./iterations/neb0_image03_iter80_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 00:12:27
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.233 0.482- 5 1.64 6 1.65
2 0.527 0.479 0.387- 6 1.64 8 1.65
3 0.326 0.368 0.671- 7 1.63 5 1.64
4 0.317 0.616 0.585- 18 0.96 7 1.66
5 0.330 0.237 0.573- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.589 0.334 0.434- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.272 0.517 0.710- 13 1.48 14 1.48 3 1.63 4 1.66
8 0.532 0.644 0.386- 16 1.48 17 1.49 15 1.49 2 1.65
9 0.328 0.116 0.659- 5 1.49
10 0.214 0.239 0.480- 5 1.49
11 0.657 0.269 0.317- 6 1.49
12 0.683 0.353 0.549- 6 1.50
13 0.124 0.514 0.722- 7 1.48
14 0.336 0.559 0.837- 7 1.48
15 0.395 0.698 0.366- 8 1.49
16 0.615 0.688 0.272- 8 1.48
17 0.594 0.694 0.512- 8 1.49
18 0.305 0.712 0.590- 4 0.96
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)
0.467621890 0.233478260 0.482415530
0.526861170 0.478815530 0.387499510
0.325936460 0.368384630 0.670662370
0.317052970 0.616457880 0.585065450
0.330095470 0.237418460 0.572573730
0.588770260 0.334198000 0.433564500
0.271561600 0.517481190 0.709924180
0.532079420 0.643625200 0.386402330
0.328171270 0.116186670 0.658905350
0.213745400 0.239277570 0.479655000
0.657041210 0.269455710 0.317404000
0.682523940 0.353370480 0.548715300
0.123822890 0.513850610 0.721726760
0.336272890 0.559281410 0.836741560
0.394831290 0.697835570 0.365985210
0.615020300 0.687706750 0.271595850
0.593680920 0.693778880 0.512211870
0.304996740 0.711915160 0.590009510
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)
0.46762189 0.23347826 0.48241553
0.52686117 0.47881553 0.38749951
0.32593646 0.36838463 0.67066237
0.31705297 0.61645788 0.58506545
0.33009547 0.23741846 0.57257373
0.58877026 0.33419800 0.43356450
0.27156160 0.51748119 0.70992418
0.53207942 0.64362520 0.38640233
0.32817127 0.11618667 0.65890535
0.21374540 0.23927757 0.47965500
0.65704121 0.26945571 0.31740400
0.68252394 0.35337048 0.54871530
0.12382289 0.51385061 0.72172676
0.33627289 0.55928141 0.83674156
0.39483129 0.69783557 0.36598521
0.61502030 0.68770675 0.27159585
0.59368092 0.69377888 0.51221187
0.30499674 0.71191516 0.59000951
position of ions in cartesian coordinates (Angst):
4.67621890 2.33478260 4.82415530
5.26861170 4.78815530 3.87499510
3.25936460 3.68384630 6.70662370
3.17052970 6.16457880 5.85065450
3.30095470 2.37418460 5.72573730
5.88770260 3.34198000 4.33564500
2.71561600 5.17481190 7.09924180
5.32079420 6.43625200 3.86402330
3.28171270 1.16186670 6.58905350
2.13745400 2.39277570 4.79655000
6.57041210 2.69455710 3.17404000
6.82523940 3.53370480 5.48715300
1.23822890 5.13850610 7.21726760
3.36272890 5.59281410 8.36741560
3.94831290 6.97835570 3.65985210
6.15020300 6.87706750 2.71595850
5.93680920 6.93778880 5.12211870
3.04996740 7.11915160 5.90009510
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1345
Maximum index for augmentation-charges 4064 (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) : 0.3675318E+03 (-0.1432298E+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 = 974.83848749
-Hartree energ DENC = -2768.26466785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01737957
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00702573
eigenvalues EBANDS = -271.77721659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.53177489 eV
energy without entropy = 367.53880062 energy(sigma->0) = 367.53411680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3646336E+03 (-0.3520988E+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 = 974.83848749
-Hartree energ DENC = -2768.26466785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01737957
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144948
eigenvalues EBANDS = -636.41927659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.89819010 eV
energy without entropy = 2.89674062 energy(sigma->0) = 2.89770694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9851159E+02 (-0.9819305E+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 = 974.83848749
