./iterations/neb0_image03_iter259_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 08:35:35
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.457 0.267 0.488- 5 1.64 6 1.64
2 0.537 0.494 0.369- 6 1.64 8 1.65
3 0.304 0.355 0.695- 5 1.64 7 1.64
4 0.308 0.621 0.632- 18 0.97 7 1.65
5 0.324 0.240 0.579- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.586 0.350 0.430- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.254 0.506 0.737- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.564 0.656 0.364- 15 1.49 17 1.49 16 1.50 2 1.65
9 0.341 0.110 0.650- 5 1.49
10 0.206 0.239 0.489- 5 1.49
11 0.644 0.269 0.319- 6 1.49
12 0.683 0.374 0.540- 6 1.49
13 0.105 0.504 0.744- 7 1.49
14 0.317 0.540 0.867- 7 1.48
15 0.434 0.722 0.336- 8 1.49
16 0.661 0.688 0.254- 8 1.50
17 0.622 0.706 0.492- 8 1.49
18 0.264 0.632 0.547- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.457126120 0.267073500 0.487801450
0.537336780 0.493931900 0.368881740
0.303731390 0.355151990 0.694675690
0.307547480 0.621213150 0.631973460
0.324018590 0.240102580 0.579192370
0.585938750 0.349743590 0.429736620
0.253622300 0.505680080 0.737386180
0.564121660 0.656415010 0.363925030
0.341395080 0.110438400 0.649578280
0.205562780 0.238872070 0.488501010
0.644381470 0.269285380 0.319342310
0.682569720 0.373779810 0.540485370
0.104682900 0.504482590 0.744200870
0.317237560 0.539720930 0.866695780
0.433633220 0.721521880 0.335557710
0.661208150 0.687716500 0.254300380
0.622415290 0.705850630 0.492121820
0.263556940 0.631538060 0.546701540
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)
0.45712612 0.26707350 0.48780145
0.53733678 0.49393190 0.36888174
0.30373139 0.35515199 0.69467569
0.30754748 0.62121315 0.63197346
0.32401859 0.24010258 0.57919237
0.58593875 0.34974359 0.42973662
0.25362230 0.50568008 0.73738618
0.56412166 0.65641501 0.36392503
0.34139508 0.11043840 0.64957828
0.20556278 0.23887207 0.48850101
0.64438147 0.26928538 0.31934231
0.68256972 0.37377981 0.54048537
0.10468290 0.50448259 0.74420087
0.31723756 0.53972093 0.86669578
0.43363322 0.72152188 0.33555771
0.66120815 0.68771650 0.25430038
0.62241529 0.70585063 0.49212182
0.26355694 0.63153806 0.54670154
position of ions in cartesian coordinates (Angst):
4.57126120 2.67073500 4.87801450
5.37336780 4.93931900 3.68881740
3.03731390 3.55151990 6.94675690
3.07547480 6.21213150 6.31973460
3.24018590 2.40102580 5.79192370
5.85938750 3.49743590 4.29736620
2.53622300 5.05680080 7.37386180
5.64121660 6.56415010 3.63925030
3.41395080 1.10438400 6.49578280
2.05562780 2.38872070 4.88501010
6.44381470 2.69285380 3.19342310
6.82569720 3.73779810 5.40485370
1.04682900 5.04482590 7.44200870
3.17237560 5.39720930 8.66695780
4.33633220 7.21521880 3.35557710
6.61208150 6.87716500 2.54300380
6.22415290 7.05850630 4.92121820
2.63556940 6.31538060 5.46701540
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4063 (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) : 0.3635934E+03 (-0.1432652E+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 = 846.86558819
-Hartree energ DENC = -2640.89723348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80933372
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00943494
eigenvalues EBANDS = -274.91852660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.59341476 eV
energy without entropy = 363.58397983 energy(sigma->0) = 363.59026979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3629881E+03 (-0.3525001E+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 = 846.86558819
-Hartree energ DENC = -2640.89723348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80933372
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145046
eigenvalues EBANDS = -637.89867937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.60527752 eV
