242458 0.37148442
0.30442882 0.36083980 0.68514946
0.29715444 0.62871161 0.62906780
0.32442739 0.24102425 0.57620665
0.58865480 0.34703742 0.43137602
0.25081979 0.50856293 0.73403824
0.56556349 0.65613704 0.36912741
0.34191540 0.11368843 0.65043853
0.20686979 0.23660473 0.48514191
0.64910535 0.26916876 0.32066061
0.68374049 0.36617134 0.54437828
0.10317853 0.50020219 0.75074173
0.31826799 0.54522415 0.86024263
0.43147646 0.71908536 0.35579814
0.64899666 0.69383531 0.25029401
0.63043298 0.70159723 0.49570178
0.26373799 0.62800091 0.53735158
position of ions in cartesian coordinates (Angst):
4.57784950 2.64201970 4.83858390
5.43530760 4.92424580 3.71484420
3.04428820 3.60839800 6.85149460
2.97154440 6.28711610 6.29067800
3.24427390 2.41024250 5.76206650
5.88654800 3.47037420 4.31376020
2.50819790 5.08562930 7.34038240
5.65563490 6.56137040 3.69127410
3.41915400 1.13688430 6.50438530
2.06869790 2.36604730 4.85141910
6.49105350 2.69168760 3.20660610
6.83740490 3.66171340 5.44378280
1.03178530 5.00202190 7.50741730
3.18267990 5.45224150 8.60242630
4.31476460 7.19085360 3.55798140
6.48996660 6.93835310 2.50294010
6.30432980 7.01597230 4.95701780
2.63737990 6.28000910 5.37351580
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1343
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3632370E+03 (-0.1432378E+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 = 842.78510901
-Hartree energ DENC = -2637.26892602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79298124
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00089438
eigenvalues EBANDS = -274.79610511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.23698274 eV
energy without entropy = 363.23787711 energy(sigma->0) = 363.23728086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3624028E+03 (-0.3501565E+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 = 842.78510901
-Hartree energ DENC = -2637.26892602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79298124
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145152
eigenvalues EBANDS = -637.20124954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.83418421 eV
energy without entropy = 0.83273269 energy(sigma->0) = 0.83370037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9681067E+02 (-0.9650608E+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 = 842.78510901
-Hartree energ DENC = -2637.26892602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79298124
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02208450
eigenvalues EBANDS = -734.03255336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.97648664 eV
energy without entropy = -95.99857113 energy(sigma->0) = -95.98384814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4339154E+01 (-0.4329129E+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 = 842.78510901
-Hartree energ DENC = -2637.26892602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79298124
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02726611
eigenvalues EBANDS = -738.37688886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31564053 eV
energy without entropy = -100.34290664 energy(sigma->0) = -100.32472923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8492673E-01 (-0.8490519E-01)
number of electron 49.9999959 magnetization
augmentation part 2.6766455 magnetization
Broyden mixing:
rms(total) = 0.22286E+01 rms(broyden)= 0.22276E+01
rms(prec ) = 0.27410E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.78510901
-Hartree energ DENC = -2637.26892602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79298124
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02697793
eigenvalues EBANDS = -738.46152742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.40056727 eV