-Hartree energ DENC = -2768.26466785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01737957
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02110129
eigenvalues EBANDS = -734.95051612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.61339762 eV
energy without entropy = -95.63449891 energy(sigma->0) = -95.62043139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4534402E+01 (-0.4524859E+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 = 974.83848749
-Hartree energ DENC = -2768.26466785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01737957
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02677009
eigenvalues EBANDS = -739.49058736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14780006 eV
energy without entropy = -100.17457015 energy(sigma->0) = -100.15672342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8832712E-01 (-0.8829126E-01)
number of electron 49.9999933 magnetization
augmentation part 2.6742442 magnetization
Broyden mixing:
rms(total) = 0.22239E+01 rms(broyden)= 0.22228E+01
rms(prec ) = 0.27352E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.83848749
-Hartree energ DENC = -2768.26466785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01737957
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02623966
eigenvalues EBANDS = -739.57838405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23612718 eV
energy without entropy = -100.26236684 energy(sigma->0) = -100.24487373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8605580E+01 (-0.3072952E+01)
number of electron 49.9999943 magnetization
augmentation part 2.1159142 magnetization
Broyden mixing:
rms(total) = 0.11637E+01 rms(broyden)= 0.11633E+01
rms(prec ) = 0.13005E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1768
1.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.83848749
-Hartree energ DENC = -2871.52103698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.72015731
PAW double counting = 3105.48089213 -3043.89915003
entropy T*S EENTRO = 0.02654611
eigenvalues EBANDS = -632.91159421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.63054697 eV
energy without entropy = -91.65709309 energy(sigma->0) = -91.63939568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8466295E+00 (-0.1847494E+00)
number of electron 49.9999944 magnetization
augmentation part 2.0270045 magnetization
Broyden mixing:
rms(total) = 0.48310E+00 rms(broyden)= 0.48303E+00
rms(prec ) = 0.59301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2706
1.1452 1.3960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.83848749
-Hartree energ DENC = -2898.72022109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.84113852
PAW double counting = 4734.87892373 -4673.42100999
entropy T*S EENTRO = 0.02622024
eigenvalues EBANDS = -606.86260755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78391744 eV
energy without entropy = -90.81013768 energy(sigma->0) = -90.79265752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4054735E+00 (-0.5714092E-01)
number of electron 49.9999944 magnetization
augmentation part 2.0503427 magnetization
Broyden mixing:
rms(total) = 0.16480E+00 rms(broyden)= 0.16479E+00
rms(prec ) = 0.23089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
2.1918 1.1056 1.1056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.83848749
-Hartree energ DENC = -2914.19454811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08722534
PAW double counting = 5453.58487273 -5392.13077984
entropy T*S EENTRO = 0.02525451
eigenvalues EBANDS = -592.22410726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37844394 eV
energy without entropy = -90.40369846 energy(sigma->0) = -90.38686211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9575085E-01 (-0.1397398E-01)
number of electron 49.9999944 magnetization
augmentation part 2.0537256 magnetization