energy without entropy = 0.60382706 energy(sigma->0) = 0.60479403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9669946E+02 (-0.9640195E+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 = 846.86558819
-Hartree energ DENC = -2640.89723348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80933372
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02273052
eigenvalues EBANDS = -734.61942183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.09418488 eV
energy without entropy = -96.11691541 energy(sigma->0) = -96.10176172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4246053E+01 (-0.4236493E+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 = 846.86558819
-Hartree energ DENC = -2640.89723348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80933372
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02706658
eigenvalues EBANDS = -738.86981116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34023816 eV
energy without entropy = -100.36730474 energy(sigma->0) = -100.34926035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8220499E-01 (-0.8217866E-01)
number of electron 49.9999952 magnetization
augmentation part 2.6779519 magnetization
Broyden mixing:
rms(total) = 0.22285E+01 rms(broyden)= 0.22274E+01
rms(prec ) = 0.27413E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.86558819
-Hartree energ DENC = -2640.89723348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80933372
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02680275
eigenvalues EBANDS = -738.95175233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.42244315 eV
energy without entropy = -100.44924590 energy(sigma->0) = -100.43137740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8694231E+01 (-0.3137103E+01)
number of electron 49.9999958 magnetization
augmentation part 2.1140650 magnetization
Broyden mixing:
rms(total) = 0.11732E+01 rms(broyden)= 0.11728E+01
rms(prec ) = 0.13078E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1657
1.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.86558819
-Hartree energ DENC = -2744.68339127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59901824
PAW double counting = 3110.67268244 -3049.09860587
entropy T*S EENTRO = 0.02572144
eigenvalues EBANDS = -631.74437651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72821214 eV
energy without entropy = -91.75393359 energy(sigma->0) = -91.73678596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8432172E+00 (-0.1798874E+00)
number of electron 49.9999959 magnetization
augmentation part 2.0276441 magnetization
Broyden mixing:
rms(total) = 0.48476E+00 rms(broyden)= 0.48469E+00
rms(prec ) = 0.59271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2596
1.1321 1.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.86558819
-Hartree energ DENC = -2771.16616983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70471287
PAW double counting = 4742.26470565 -4680.80378557
entropy T*S EENTRO = 0.02509578
eigenvalues EBANDS = -606.41029326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88499498 eV
energy without entropy = -90.91009076 energy(sigma->0) = -90.89336024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3928131E+00 (-0.5551429E-01)
number of electron 49.9999959 magnetization
augmentation part 2.0491356 magnetization
Broyden mixing:
rms(total) = 0.16989E+00 rms(broyden)= 0.16987E+00
rms(prec ) = 0.23264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4664
2.1957 1.1018 1.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.86558819
-Hartree energ DENC = -2786.54318853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96400821
PAW double counting = 5460.73425532 -5399.27921508
entropy T*S EENTRO = 0.02445622
eigenvalues EBANDS = -591.89323738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49218184 eV