energy without entropy = -100.42754519 energy(sigma->0) = -100.40955991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8683901E+01 (-0.3129897E+01)
number of electron 49.9999965 magnetization
augmentation part 2.1128295 magnetization
Broyden mixing:
rms(total) = 0.11729E+01 rms(broyden)= 0.11725E+01
rms(prec ) = 0.13074E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1660
1.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.78510901
-Hartree energ DENC = -2740.90905853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57962928
PAW double counting = 3111.09270860 -3049.51769445
entropy T*S EENTRO = 0.02605591
eigenvalues EBANDS = -631.40856698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71666597 eV
energy without entropy = -91.74272189 energy(sigma->0) = -91.72535128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8414850E+00 (-0.1801024E+00)
number of electron 49.9999967 magnetization
augmentation part 2.0263993 magnetization
Broyden mixing:
rms(total) = 0.48513E+00 rms(broyden)= 0.48507E+00
rms(prec ) = 0.59280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2613
1.1320 1.3907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.78510901
-Hartree energ DENC = -2767.21120898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67933799
PAW double counting = 4741.01667625 -4679.55456967
entropy T*S EENTRO = 0.02541892
eigenvalues EBANDS = -606.25109567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87518097 eV
energy without entropy = -90.90059989 energy(sigma->0) = -90.88365394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3920330E+00 (-0.5608370E-01)
number of electron 49.9999966 magnetization
augmentation part 2.0480429 magnetization
Broyden mixing:
rms(total) = 0.16959E+00 rms(broyden)= 0.16957E+00
rms(prec ) = 0.23161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
2.1992 1.1008 1.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.78510901
-Hartree energ DENC = -2782.55019466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94190290
PAW double counting = 5463.01634743 -5401.55977121
entropy T*S EENTRO = 0.02478583
eigenvalues EBANDS = -591.77647850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48314802 eV
energy without entropy = -90.50793384 energy(sigma->0) = -90.49140996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8985272E-01 (-0.1368444E-01)
number of electron 49.9999966 magnetization
augmentation part 2.0517335 magnetization
Broyden mixing:
rms(total) = 0.44138E-01 rms(broyden)= 0.44116E-01
rms(prec ) = 0.88190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4994
2.3446 1.1103 1.1103 1.4324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.78510901
-Hartree energ DENC = -2798.59500194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97336018
PAW double counting = 5772.25008860 -5710.84807611
entropy T*S EENTRO = 0.02461032
eigenvalues EBANDS = -576.61853653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39329529 eV
energy without entropy = -90.41790561 energy(sigma->0) = -90.40149873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6154823E-02 (-0.4570316E-02)
number of electron 49.9999966 magnetization
augmentation part 2.0412425 magnetization
Broyden mixing:
rms(total) = 0.33228E-01 rms(broyden)= 0.33211E-01
rms(prec ) = 0.58200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4777
2.1429 2.1429 0.8943 1.1041 1.1041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.78510901
-Hartree energ DENC = -2806.80623571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32316353
PAW double counting = 5804.49578270 -5743.10701230
entropy T*S EENTRO = 0.02430721
eigenvalues EBANDS = -568.73740609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38714047 eV