Broyden mixing:
rms(total) = 0.43705E-01 rms(broyden)= 0.43679E-01
rms(prec ) = 0.91186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5083
2.3649 1.1134 1.1134 1.4416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.83848749
-Hartree energ DENC = -2930.57401240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11199077
PAW double counting = 5749.06054841 -5687.66104326
entropy T*S EENTRO = 0.02449503
eigenvalues EBANDS = -576.71831033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28269309 eV
energy without entropy = -90.30718812 energy(sigma->0) = -90.29085810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8083287E-02 (-0.5031809E-02)
number of electron 49.9999944 magnetization
augmentation part 2.0426365 magnetization
Broyden mixing:
rms(total) = 0.33840E-01 rms(broyden)= 0.33824E-01
rms(prec ) = 0.58824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5529
2.2890 2.2890 0.9200 1.1332 1.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.83848749
-Hartree energ DENC = -2939.79960040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49034950
PAW double counting = 5783.54873369 -5722.16355044
entropy T*S EENTRO = 0.02422022
eigenvalues EBANDS = -567.84840107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27460980 eV
energy without entropy = -90.29883002 energy(sigma->0) = -90.28268321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3820393E-02 (-0.8159793E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0466367 magnetization
Broyden mixing:
rms(total) = 0.11725E-01 rms(broyden)= 0.11721E-01
rms(prec ) = 0.32519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5638
2.7131 2.1816 1.0075 1.1319 1.1743 1.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.83848749
-Hartree energ DENC = -2941.16665819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43697834
PAW double counting = 5726.08889309 -5664.66503230
entropy T*S EENTRO = 0.02494351
eigenvalues EBANDS = -566.47119334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27843020 eV
energy without entropy = -90.30337370 energy(sigma->0) = -90.28674470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2763260E-02 (-0.5263867E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0488278 magnetization
Broyden mixing:
rms(total) = 0.12692E-01 rms(broyden)= 0.12688E-01
rms(prec ) = 0.23879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5457
2.6874 2.6874 0.9545 1.1698 1.1698 1.0757 1.0757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.83848749
-Hartree energ DENC = -2943.92801618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51817910
PAW double counting = 5727.65219469 -5666.21867738
entropy T*S EENTRO = 0.02489614
eigenvalues EBANDS = -563.80340853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28119346 eV
energy without entropy = -90.30608959 energy(sigma->0) = -90.28949217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.3828185E-02 (-0.1996150E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0469718 magnetization
Broyden mixing:
rms(total) = 0.83630E-02 rms(broyden)= 0.83598E-02
rms(prec ) = 0.15388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6861
3.6650 2.4849 2.1779 0.9269 1.0830 1.0830 1.0341 1.0341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.83848749
-Hartree energ DENC = -2945.08301626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51362148
PAW double counting = 5714.03137135 -5652.59424174
entropy T*S EENTRO = 0.02432503
eigenvalues EBANDS = -562.65072019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28502164 eV
energy without entropy = -90.30934667 energy(sigma->0) = -90.29312998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3145699E-02 (-0.1080002E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0462988 magnetization
Broyden mixing:
rms(total) = 0.64136E-02 rms(broyden)= 0.64124E-02
rms(prec ) = 0.98961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7226