energy without entropy = -90.51663807 energy(sigma->0) = -90.50033392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9208915E-01 (-0.1335755E-01)
number of electron 49.9999959 magnetization
augmentation part 2.0530745 magnetization
Broyden mixing:
rms(total) = 0.43592E-01 rms(broyden)= 0.43571E-01
rms(prec ) = 0.88362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5221
2.3850 1.1085 1.1085 1.4862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.86558819
-Hartree energ DENC = -2802.67760585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99909954
PAW double counting = 5767.71700075 -5706.31565552
entropy T*S EENTRO = 0.02427089
eigenvalues EBANDS = -576.64794189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40009270 eV
energy without entropy = -90.42436359 energy(sigma->0) = -90.40818299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6421929E-02 (-0.4760678E-02)
number of electron 49.9999959 magnetization
augmentation part 2.0425585 magnetization
Broyden mixing:
rms(total) = 0.33404E-01 rms(broyden)= 0.33389E-01
rms(prec ) = 0.57921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5152
2.2006 2.2006 0.9206 1.1271 1.1271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.86558819
-Hartree energ DENC = -2811.25658539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36527594
PAW double counting = 5804.29061703 -5742.90407607
entropy T*S EENTRO = 0.02400839
eigenvalues EBANDS = -568.41365005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39367077 eV
energy without entropy = -90.41767916 energy(sigma->0) = -90.40167357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4584675E-02 (-0.8425497E-03)
number of electron 49.9999959 magnetization
augmentation part 2.0466245 magnetization
Broyden mixing:
rms(total) = 0.11906E-01 rms(broyden)= 0.11898E-01
rms(prec ) = 0.33100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5307
2.6469 2.1464 1.0497 1.0497 1.1458 1.1458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.86558819
-Hartree energ DENC = -2812.19007253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30118980
PAW double counting = 5747.26563333 -5685.84247789
entropy T*S EENTRO = 0.02399286
eigenvalues EBANDS = -567.45726039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39825544 eV
energy without entropy = -90.42224830 energy(sigma->0) = -90.40625306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2890462E-02 (-0.4813438E-03)
number of electron 49.9999959 magnetization
augmentation part 2.0478000 magnetization
Broyden mixing:
rms(total) = 0.11582E-01 rms(broyden)= 0.11579E-01
rms(prec ) = 0.23269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5737
2.7535 2.7535 1.1968 1.1968 0.9786 1.0683 1.0683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.86558819
-Hartree energ DENC = -2815.01880198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39606872
PAW double counting = 5753.58112759 -5692.15136906
entropy T*S EENTRO = 0.02388345
eigenvalues EBANDS = -564.73279401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40114591 eV
energy without entropy = -90.42502935 energy(sigma->0) = -90.40910705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 805
total energy-change (2. order) :-0.4291174E-02 (-0.1635513E-03)
number of electron 49.9999959 magnetization
augmentation part 2.0476235 magnetization
Broyden mixing:
rms(total) = 0.87505E-02 rms(broyden)= 0.87486E-02
rms(prec ) = 0.14807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6724
3.4681 2.3368 2.3368 0.9403 1.1078 1.1078 1.0409 1.0409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.86558819
-Hartree energ DENC = -2816.27966293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38769726
PAW double counting = 5733.61572952 -5672.17706121
entropy T*S EENTRO = 0.02376059