energy without entropy = -90.41144768 energy(sigma->0) = -90.39524287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3565548E-02 (-0.6133238E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0437391 magnetization
Broyden mixing:
rms(total) = 0.12676E-01 rms(broyden)= 0.12672E-01
rms(prec ) = 0.35021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5257
2.6345 2.1527 1.0372 1.0372 1.1462 1.1462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.78510901
-Hartree energ DENC = -2807.84807315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28304420
PAW double counting = 5758.25368892 -5696.83381924
entropy T*S EENTRO = 0.02438235
eigenvalues EBANDS = -567.69018930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39070602 eV
energy without entropy = -90.41508836 energy(sigma->0) = -90.39883347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3727108E-02 (-0.6531488E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0468151 magnetization
Broyden mixing:
rms(total) = 0.12542E-01 rms(broyden)= 0.12535E-01
rms(prec ) = 0.24118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5536
2.7222 2.7222 1.1695 1.1695 0.9883 1.0517 1.0517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.78510901
-Hartree energ DENC = -2810.77089909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36748978
PAW double counting = 5755.15558001 -5693.72212888
entropy T*S EENTRO = 0.02430137
eigenvalues EBANDS = -564.86903652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39443312 eV
energy without entropy = -90.41873450 energy(sigma->0) = -90.40253358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 831
total energy-change (2. order) :-0.4127310E-02 (-0.1716165E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0455181 magnetization
Broyden mixing:
rms(total) = 0.82420E-02 rms(broyden)= 0.82399E-02
rms(prec ) = 0.14725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6673
3.5531 2.4800 2.1496 0.9301 1.0767 1.0767 1.0360 1.0360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.78510901
-Hartree energ DENC = -2812.09835917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36649244
PAW double counting = 5735.81151366 -5674.37260165
entropy T*S EENTRO = 0.02420747
eigenvalues EBANDS = -563.55007338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39856043 eV
energy without entropy = -90.42276791 energy(sigma->0) = -90.40662959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3174349E-02 (-0.1074885E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0443889 magnetization
Broyden mixing:
rms(total) = 0.56705E-02 rms(broyden)= 0.56691E-02
rms(prec ) = 0.89075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7445
4.4757 2.4856 2.4856 1.1647 1.1647 1.0630 0.8941 0.9836 0.9836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.78510901
-Hartree energ DENC = -2813.43270537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40665612
PAW double counting = 5750.15017817 -5688.71210314
entropy T*S EENTRO = 0.02414166
eigenvalues EBANDS = -562.25816242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40173478 eV
energy without entropy = -90.42587644 energy(sigma->0) = -90.40978200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2258969E-02 (-0.4045822E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0441894 magnetization
Broyden mixing:
rms(total) = 0.29808E-02 rms(broyden)= 0.29798E-02
rms(prec ) = 0.49944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8553
5.6123 2.6585 2.3192 1.7877 1.0254 1.0254 1.1167 1.1167 0.9453 0.9453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.78510901
-Hartree energ DENC = -2813.82870595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41040055