4.4668 2.5615 2.2908 1.1653 1.1653 1.0486 0.9180 0.9435 0.9435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.83848749
-Hartree energ DENC = -2946.47758540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55029470
PAW double counting = 5724.91116168 -5663.47284892
entropy T*S EENTRO = 0.02418964
eigenvalues EBANDS = -561.29701772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28816734 eV
energy without entropy = -90.31235698 energy(sigma->0) = -90.29623055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2308595E-02 (-0.4749386E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0463189 magnetization
Broyden mixing:
rms(total) = 0.29391E-02 rms(broyden)= 0.29372E-02
rms(prec ) = 0.52760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8258
5.3712 2.6572 2.1994 1.6619 1.1849 1.1849 0.9269 1.0355 1.0180 1.0180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.83848749
-Hartree energ DENC = -2946.80852862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55160255
PAW double counting = 5722.30253284 -5660.86551475
entropy T*S EENTRO = 0.02433807
eigenvalues EBANDS = -560.96854472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29047594 eV
energy without entropy = -90.31481401 energy(sigma->0) = -90.29858863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.1952152E-02 (-0.4801207E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0477423 magnetization
Broyden mixing:
rms(total) = 0.32426E-02 rms(broyden)= 0.32404E-02
rms(prec ) = 0.44928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8713
5.9513 2.8933 2.6126 1.6442 1.2395 1.1593 1.1593 0.9136 0.9949 1.0083
1.0083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.83848749
-Hartree energ DENC = -2946.72431759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53644165
PAW double counting = 5720.34601997 -5658.90632412
entropy T*S EENTRO = 0.02448306
eigenvalues EBANDS = -561.04236975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29242809 eV
energy without entropy = -90.31691115 energy(sigma->0) = -90.30058911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.6216535E-03 (-0.1172848E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0471183 magnetization
Broyden mixing:
rms(total) = 0.20491E-02 rms(broyden)= 0.20487E-02
rms(prec ) = 0.26502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8387
6.2156 2.8683 2.4772 1.8088 1.0534 1.0534 1.2827 1.2827 1.1546 1.1546
0.9021 0.8105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.83848749
-Hartree energ DENC = -2946.91138024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54420089
PAW double counting = 5723.80563014 -5662.36833518
entropy T*S EENTRO = 0.02442191
eigenvalues EBANDS = -560.86122595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29304974 eV
energy without entropy = -90.31747165 energy(sigma->0) = -90.30119038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3308862E-03 (-0.9488002E-05)
number of electron 49.9999944 magnetization
augmentation part 2.0467863 magnetization
Broyden mixing:
rms(total) = 0.10099E-02 rms(broyden)= 0.10087E-02
rms(prec ) = 0.14150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9081
6.9276 3.6632 2.5333 2.2316 1.0612 1.0612 1.1921 1.1921 1.1075 0.9657
0.9657 0.9519 0.9519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.83848749
-Hartree energ DENC = -2946.86026340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54086204
PAW double counting = 5723.99526969 -5662.55793332
entropy T*S EENTRO = 0.02433750
eigenvalues EBANDS = -560.90929182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29338063 eV
energy without entropy = -90.31771813 energy(sigma->0) = -90.30149313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1423453E-03 (-0.1376643E-05)
number of electron 49.9999944 magnetization
augmentation part 2.0469089 magnetization
Broyden mixing:
rms(total) = 0.61181E-03 rms(broyden)= 0.61164E-03
rms(prec ) = 0.83881E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9458