eigenvalues EBANDS = -563.47663970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40543708 eV
energy without entropy = -90.42919766 energy(sigma->0) = -90.41335727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3101212E-02 (-0.1101615E-03)
number of electron 49.9999959 magnetization
augmentation part 2.0458759 magnetization
Broyden mixing:
rms(total) = 0.51410E-02 rms(broyden)= 0.51393E-02
rms(prec ) = 0.83701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7845
4.6715 2.5874 2.3732 1.1555 1.1555 1.1702 0.9128 1.0171 1.0171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.86558819
-Hartree energ DENC = -2817.64401189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43634280
PAW double counting = 5751.47685352 -5690.04034864
entropy T*S EENTRO = 0.02373405
eigenvalues EBANDS = -562.16184751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40853829 eV
energy without entropy = -90.43227234 energy(sigma->0) = -90.41644964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2258318E-02 (-0.3541683E-04)
number of electron 49.9999959 magnetization
augmentation part 2.0457320 magnetization
Broyden mixing:
rms(total) = 0.26575E-02 rms(broyden)= 0.26565E-02
rms(prec ) = 0.46095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8896
5.7737 2.7472 2.2788 1.8682 1.0459 1.0459 1.1183 1.1183 0.9484 0.9513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.86558819
-Hartree energ DENC = -2817.95830938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43244270
PAW double counting = 5745.47814864 -5684.04189500
entropy T*S EENTRO = 0.02371954
eigenvalues EBANDS = -561.84564250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41079661 eV
energy without entropy = -90.43451615 energy(sigma->0) = -90.41870312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1423573E-02 (-0.2901671E-04)
number of electron 49.9999959 magnetization
augmentation part 2.0468084 magnetization
Broyden mixing:
rms(total) = 0.23385E-02 rms(broyden)= 0.23371E-02
rms(prec ) = 0.33995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8620
5.9697 2.8321 2.5229 1.8320 1.0438 1.0438 1.1475 1.1475 1.1877 0.9319
0.8237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.86558819
-Hartree energ DENC = -2817.86371470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41928561
PAW double counting = 5742.24737308 -5680.80913767
entropy T*S EENTRO = 0.02371517
eigenvalues EBANDS = -561.93048106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41222018 eV
energy without entropy = -90.43593535 energy(sigma->0) = -90.42012524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.6157414E-03 (-0.8558024E-05)
number of electron 49.9999959 magnetization
augmentation part 2.0466007 magnetization
Broyden mixing:
rms(total) = 0.12016E-02 rms(broyden)= 0.12012E-02
rms(prec ) = 0.17062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8819
6.2119 3.0397 2.5135 2.0943 1.7693 1.0625 1.0625 1.1082 1.1082 0.9284
0.9284 0.7561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.86558819
-Hartree energ DENC = -2817.91983305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42118001
PAW double counting = 5745.41677621 -5683.97950072
entropy T*S EENTRO = 0.02372336
eigenvalues EBANDS = -561.87592112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41283592 eV
energy without entropy = -90.43655928 energy(sigma->0) = -90.42074371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2579250E-03 (-0.6490828E-05)
number of electron 49.9999959 magnetization
augmentation part 2.0462473 magnetization
Broyden mixing:
rms(total) = 0.12736E-02 rms(broyden)= 0.12729E-02
rms(prec ) = 0.16721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9222
6.9349 3.6992 2.5548 2.1746 1.4935 1.0373 1.0373 1.1046 1.1046 0.9510
0.9510 0.9727 0.9727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.86558819