PAW double counting = 5748.38697033 -5686.95039695
entropy T*S EENTRO = 0.02414789
eigenvalues EBANDS = -561.86666983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40399375 eV
energy without entropy = -90.42814164 energy(sigma->0) = -90.41204305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1358299E-02 (-0.3553765E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0454844 magnetization
Broyden mixing:
rms(total) = 0.25463E-02 rms(broyden)= 0.25443E-02
rms(prec ) = 0.36884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8626
5.8252 2.8939 2.6113 1.0330 1.0330 1.4463 1.4463 1.1613 1.1613 0.9752
0.9015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.78510901
-Hartree energ DENC = -2813.68125012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39276030
PAW double counting = 5743.58357092 -5682.14406714
entropy T*S EENTRO = 0.02415479
eigenvalues EBANDS = -562.00078102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40535205 eV
energy without entropy = -90.42950685 energy(sigma->0) = -90.41340365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.6615307E-03 (-0.9213444E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0451093 magnetization
Broyden mixing:
rms(total) = 0.12464E-02 rms(broyden)= 0.12460E-02
rms(prec ) = 0.17551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9420
6.5036 3.1711 2.4428 2.4428 1.5207 1.0398 1.0398 1.1296 1.1296 1.0832
0.8676 0.9335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.78510901
-Hartree energ DENC = -2813.79539184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39712337
PAW double counting = 5747.69865492 -5686.26049656
entropy T*S EENTRO = 0.02413729
eigenvalues EBANDS = -561.89030095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40601358 eV
energy without entropy = -90.43015087 energy(sigma->0) = -90.41405934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3515676E-03 (-0.8774998E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0448613 magnetization
Broyden mixing:
rms(total) = 0.11294E-02 rms(broyden)= 0.11286E-02
rms(prec ) = 0.14536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9298
6.9321 3.6750 2.4597 2.3314 1.5216 1.0403 1.0403 0.9294 0.9294 1.0699
1.0699 1.0439 1.0439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.78510901
-Hartree energ DENC = -2813.74273843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39338328
PAW double counting = 5747.92585669 -5686.48763023
entropy T*S EENTRO = 0.02411472
eigenvalues EBANDS = -561.93961138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40636515 eV
energy without entropy = -90.43047987 energy(sigma->0) = -90.41440339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.5434019E-04 (-0.4767666E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0448921 magnetization
Broyden mixing:
rms(total) = 0.66179E-03 rms(broyden)= 0.66175E-03
rms(prec ) = 0.88020E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9560
7.2147 3.8573 2.5202 2.2185 1.4873 1.4873 1.0485 1.0485 1.4002 1.1306
1.1306 1.0396 0.9004 0.9004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.78510901
-Hartree energ DENC = -2813.73456513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39299746
PAW double counting = 5747.56880633 -5686.13048077
entropy T*S EENTRO = 0.02411933
eigenvalues EBANDS = -561.94755690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40641949 eV
energy without entropy = -90.43053881 energy(sigma->0) = -90.41445926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 537
total energy-change (2. order) :-0.7318322E-04 (-0.3199713E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0451309 magnetization
Broyden mixing:
rms(total) = 0.72475E-03 rms(broyden)= 0.72386E-03