7.3296 3.9199 2.4726 2.4726 1.6579 1.1425 1.1425 1.0432 1.0432 1.1031
1.1031 0.9623 0.9241 0.9241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.83848749
-Hartree energ DENC = -2946.81722101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53815695
PAW double counting = 5723.60781438 -5662.17004519
entropy T*S EENTRO = 0.02435657
eigenvalues EBANDS = -560.95022337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29352297 eV
energy without entropy = -90.31787954 energy(sigma->0) = -90.30164183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.8877502E-04 (-0.1861161E-05)
number of electron 49.9999944 magnetization
augmentation part 2.0470608 magnetization
Broyden mixing:
rms(total) = 0.50796E-03 rms(broyden)= 0.50759E-03
rms(prec ) = 0.65657E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9720
7.5885 4.3007 2.6007 2.6007 1.8004 1.3895 1.0761 1.0761 0.9830 0.9830
1.1893 1.1893 1.0144 0.8939 0.8939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.83848749
-Hartree energ DENC = -2946.79572019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53744233
PAW double counting = 5723.59502102 -5662.15688604
entropy T*S EENTRO = 0.02438466
eigenvalues EBANDS = -560.97149222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29361175 eV
energy without entropy = -90.31799641 energy(sigma->0) = -90.30173997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.4121240E-04 (-0.7579114E-06)
number of electron 49.9999944 magnetization
augmentation part 2.0469979 magnetization
Broyden mixing:
rms(total) = 0.31010E-03 rms(broyden)= 0.30994E-03
rms(prec ) = 0.39767E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9653
7.7837 4.3546 2.6664 2.6664 2.0118 1.7575 1.0877 1.0877 1.0270 1.0270
1.1392 1.1392 0.9588 0.9588 0.8900 0.8900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.83848749
-Hartree energ DENC = -2946.80864002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53833440
PAW double counting = 5723.44382076 -5662.00599356
entropy T*S EENTRO = 0.02439465
eigenvalues EBANDS = -560.95920789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29365296 eV
energy without entropy = -90.31804761 energy(sigma->0) = -90.30178451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1023706E-04 (-0.3658285E-06)
number of electron 49.9999944 magnetization
augmentation part 2.0470042 magnetization
Broyden mixing:
rms(total) = 0.21786E-03 rms(broyden)= 0.21765E-03
rms(prec ) = 0.27883E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9228
7.7736 4.6258 2.7174 2.4539 2.2640 1.6038 1.1375 1.1375 1.0254 1.0254
1.1440 1.1440 0.9822 0.9822 0.8749 0.8981 0.8981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.83848749
-Hartree energ DENC = -2946.81041614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53838741
PAW double counting = 5723.29995469 -5661.86210455
entropy T*S EENTRO = 0.02438401
eigenvalues EBANDS = -560.95750730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29366320 eV
energy without entropy = -90.31804721 energy(sigma->0) = -90.30179120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2623385E-05 (-0.1273138E-06)
number of electron 49.9999944 magnetization
augmentation part 2.0470042 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.83848749
-Hartree energ DENC = -2946.81046886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53839049
PAW double counting = 5723.35337718 -5661.91553357
entropy T*S EENTRO = 0.02437670
eigenvalues EBANDS = -560.95744645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29366582 eV
energy without entropy = -90.31804252 energy(sigma->0) = -90.30179139
--------------------------------------------------------------------------------------------------------
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 -79.6368 2 -79.5238 3 -79.7288 4 -79.6866 5 -93.1312
6 -93.0671 7 -93.0168 8 -92.5178 9 -39.7005 10 -39.6480
11 -39.6039 12 -39.5626 13 -39.5538 14 -39.5914 15 -39.4466