-Hartree energ DENC = -2817.90966378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42008306
PAW double counting = 5746.27818488 -5684.84132282
entropy T*S EENTRO = 0.02370804
eigenvalues EBANDS = -561.88482262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41309385 eV
energy without entropy = -90.43680189 energy(sigma->0) = -90.42099653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6922939E-04 (-0.1295505E-05)
number of electron 49.9999959 magnetization
augmentation part 2.0463207 magnetization
Broyden mixing:
rms(total) = 0.52492E-03 rms(broyden)= 0.52472E-03
rms(prec ) = 0.74479E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9270
7.1320 3.9760 2.5847 2.1941 1.6770 1.1024 1.1024 1.0598 1.0598 1.1472
1.1472 1.0032 0.8963 0.8963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.86558819
-Hartree energ DENC = -2817.89731157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41897725
PAW double counting = 5745.40364572 -5683.96661223
entropy T*S EENTRO = 0.02369330
eigenvalues EBANDS = -561.89629494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41316308 eV
energy without entropy = -90.43685638 energy(sigma->0) = -90.42106085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) :-0.7924547E-04 (-0.2457760E-05)
number of electron 49.9999959 magnetization
augmentation part 2.0464434 magnetization
Broyden mixing:
rms(total) = 0.55109E-03 rms(broyden)= 0.55025E-03
rms(prec ) = 0.71580E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9526
7.3800 4.3874 2.6060 2.6060 1.7572 1.1294 1.1294 1.0633 1.0633 1.2435
1.1156 1.1156 0.9362 0.8778 0.8778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.86558819
-Hartree energ DENC = -2817.88240722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41832005
PAW double counting = 5745.01408685 -5683.57688148
entropy T*S EENTRO = 0.02369179
eigenvalues EBANDS = -561.91079170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41324232 eV
energy without entropy = -90.43693412 energy(sigma->0) = -90.42113959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.3311677E-04 (-0.5734284E-06)
number of electron 49.9999959 magnetization
augmentation part 2.0463873 magnetization
Broyden mixing:
rms(total) = 0.20407E-03 rms(broyden)= 0.20384E-03
rms(prec ) = 0.25643E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9557
7.6308 4.6026 2.7450 2.3520 1.9868 1.5888 1.1681 1.1681 1.0673 1.0673
1.1120 1.1120 1.0256 0.9637 0.8506 0.8506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.86558819
-Hartree energ DENC = -2817.87940854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41838061
PAW double counting = 5745.45868832 -5684.02171674
entropy T*S EENTRO = 0.02369982
eigenvalues EBANDS = -561.91365831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41327544 eV
energy without entropy = -90.43697527 energy(sigma->0) = -90.42117538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1305716E-04 (-0.4773043E-06)
number of electron 49.9999959 magnetization
augmentation part 2.0463563 magnetization
Broyden mixing:
rms(total) = 0.34571E-03 rms(broyden)= 0.34557E-03
rms(prec ) = 0.42222E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9401
7.7471 4.8461 2.9082 2.3599 2.3117 1.6408 1.0815 1.0815 1.0626 1.0626
1.1103 1.1103 1.0519 0.9116 0.9116 0.9402 0.8434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.86558819
-Hartree energ DENC = -2817.88485065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41876691
PAW double counting = 5745.48473509 -5684.04779764
entropy T*S EENTRO = 0.02370301
eigenvalues EBANDS = -561.90858460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41328850 eV
energy without entropy = -90.43699150 energy(sigma->0) = -90.42118950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.4185044E-05 (-0.8803851E-07)