rms(prec ) = 0.92790E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9470
7.4429 4.1680 2.5788 2.3894 1.7239 1.7239 1.0791 1.0791 1.0262 1.0262
1.1158 1.1158 0.9443 0.9443 0.8479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.78510901
-Hartree energ DENC = -2813.71363844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39209585
PAW double counting = 5746.69643426 -5685.25777998
entropy T*S EENTRO = 0.02412849
eigenvalues EBANDS = -561.96799306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40649267 eV
energy without entropy = -90.43062116 energy(sigma->0) = -90.41453550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1841221E-04 (-0.3841864E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0450844 magnetization
Broyden mixing:
rms(total) = 0.36750E-03 rms(broyden)= 0.36746E-03
rms(prec ) = 0.47067E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9679
7.6965 4.6654 2.7683 2.4417 1.9054 1.5860 1.2113 1.2113 1.0361 1.0361
1.1178 1.1178 0.9704 0.9704 0.8756 0.8756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.78510901
-Hartree energ DENC = -2813.72455804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39282098
PAW double counting = 5747.09167106 -5685.65332391
entropy T*S EENTRO = 0.02412202
eigenvalues EBANDS = -561.95750339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40651108 eV
energy without entropy = -90.43063310 energy(sigma->0) = -90.41455176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.1104163E-04 (-0.6579670E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0449702 magnetization
Broyden mixing:
rms(total) = 0.18288E-03 rms(broyden)= 0.18221E-03
rms(prec ) = 0.23398E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9255
7.7252 4.8025 2.8647 2.4169 1.8742 1.5871 1.0527 1.0527 1.0316 1.0316
1.1552 1.1552 1.1122 1.1122 0.9404 0.9096 0.9096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.78510901
-Hartree energ DENC = -2813.72876545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39308910
PAW double counting = 5747.29873155 -5685.86049046
entropy T*S EENTRO = 0.02411843
eigenvalues EBANDS = -561.95346550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40652213 eV
energy without entropy = -90.43064056 energy(sigma->0) = -90.41456160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3772605E-05 (-0.8192782E-07)
number of electron 49.9999966 magnetization
augmentation part 2.0449702 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.78510901
-Hartree energ DENC = -2813.72453964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39283950
PAW double counting = 5747.16123076 -5685.72286363
entropy T*S EENTRO = 0.02412088
eigenvalues EBANDS = -561.95757398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40652590 eV
energy without entropy = -90.43064678 energy(sigma->0) = -90.41456619
--------------------------------------------------------------------------------------------------------
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 -79.6928 2 -79.6348 3 -79.6680 4 -79.5967 5 -93.1055
6 -93.0619 7 -92.9647 8 -92.7563 9 -39.6540 10 -39.6848
11 -39.5821 12 -39.6344 13 -39.5607 14 -39.5918 15 -39.7512
16 -39.6589 17 -39.6783 18 -43.8686
E-fermi : -5.7727 XC(G=0): -2.6721 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1820 2.00000
2 -23.9555 2.00000
3 -23.6295 2.00000
4 -23.3298 2.00000
5 -14.1436 2.00000
6 -13.3998 2.00000
7 -12.5676 2.00000
8 -11.6158 2.00000
9 -10.4715 2.00000
10 -9.7747 2.00000
11 -9.4625 2.00000
12 -9.1284 2.00000
13 -8.9895 2.00000
14 -8.7214 2.00000
15 -8.3409 2.00000
16 -8.0854 2.00000
17 -7.9053 2.00000
18 -7.6953 2.00000
19 -7.2173 2.00000
20 -6.8389 2.00000
21 -6.6670 2.00000
22 -6.4504 2.00002
23 -6.4037 2.00008
24 -6.0705 2.05627
25 -5.9181 1.93795