16 -39.3961 17 -39.5612 18 -44.1613
E-fermi : -5.6935 XC(G=0): -2.6367 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3039 2.00000
2 -23.9724 2.00000
3 -23.6301 2.00000
4 -23.2914 2.00000
5 -14.0649 2.00000
6 -13.3953 2.00000
7 -12.5260 2.00000
8 -11.4973 2.00000
9 -10.4285 2.00000
10 -10.0027 2.00000
11 -9.4111 2.00000
12 -9.2981 2.00000
13 -8.8617 2.00000
14 -8.6921 2.00000
15 -8.3975 2.00000
16 -8.1742 2.00000
17 -7.8337 2.00000
18 -7.3176 2.00000
19 -7.2047 2.00000
20 -7.0545 2.00000
21 -6.8169 2.00000
22 -6.2596 2.00047
23 -6.1894 2.00254
24 -6.0024 2.05124
25 -5.8393 1.93935
26 -0.0054 0.00000
27 0.2038 0.00000
28 0.4350 0.00000
29 0.6396 0.00000
30 0.8950 0.00000
31 1.2594 0.00000
32 1.3762 0.00000
33 1.4729 0.00000
34 1.5918 0.00000
35 1.7197 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3043 2.00000
2 -23.9729 2.00000
3 -23.6306 2.00000
4 -23.2920 2.00000
5 -14.0652 2.00000
6 -13.3956 2.00000
7 -12.5264 2.00000
8 -11.4980 2.00000
9 -10.4273 2.00000
10 -10.0037 2.00000
11 -9.4129 2.00000
12 -9.2987 2.00000
13 -8.8611 2.00000
14 -8.6920 2.00000
15 -8.3978 2.00000
16 -8.1748 2.00000
17 -7.8345 2.00000
18 -7.3184 2.00000
19 -7.2059 2.00000
20 -7.0569 2.00000
21 -6.8180 2.00000
22 -6.2600 2.00046
23 -6.1891 2.00255
24 -5.9993 2.05266
25 -5.8450 1.95694
26 0.1243 0.00000
27 0.2587 0.00000
28 0.4303 0.00000
29 0.6404 0.00000
30 0.8024 0.00000
31 0.9915 0.00000
32 1.3556 0.00000
33 1.4198 0.00000
34 1.6252 0.00000
35 1.8193 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3043 2.00000
2 -23.9728 2.00000
3 -23.6306 2.00000
4 -23.2920 2.00000
5 -14.0643 2.00000
6 -13.3955 2.00000
7 -12.5288 2.00000
8 -11.4980 2.00000
9 -10.4240 2.00000
10 -10.0031 2.00000
11 -9.4110 2.00000
12 -9.3059 2.00000
13 -8.8609 2.00000
14 -8.6926 2.00000
15 -8.3987 2.00000
16 -8.1760 2.00000
17 -7.8351 2.00000
18 -7.3151 2.00000
19 -7.2022 2.00000
20 -7.0552 2.00000
21 -6.8160 2.00000
22 -6.2591 2.00047
23 -6.1930 2.00234
24 -6.0026 2.05117
25 -5.8368 1.93101
26 0.0034 0.00000
27 0.2343 0.00000
28 0.4223 0.00000
29 0.6259 0.00000
30 0.9772 0.00000
31 1.0333 0.00000
32 1.1771 0.00000
33 1.5660 0.00000
34 1.6247 0.00000
35 1.6864 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3044 2.00000
2 -23.9728 2.00000
3 -23.6306 2.00000
4 -23.2919 2.00000
5 -14.0652 2.00000
6 -13.3954 2.00000
7 -12.5265 2.00000
8 -11.4980 2.00000
9 -10.4281 2.00000
10 -10.0035 2.00000
11 -9.4121 2.00000
12 -9.2980 2.00000
13 -8.8619 2.00000
14 -8.6927 2.00000
15 -8.3973 2.00000
16 -8.1747 2.00000
17 -7.8357 2.00000
18 -7.3185 2.00000
19 -7.2053 2.00000
20 -7.0554 2.00000
21 -6.8166 2.00000
22 -6.2606 2.00045
23 -6.1899 2.00251
24 -6.0031 2.05094
25 -5.8410 1.94477
26 0.0900 0.00000
27 0.2313 0.00000
28 0.4677 0.00000
29 0.6225 0.00000
30 0.7520 0.00000
31 1.1846 0.00000
32 1.3379 0.00000
33 1.4904 0.00000
34 1.5923 0.00000
35 1.6725 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3044 2.00000
2 -23.9730 2.00000
3 -23.6305 2.00000
4 -23.2919 2.00000
5 -14.0643 2.00000
6 -13.3955 2.00000
7 -12.5288 2.00000
8 -11.4980 2.00000
9 -10.4226 2.00000
10 -10.0035 2.00000
11 -9.4124 2.00000
12 -9.3059 2.00000
13 -8.8599 2.00000
14 -8.6921 2.00000
15 -8.3985 2.00000
16 -8.1762 2.00000
17 -7.8353 2.00000
18 -7.3147 2.00000
19 -7.2023 2.00000
20 -7.0569 2.00000
21 -6.8164 2.00000
22 -6.2590 2.00047
23 -6.1922 2.00238
24 -5.9989 2.05287
25 -5.8418 1.94721
26 0.0786 0.00000
27 0.3202 0.00000
28 0.4914 0.00000
29 0.5593 0.00000
30 0.8237 0.00000
31 1.1298 0.00000
32 1.1965 0.00000
33 1.3586 0.00000
34 1.4704 0.00000
35 1.6392 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3043 2.00000
2 -23.9728 2.00000
3 -23.6307 2.00000
4 -23.2920 2.00000
5 -14.0643 2.00000
6 -13.3954 2.00000
7 -12.5290 2.00000
8 -11.4980 2.00000
9 -10.4234 2.00000
10 -10.0034 2.00000
11 -9.4116 2.00000
12 -9.3055 2.00000
13 -8.8606 2.00000
14 -8.6928 2.00000
15 -8.3979 2.00000
16 -8.1760 2.00000
17 -7.8361 2.00000