number of electron 49.9999959 magnetization
augmentation part 2.0463563 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.86558819
-Hartree energ DENC = -2817.88190859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41857162
PAW double counting = 5745.15984713 -5683.72281377
entropy T*S EENTRO = 0.02369982
eigenvalues EBANDS = -561.91142828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41329268 eV
energy without entropy = -90.43699250 energy(sigma->0) = -90.42119262
--------------------------------------------------------------------------------------------------------
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 -79.7056 2 -79.6270 3 -79.6013 4 -79.6476 5 -93.1144
6 -93.0915 7 -92.9411 8 -92.7057 9 -39.6386 10 -39.6721
11 -39.6254 12 -39.6453 13 -39.5508 14 -39.5927 15 -39.7742
16 -39.5778 17 -39.6223 18 -44.0611
E-fermi : -5.7817 XC(G=0): -2.6722 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2144 2.00000
2 -24.0017 2.00000
3 -23.6292 2.00000
4 -23.3205 2.00000
5 -14.1271 2.00000
6 -13.3715 2.00000
7 -12.5813 2.00000
8 -11.6082 2.00000
9 -10.4686 2.00000
10 -9.7973 2.00000
11 -9.4556 2.00000
12 -9.1419 2.00000
13 -8.9799 2.00000
14 -8.7353 2.00000
15 -8.3168 2.00000
16 -8.0813 2.00000
17 -7.8842 2.00000
18 -7.6532 2.00000
19 -7.2265 2.00000
20 -6.8057 2.00000
21 -6.6787 2.00000
22 -6.4497 2.00002
23 -6.3991 2.00011
24 -6.0856 2.05356
25 -5.9279 1.94048
26 -0.1171 0.00000
27 0.1742 0.00000
28 0.5950 0.00000
29 0.6657 0.00000
30 0.6899 0.00000
31 1.1060 0.00000
32 1.4895 0.00000
33 1.5530 0.00000
34 1.6452 0.00000
35 1.6838 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2149 2.00000
2 -24.0022 2.00000
3 -23.6297 2.00000
4 -23.3209 2.00000
5 -14.1274 2.00000
6 -13.3718 2.00000
7 -12.5817 2.00000
8 -11.6088 2.00000
9 -10.4676 2.00000
10 -9.7983 2.00000
11 -9.4576 2.00000
12 -9.1412 2.00000
13 -8.9799 2.00000
14 -8.7363 2.00000
15 -8.3176 2.00000
16 -8.0815 2.00000
17 -7.8850 2.00000
18 -7.6534 2.00000
19 -7.2277 2.00000
20 -6.8071 2.00000
21 -6.6797 2.00000
22 -6.4521 2.00002
23 -6.4002 2.00011
24 -6.0792 2.05641
25 -5.9351 1.96219
26 0.0075 0.00000
27 0.2651 0.00000
28 0.5248 0.00000
29 0.6248 0.00000
30 0.7493 0.00000
31 0.9430 0.00000
32 1.2057 0.00000
33 1.4836 0.00000
34 1.6701 0.00000
35 1.7828 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2149 2.00000
2 -24.0022 2.00000
3 -23.6297 2.00000
4 -23.3208 2.00000
5 -14.1271 2.00000
6 -13.3718 2.00000
7 -12.5823 2.00000
8 -11.6086 2.00000
9 -10.4665 2.00000
10 -9.7994 2.00000
11 -9.4585 2.00000
12 -9.1418 2.00000
13 -8.9788 2.00000
14 -8.7330 2.00000
15 -8.3178 2.00000
16 -8.0867 2.00000
17 -7.8865 2.00000
18 -7.6554 2.00000
19 -7.2266 2.00000
20 -6.8047 2.00000
21 -6.6797 2.00000
22 -6.4494 2.00002
23 -6.3988 2.00011
24 -6.0869 2.05296
25 -5.9244 1.92894
26 -0.0932 0.00000
27 0.2711 0.00000
28 0.5314 0.00000
29 0.6199 0.00000
30 0.8946 0.00000
31 1.0279 0.00000
32 1.1268 0.00000
33 1.5646 0.00000
34 1.6068 0.00000
35 1.6748 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2150 2.00000
2 -24.0023 2.00000
3 -23.6296 2.00000
4 -23.3208 2.00000
5 -14.1275 2.00000
6 -13.3716 2.00000
7 -12.5820 2.00000
8 -11.6086 2.00000
9 -10.4687 2.00000
10 -9.7976 2.00000
11 -9.4564 2.00000
12 -9.1434 2.00000
13 -8.9793 2.00000
14 -8.7364 2.00000
15 -8.3155 2.00000
16 -8.0825 2.00000
17 -7.8844 2.00000
18 -7.6553 2.00000
19 -7.2283 2.00000
20 -6.8042 2.00000
21 -6.6796 2.00000
22 -6.4504 2.00002
23 -6.4001 2.00011
24 -6.0868 2.05299
25 -5.9286 1.94258
26 -0.1005 0.00000
27 0.2139 0.00000
28 0.5363 0.00000
29 0.6414 0.00000
30 0.8446 0.00000
31 1.0776 0.00000
32 1.3110 0.00000
33 1.4633 0.00000
34 1.5608 0.00000
35 1.7048 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2150 2.00000
2 -24.0022 2.00000
3 -23.6296 2.00000
4 -23.3209 2.00000
5 -14.1271 2.00000