26 -0.1305 0.00000
27 0.1660 0.00000
28 0.5937 0.00000
29 0.6553 0.00000
30 0.6953 0.00000
31 1.0811 0.00000
32 1.4900 0.00000
33 1.5894 0.00000
34 1.6380 0.00000
35 1.6851 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1826 2.00000
2 -23.9559 2.00000
3 -23.6302 2.00000
4 -23.3302 2.00000
5 -14.1438 2.00000
6 -13.4001 2.00000
7 -12.5680 2.00000
8 -11.6163 2.00000
9 -10.4705 2.00000
10 -9.7755 2.00000
11 -9.4648 2.00000
12 -9.1277 2.00000
13 -8.9895 2.00000
14 -8.7223 2.00000
15 -8.3415 2.00000
16 -8.0857 2.00000
17 -7.9062 2.00000
18 -7.6956 2.00000
19 -7.2182 2.00000
20 -6.8401 2.00000
21 -6.6683 2.00000
22 -6.4517 2.00002
23 -6.4063 2.00007
24 -6.0638 2.05916
25 -5.9253 1.95996
26 -0.0107 0.00000
27 0.2653 0.00000
28 0.5234 0.00000
29 0.6318 0.00000
30 0.7598 0.00000
31 0.9281 0.00000
32 1.1838 0.00000
33 1.4877 0.00000
34 1.6623 0.00000
35 1.8194 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1825 2.00000
2 -23.9560 2.00000
3 -23.6302 2.00000
4 -23.3302 2.00000
5 -14.1436 2.00000
6 -13.4001 2.00000
7 -12.5686 2.00000
8 -11.6161 2.00000
9 -10.4693 2.00000
10 -9.7773 2.00000
11 -9.4652 2.00000
12 -9.1285 2.00000
13 -8.9881 2.00000
14 -8.7189 2.00000
15 -8.3420 2.00000
16 -8.0911 2.00000
17 -7.9078 2.00000
18 -7.6972 2.00000
19 -7.2180 2.00000
20 -6.8366 2.00000
21 -6.6675 2.00000
22 -6.4522 2.00002
23 -6.4028 2.00008
24 -6.0712 2.05595
25 -5.9142 1.92498
26 -0.1118 0.00000
27 0.2648 0.00000
28 0.5225 0.00000
29 0.6280 0.00000
30 0.8798 0.00000
31 1.0169 0.00000
32 1.1324 0.00000
33 1.5731 0.00000
34 1.5896 0.00000
35 1.7068 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1826 2.00000
2 -23.9561 2.00000
3 -23.6301 2.00000
4 -23.3302 2.00000
5 -14.1439 2.00000
6 -13.4000 2.00000
7 -12.5682 2.00000
8 -11.6162 2.00000
9 -10.4717 2.00000
10 -9.7751 2.00000
11 -9.4632 2.00000
12 -9.1300 2.00000
13 -8.9890 2.00000
14 -8.7221 2.00000
15 -8.3395 2.00000
16 -8.0869 2.00000
17 -7.9057 2.00000
18 -7.6970 2.00000
19 -7.2187 2.00000
20 -6.8379 2.00000
21 -6.6681 2.00000
22 -6.4511 2.00002
23 -6.4048 2.00007
24 -6.0716 2.05580
25 -5.9188 1.94016
26 -0.1197 0.00000
27 0.2111 0.00000
28 0.5301 0.00000
29 0.6451 0.00000
30 0.8589 0.00000
31 1.0972 0.00000
32 1.3010 0.00000
33 1.4491 0.00000
34 1.5585 0.00000
35 1.6931 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1826 2.00000
2 -23.9560 2.00000
3 -23.6301 2.00000
4 -23.3302 2.00000
5 -14.1436 2.00000
6 -13.4001 2.00000
7 -12.5686 2.00000
8 -11.6162 2.00000
9 -10.4680 2.00000
10 -9.7776 2.00000
11 -9.4670 2.00000
12 -9.1272 2.00000
13 -8.9874 2.00000
14 -8.7195 2.00000
15 -8.3421 2.00000
16 -8.0909 2.00000
17 -7.9080 2.00000
18 -7.6966 2.00000
19 -7.2183 2.00000
20 -6.8371 2.00000
21 -6.6676 2.00000
22 -6.4525 2.00002
23 -6.4050 2.00007
24 -6.0637 2.05919
25 -5.9207 1.94628
26 0.0076 0.00000
27 0.3228 0.00000
28 0.5071 0.00000
29 0.6785 0.00000
30 0.8001 0.00000
31 1.0315 0.00000
32 1.1715 0.00000
33 1.2661 0.00000
34 1.4499 0.00000
35 1.6572 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1826 2.00000
2 -23.9560 2.00000
3 -23.6300 2.00000
4 -23.3302 2.00000
5 -14.1437 2.00000
6 -13.3999 2.00000
7 -12.5688 2.00000
8 -11.6159 2.00000
9 -10.4691 2.00000
10 -9.7773 2.00000
11 -9.4653 2.00000
12 -9.1296 2.00000
13 -8.9870 2.00000
14 -8.7192 2.00000
15 -8.3401 2.00000
16 -8.0921 2.00000
17 -7.9077 2.00000
18 -7.6985 2.00000
19 -7.2186 2.00000
20 -6.8351 2.00000
21 -6.6674 2.00000
22 -6.4521 2.00002
23 -6.4032 2.00008
24 -6.0716 2.05578
25 -5.9142 1.92494
26 -0.1180 0.00000
27 0.2691 0.00000
28 0.6376 0.00000
29 0.6601 0.00000
30 0.8566 0.00000
31 0.9804 0.00000
32 1.2721 0.00000
33 1.4143 0.00000
34 1.5062 0.00000
35 1.6787 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1825 2.00000