18 -7.3151 2.00000
19 -7.2018 2.00000
20 -7.0555 2.00000
21 -6.8150 2.00000
22 -6.2596 2.00047
23 -6.1932 2.00233
24 -6.0024 2.05123
25 -5.8375 1.93357
26 0.0627 0.00000
27 0.2736 0.00000
28 0.4106 0.00000
29 0.6587 0.00000
30 0.8802 0.00000
31 1.0603 0.00000
32 1.2772 0.00000
33 1.4417 0.00000
34 1.5297 0.00000
35 1.6439 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3043 2.00000
2 -23.9728 2.00000
3 -23.6305 2.00000
4 -23.2920 2.00000
5 -14.0652 2.00000
6 -13.3955 2.00000
7 -12.5265 2.00000
8 -11.4980 2.00000
9 -10.4268 2.00000
10 -10.0039 2.00000
11 -9.4134 2.00000
12 -9.2982 2.00000
13 -8.8608 2.00000
14 -8.6921 2.00000
15 -8.3972 2.00000
16 -8.1750 2.00000
17 -7.8358 2.00000
18 -7.3184 2.00000
19 -7.2055 2.00000
20 -7.0571 2.00000
21 -6.8171 2.00000
22 -6.2601 2.00046
23 -6.1890 2.00256
24 -5.9991 2.05278
25 -5.8460 1.95973
26 0.1652 0.00000
27 0.2628 0.00000
28 0.5328 0.00000
29 0.6666 0.00000
30 0.8389 0.00000
31 0.9842 0.00000
32 1.2199 0.00000
33 1.3590 0.00000
34 1.5531 0.00000
35 1.8031 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3038 2.00000
2 -23.9724 2.00000
3 -23.6301 2.00000
4 -23.2916 2.00000
5 -14.0642 2.00000
6 -13.3952 2.00000
7 -12.5286 2.00000
8 -11.4976 2.00000
9 -10.4218 2.00000
10 -10.0035 2.00000
11 -9.4126 2.00000
12 -9.3052 2.00000
13 -8.8592 2.00000
14 -8.6920 2.00000
15 -8.3973 2.00000
16 -8.1760 2.00000
17 -7.8360 2.00000
18 -7.3142 2.00000
19 -7.2015 2.00000
20 -7.0563 2.00000
21 -6.8150 2.00000
22 -6.2588 2.00048
23 -6.1916 2.00241
24 -5.9982 2.05316
25 -5.8421 1.94802
26 0.1258 0.00000
27 0.3192 0.00000
28 0.4874 0.00000
29 0.5786 0.00000
30 0.9296 0.00000
31 1.1492 0.00000
32 1.2248 0.00000
33 1.3678 0.00000
34 1.4238 0.00000
35 1.7093 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
13.670 -16.749 -0.049 -0.020 0.008 0.061 0.025 -0.011
-16.749 20.551 0.062 0.025 -0.011 -0.078 -0.032 0.014
-0.049 0.062 -10.247 0.015 -0.039 12.658 -0.020 0.052
-0.020 0.025 0.015 -10.246 0.063 -0.020 12.656 -0.084
0.008 -0.011 -0.039 0.063 -10.325 0.052 -0.084 12.762
0.061 -0.078 12.658 -0.020 0.052 -15.554 0.027 -0.069
0.025 -0.032 -0.020 12.656 -0.084 0.027 -15.552 0.113
-0.011 0.014 0.052 -0.084 12.762 -0.069 0.113 -15.694
total augmentation occupancy for first ion, spin component: 1
3.000 0.567 0.169 0.069 -0.030 0.068 0.028 -0.012
0.567 0.139 0.158 0.065 -0.027 0.031 0.013 -0.005
0.169 0.158 2.278 -0.030 0.077 0.289 -0.021 0.053
0.069 0.065 -0.030 2.286 -0.121 -0.021 0.289 -0.086
-0.030 -0.027 0.077 -0.121 2.433 0.053 -0.086 0.396
0.068 0.031 0.289 -0.021 0.053 0.041 -0.006 0.015
0.028 0.013 -0.021 0.289 -0.086 -0.006 0.042 -0.024
-0.012 -0.005 0.053 -0.086 0.396 0.015 -0.024 0.072
------------------------ 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 -88.26294 1170.05158 -106.95224 -59.10107 -73.92120 -658.48780
Hartree 704.03586 1533.16056 709.61821 -42.33180 -49.29135 -471.55407
E(xc) -204.55151 -203.34262 -204.54678 -0.04272 -0.05927 -0.42174
Local -1210.62723 -3237.29027 -1199.25774 97.63457 122.45150 1116.41868
n-local 16.45716 15.95526 16.28606 -0.20547 -0.13391 0.25032
augment 8.17841 5.50988 8.17558 0.23366 0.04155 0.53059
Kinetic 764.52581 705.73192 766.68141 4.04195 0.89312 12.68423
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7113715 -2.6906547 -2.4624518 0.2291192 -0.0195622 -0.5797880
in kB -4.3440979 -4.3109059 -3.9452845 0.3670895 -0.0313421 -0.9289231
external PRESSURE = -4.2000961 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
-----------------------------------------------------------------------------------------------
-.448E+02 0.194E+03 0.614E+02 0.483E+02 -.214E+03 -.695E+02 -.343E+01 0.199E+02 0.817E+01 0.275E-03 -.378E-03 0.844E-05
-.408E+02 -.385E+02 0.135E+03 0.274E+02 0.349E+02 -.144E+03 0.135E+02 0.343E+01 0.893E+01 0.664E-03 0.151E-03 0.244E-03
0.380E+02 0.658E+02 -.157E+03 -.279E+02 -.697E+02 0.169E+03 -.100E+02 0.395E+01 -.118E+02 -.542E-05 -.169E-03 -.962E-04