2 -23.9559 2.00000
3 -23.6302 2.00000
4 -23.3303 2.00000
5 -14.1440 2.00000
6 -13.4000 2.00000
7 -12.5682 2.00000
8 -11.6162 2.00000
9 -10.4703 2.00000
10 -9.7754 2.00000
11 -9.4649 2.00000
12 -9.1286 2.00000
13 -8.9885 2.00000
14 -8.7227 2.00000
15 -8.3398 2.00000
16 -8.0868 2.00000
17 -7.9059 2.00000
18 -7.6964 2.00000
19 -7.2191 2.00000
20 -6.8385 2.00000
21 -6.6684 2.00000
22 -6.4517 2.00002
23 -6.4068 2.00007
24 -6.0638 2.05917
25 -5.9252 1.95978
26 -0.0216 0.00000
27 0.2622 0.00000
28 0.6231 0.00000
29 0.6610 0.00000
30 0.8044 0.00000
31 1.0585 0.00000
32 1.2084 0.00000
33 1.2981 0.00000
34 1.4715 0.00000
35 1.6881 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1821 2.00000
2 -23.9556 2.00000
3 -23.6297 2.00000
4 -23.3299 2.00000
5 -14.1435 2.00000
6 -13.3997 2.00000
7 -12.5686 2.00000
8 -11.6156 2.00000
9 -10.4676 2.00000
10 -9.7772 2.00000
11 -9.4668 2.00000
12 -9.1279 2.00000
13 -8.9861 2.00000
14 -8.7195 2.00000
15 -8.3399 2.00000
16 -8.0914 2.00000
17 -7.9075 2.00000
18 -7.6973 2.00000
19 -7.2183 2.00000
20 -6.8353 2.00000
21 -6.6670 2.00000
22 -6.4520 2.00002
23 -6.4050 2.00007
24 -6.0631 2.05943
25 -5.9201 1.94446
26 -0.0064 0.00000
27 0.2990 0.00000
28 0.5591 0.00000
29 0.7444 0.00000
30 0.8918 0.00000
31 1.0973 0.00000
32 1.1846 0.00000
33 1.3112 0.00000
34 1.4068 0.00000
35 1.6650 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
13.683 -16.765 -0.030 -0.019 0.001 0.037 0.024 -0.001
-16.765 20.572 0.038 0.025 -0.001 -0.048 -0.031 0.001
-0.030 0.038 -10.246 0.022 -0.047 12.656 -0.030 0.063
-0.019 0.025 0.022 -10.257 0.066 -0.030 12.670 -0.088
0.001 -0.001 -0.047 0.066 -10.339 0.063 -0.088 12.781
0.037 -0.048 12.656 -0.030 0.063 -15.552 0.040 -0.085
0.024 -0.031 -0.030 12.670 -0.088 0.040 -15.571 0.118
-0.001 0.001 0.063 -0.088 12.781 -0.085 0.118 -15.719
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.103 0.065 -0.003 0.041 0.027 -0.001
0.582 0.140 0.095 0.062 -0.003 0.018 0.012 -0.000
0.103 0.095 2.275 -0.044 0.098 0.280 -0.030 0.065
0.065 0.062 -0.044 2.305 -0.135 -0.030 0.296 -0.091
-0.003 -0.003 0.098 -0.135 2.462 0.065 -0.091 0.407
0.041 0.018 0.280 -0.030 0.065 0.039 -0.009 0.019
0.027 0.012 -0.030 0.296 -0.091 -0.009 0.044 -0.025
-0.001 -0.000 0.065 -0.091 0.407 0.019 -0.025 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -51.27128 894.35513 -0.30087 35.66935 -90.36836 -598.78679
Hartree 721.70768 1351.61256 740.40259 9.40920 -49.41232 -443.73265
E(xc) -204.40301 -203.60415 -204.15803 0.08724 -0.09985 -0.24479
Local -1261.54618 -2806.83629 -1313.91370 -41.67060 135.64743 1036.86757
n-local 16.33305 15.66138 17.22610 0.12321 -0.19433 0.25688
augment 8.01494 7.06217 6.77580 -0.17922 0.20012 -0.02202
Kinetic 760.71200 731.48838 743.06124 -3.69402 4.47152 5.91907
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9197486 -2.7277630 -3.3738186 -0.2548354 0.2442014 0.2572719
in kB -4.6779551 -4.3703601 -5.4054557 -0.4082915 0.3912540 0.4121951
external PRESSURE = -4.8179236 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
-----------------------------------------------------------------------------------------------
-.300E+02 0.155E+03 0.608E+02 0.303E+02 -.167E+03 -.688E+02 -.336E+00 0.121E+02 0.796E+01 -.102E-03 -.482E-03 -.242E-03
-.272E+02 -.445E+02 0.125E+03 0.140E+02 0.412E+02 -.137E+03 0.133E+02 0.341E+01 0.117E+02 -.400E-03 -.355E-04 -.371E-03
0.434E+02 0.712E+02 -.141E+03 -.368E+02 -.758E+02 0.153E+03 -.657E+01 0.470E+01 -.125E+02 -.290E-03 -.164E-03 0.969E-04
0.147E+02 -.184E+03 -.212E+02 0.848E+01 0.208E+03 0.390E+02 -.234E+02 -.238E+02 -.179E+02 -.358E-03 0.796E-04 -.845E-04
0.944E+02 0.146E+03 0.135E+01 -.968E+02 -.148E+03 -.149E+01 0.247E+01 0.257E+01 0.778E-01 -.107E-04 -.257E-04 0.175E-04
-.156E+03 0.674E+02 0.249E+02 0.159E+03 -.683E+02 -.250E+02 -.381E+01 0.870E+00 0.495E-01 -.196E-03 0.363E-04 -.147E-03
0.930E+02 -.419E+02 -.138E+03 -.947E+02 0.435E+02 0.140E+03 0.179E+01 -.149E+01 -.271E+01 -.148E-03 -.275E-03 0.802E-04
-.470E+02 -.142E+03 0.412E+02 0.473E+02 0.145E+03 -.409E+02 -.321E+00 -.333E+01 -.300E+00 -.168E-03 -.195E-03 -.532E-04
0.294E+01 0.448E+02 -.231E+02 -.256E+01 -.476E+02 0.247E+02 -.386E+00 0.276E+01 -.161E+01 -.564E-04 -.705E-04 -.253E-05
0.433E+02 0.171E+02 0.273E+02 -.459E+02 -.172E+02 -.293E+02 0.249E+01 0.107E+00 0.194E+01 -.477E-04 -.334E-04 -.307E-05
-.301E+02 0.283E+02 0.352E+02 0.314E+02 -.301E+02 -.376E+02 -.130E+01 0.168E+01 0.241E+01 0.223E-04 -.622E-04 -.643E-05
-.429E+02 0.293E+01 -.290E+02 0.449E+02 -.251E+01 0.315E+02 -.201E+01 -.392E+00 -.239E+01 0.471E-04 -.233E-04 -.482E-05
0.479E+02 -.297E+01 -.175E+02 -.511E+02 0.282E+01 0.178E+02 0.312E+01 0.177E+00 -.385E+00 -.405E-04 -.177E-04 0.148E-04
-.974E+01 -.143E+02 -.469E+02 0.113E+02 0.151E+02 0.498E+02 -.150E+01 -.829E+00 -.278E+01 -.278E-04 0.155E-04 0.468E-04
0.245E+02 -.302E+02 0.164E+02 -.274E+02 0.316E+02 -.167E+02 0.279E+01 -.134E+01 0.289E+00 -.392E-04 0.488E-04 0.487E-05
-.244E+02 -.205E+02 0.321E+02 0.261E+02 0.212E+02 -.344E+02 -.169E+01 -.773E+00 0.244E+01 -.206E-05 0.387E-04 -.225E-04
-.258E+02 -.260E+02 -.243E+02 0.272E+02 0.270E+02 0.269E+02 -.132E+01 -.948E+00 -.265E+01 -.274E-04 0.404E-04 -.615E-05
0.426E+02 -.208E+02 0.846E+02 -.452E+02 0.209E+02 -.920E+02 0.263E+01 -.165E+00 0.768E+01 -.913E-04 0.226E-04 -.182E-03
-----------------------------------------------------------------------------------------------
0.141E+02 0.474E+01 0.862E+01 -.284E-13 0.355E-14 -.284E-13 -.141E+02 -.472E+01 -.861E+01 -.194E-02 -.110E-02 -.864E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57785 2.64202 4.83858 -0.052497 -0.031765 0.022203
5.43531 4.92425 3.71484 0.010357 0.152327 -0.029337
3.04429 3.60840 6.85149 -0.015665 0.108730 0.139172
2.97154 6.28712 6.29068 -0.153478 -0.127310 -0.164384
3.24427 2.41024 5.76207 0.079416 -0.070547 -0.057023
5.88655 3.47037 4.31376 0.018224 -0.031641 -0.052235
2.50820 5.08563 7.34038 0.140596 0.136189 -0.186484
5.65563 6.56137 3.69127 0.027644 -0.099213 -0.026246
3.41915 1.13688 6.50439 -0.010367 -0.030797 0.015296
2.06870 2.36605 4.85142 -0.054620 -0.013633 -0.041260
6.49105 2.69169 3.20661 0.033543 -0.069652 -0.017383
6.83740 3.66171 5.44378 0.021340 0.021723 0.038361
1.03179 5.00202 7.50742 -0.051006 0.021402 -0.083809
3.18268 5.45224 8.60243 0.048339 -0.028689 0.097790
4.31476 7.19085 3.55798 -0.069101 0.066172 -0.011549
6.48997 6.93835 2.50294 -0.045017 -0.033362 0.130517
6.30433 7.01597 4.95702 0.030663 0.016451 -0.053481
2.63738 6.28001 5.37352 0.041626 0.013617 0.279853
-----------------------------------------------------------------------------------
total drift: -0.014050 0.016633 0.014768
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4065258987 eV
energy without entropy= -90.4306467824 energy(sigma->0) = -90.41456619
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.983 0.004 4.221
2 1.234 2.976 0.005 4.214
3 1.234 2.982 0.004 4.220
4 1.246 2.938 0.010 4.194
5 0.670 0.961 0.315 1.946
6 0.670 0.963 0.314 1.947
7 0.675 0.958 0.297 1.930
8 0.687 0.974 0.201 1.863
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 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.152
16 0.150 0.001 0.000 0.150
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.801
User time (sec): 160.909
System time (sec): 0.892
Elapsed time (sec): 162.038
Maximum memory used (kb): 888628.
Average memory used (kb): N/A
Minor page faults: 152403
Major page faults: 0
Voluntary context switches: 4751