0.537E+02 -.132E+03 0.291E+02 -.403E+02 0.110E+03 -.554E+02 -.134E+02 0.211E+02 0.264E+02 0.188E-03 0.145E-03 0.657E-04
0.111E+03 0.141E+03 -.958E+01 -.114E+03 -.143E+03 0.916E+01 0.274E+01 0.216E+01 0.337E+00 0.221E-03 0.581E-04 0.941E-04
-.168E+03 0.612E+02 0.373E+02 0.172E+03 -.616E+02 -.370E+02 -.360E+01 0.401E+00 -.313E+00 0.328E-03 -.920E-03 0.244E-03
0.983E+02 -.575E+02 -.150E+03 -.100E+03 0.593E+02 0.153E+03 0.209E+01 -.165E+01 -.264E+01 0.451E-04 -.282E-03 0.780E-04
-.466E+02 -.146E+03 0.541E+02 0.473E+02 0.150E+03 -.550E+02 -.883E+00 -.398E+01 0.755E+00 0.105E-03 0.878E-03 -.110E-04
0.969E+01 0.426E+02 -.274E+02 -.969E+01 -.451E+02 0.292E+02 0.389E-01 0.256E+01 -.185E+01 0.913E-05 -.274E-04 -.314E-04
0.452E+02 0.157E+02 0.272E+02 -.477E+02 -.157E+02 -.292E+02 0.245E+01 -.387E-01 0.199E+01 0.276E-05 -.215E-04 0.263E-04
-.325E+02 0.236E+02 0.370E+02 0.339E+02 -.249E+02 -.393E+02 -.144E+01 0.136E+01 0.245E+01 0.353E-04 -.885E-04 0.226E-04
-.450E+02 0.259E+01 -.289E+02 0.469E+02 -.218E+01 0.312E+02 -.193E+01 -.386E+00 -.239E+01 0.252E-04 -.574E-04 -.143E-04
0.499E+02 -.514E+01 -.171E+02 -.532E+02 0.507E+01 0.174E+02 0.318E+01 0.852E-01 -.239E+00 -.101E-04 -.185E-04 0.133E-04
-.879E+01 -.172E+02 -.477E+02 0.102E+02 0.181E+02 0.505E+02 -.141E+01 -.892E+00 -.273E+01 0.354E-05 0.145E-04 -.855E-06
0.260E+02 -.303E+02 0.256E+02 -.287E+02 0.314E+02 -.261E+02 0.290E+01 -.107E+01 0.416E+00 0.685E-04 0.775E-04 0.205E-04
-.252E+02 -.230E+02 0.337E+02 0.271E+02 0.239E+02 -.363E+02 -.173E+01 -.940E+00 0.243E+01 0.118E-04 0.858E-04 0.218E-05
-.296E+02 -.289E+02 -.237E+02 0.309E+02 0.300E+02 0.264E+02 -.129E+01 -.103E+01 -.264E+01 -.283E-04 0.611E-04 -.315E-04
0.204E+02 -.105E+03 -.639E+01 -.215E+02 0.114E+03 0.667E+01 0.959E+00 -.845E+01 -.190E+00 0.210E-04 0.177E-03 0.237E-04
-----------------------------------------------------------------------------------------------
0.113E+02 -.366E+02 -.271E+02 -.604E-13 -.142E-12 -.231E-13 -.112E+02 0.366E+02 0.271E+02 0.196E-02 -.313E-03 0.658E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67622 2.33478 4.82416 0.023233 0.092236 0.015083
5.26861 4.78816 3.87500 0.108308 -0.225826 -0.024783
3.25936 3.68385 6.70662 0.081148 -0.037529 0.050191
3.17053 6.16458 5.85065 -0.011666 -0.354121 0.119649
3.30095 2.37418 5.72574 -0.014544 -0.084790 -0.083187
5.88770 3.34198 4.33565 -0.002870 0.057809 0.014730
2.71562 5.17481 7.09924 0.026062 0.071378 -0.085117
5.32079 6.43625 3.86402 -0.189450 -0.024528 -0.071435
3.28171 1.16187 6.58905 0.029513 -0.005327 -0.021325
2.13745 2.39278 4.79655 -0.035607 0.009759 0.004375
6.57041 2.69456 3.17404 -0.099972 0.049468 0.109090
6.82524 3.53370 5.48715 -0.023612 0.025041 -0.092685
1.23823 5.13851 7.21727 -0.140828 0.009549 0.054729
3.36273 5.59281 8.36742 0.013723 -0.007969 0.088401
3.94831 6.97836 3.65985 0.127878 0.050294 -0.081231
6.15020 6.87707 2.71596 0.189917 0.025717 -0.139309
5.93681 6.93779 5.12212 0.007626 0.080567 0.062763
3.04997 7.11915 5.90010 -0.088857 0.268270 0.080060
-----------------------------------------------------------------------------------
total drift: 0.020730 -0.010385 0.021667
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2936658200 eV
energy without entropy= -90.3180425156 energy(sigma->0) = -90.30179139
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.967 0.005 4.210
2 1.232 2.977 0.005 4.213
3 1.233 2.985 0.005 4.222
4 1.244 2.957 0.010 4.211
5 0.671 0.957 0.309 1.937
6 0.669 0.951 0.304 1.925
7 0.674 0.965 0.303 1.943
8 0.687 0.977 0.206 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.154 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.152
16 0.153 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 161.080
User time (sec): 159.760
System time (sec): 1.320
Elapsed time (sec): 161.273
Maximum memory used (kb): 886076.
Average memory used (kb): N/A
Minor page faults: 169010
Major page faults: 0
Voluntary context switches: 3230