6 -13.3717 2.00000
7 -12.5824 2.00000
8 -11.6087 2.00000
9 -10.4652 2.00000
10 -9.7999 2.00000
11 -9.4601 2.00000
12 -9.1405 2.00000
13 -8.9782 2.00000
14 -8.7336 2.00000
15 -8.3180 2.00000
16 -8.0864 2.00000
17 -7.8867 2.00000
18 -7.6546 2.00000
19 -7.2273 2.00000
20 -6.8053 2.00000
21 -6.6795 2.00000
22 -6.4507 2.00002
23 -6.3997 2.00011
24 -6.0798 2.05617
25 -5.9309 1.94974
26 0.0283 0.00000
27 0.3248 0.00000
28 0.4960 0.00000
29 0.6915 0.00000
30 0.8066 0.00000
31 1.0173 0.00000
32 1.1792 0.00000
33 1.3022 0.00000
34 1.4309 0.00000
35 1.6596 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2149 2.00000
2 -24.0021 2.00000
3 -23.6296 2.00000
4 -23.3209 2.00000
5 -14.1272 2.00000
6 -13.3715 2.00000
7 -12.5826 2.00000
8 -11.6084 2.00000
9 -10.4662 2.00000
10 -9.7993 2.00000
11 -9.4587 2.00000
12 -9.1428 2.00000
13 -8.9775 2.00000
14 -8.7336 2.00000
15 -8.3159 2.00000
16 -8.0873 2.00000
17 -7.8860 2.00000
18 -7.6568 2.00000
19 -7.2278 2.00000
20 -6.8027 2.00000
21 -6.6795 2.00000
22 -6.4495 2.00002
23 -6.3992 2.00011
24 -6.0875 2.05270
25 -5.9242 1.92820
26 -0.0970 0.00000
27 0.2718 0.00000
28 0.6388 0.00000
29 0.6489 0.00000
30 0.8499 0.00000
31 1.0104 0.00000
32 1.2919 0.00000
33 1.3589 0.00000
34 1.5335 0.00000
35 1.6626 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2149 2.00000
2 -24.0022 2.00000
3 -23.6296 2.00000
4 -23.3209 2.00000
5 -14.1275 2.00000
6 -13.3716 2.00000
7 -12.5820 2.00000
8 -11.6087 2.00000
9 -10.4674 2.00000
10 -9.7981 2.00000
11 -9.4577 2.00000
12 -9.1419 2.00000
13 -8.9787 2.00000
14 -8.7371 2.00000
15 -8.3158 2.00000
16 -8.0823 2.00000
17 -7.8846 2.00000
18 -7.6546 2.00000
19 -7.2288 2.00000
20 -6.8050 2.00000
21 -6.6795 2.00000
22 -6.4521 2.00002
23 -6.4009 2.00011
24 -6.0796 2.05625
25 -5.9350 1.96197
26 -0.0010 0.00000
27 0.2625 0.00000
28 0.6176 0.00000
29 0.6493 0.00000
30 0.7952 0.00000
31 1.0575 0.00000
32 1.2227 0.00000
33 1.3102 0.00000
34 1.4883 0.00000
35 1.7188 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2145 2.00000
2 -24.0018 2.00000
3 -23.6292 2.00000
4 -23.3205 2.00000
5 -14.1271 2.00000
6 -13.3713 2.00000
7 -12.5824 2.00000
8 -11.6082 2.00000
9 -10.4647 2.00000
10 -9.7995 2.00000
11 -9.4599 2.00000
12 -9.1411 2.00000
13 -8.9767 2.00000
14 -8.7339 2.00000
15 -8.3157 2.00000
16 -8.0865 2.00000
17 -7.8859 2.00000
18 -7.6556 2.00000
19 -7.2278 2.00000
20 -6.8030 2.00000
21 -6.6787 2.00000
22 -6.4503 2.00002
23 -6.3998 2.00011
24 -6.0795 2.05629
25 -5.9302 1.94745
26 0.0163 0.00000
27 0.3008 0.00000
28 0.5388 0.00000
29 0.7536 0.00000
30 0.8924 0.00000
31 1.0902 0.00000
32 1.1991 0.00000
33 1.3246 0.00000
34 1.3915 0.00000
35 1.6755 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
13.685 -16.769 -0.027 -0.016 0.002 0.035 0.021 -0.003
-16.769 20.576 0.035 0.021 -0.003 -0.044 -0.026 0.003
-0.027 0.035 -10.249 0.025 -0.048 12.660 -0.033 0.064
-0.016 0.021 0.025 -10.261 0.067 -0.033 12.676 -0.090
0.002 -0.003 -0.048 0.067 -10.340 0.064 -0.090 12.781
0.035 -0.044 12.660 -0.033 0.064 -15.557 0.045 -0.086
0.021 -0.026 -0.033 12.676 -0.090 0.045 -15.579 0.121
-0.003 0.003 0.064 -0.090 12.781 -0.086 0.121 -15.720
total augmentation occupancy for first ion, spin component: 1
3.027 0.582 0.095 0.056 -0.008 0.038 0.023 -0.003
0.582 0.140 0.088 0.053 -0.007 0.017 0.010 -0.001
0.095 0.088 2.277 -0.049 0.100 0.281 -0.034 0.066
0.056 0.053 -0.049 2.308 -0.138 -0.034 0.298 -0.093
-0.008 -0.007 0.100 -0.138 2.458 0.066 -0.093 0.404
0.038 0.017 0.281 -0.034 0.066 0.039 -0.010 0.019
0.023 0.010 -0.034 0.298 -0.093 -0.010 0.045 -0.026
-0.003 -0.001 0.066 -0.093 0.404 0.019 -0.026 0.075
------------------------ 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 -76.90738 873.37062 50.40026 50.57983 -117.16913 -595.91632
Hartree 692.23885 1336.62817 789.01227 20.27916 -60.50472 -444.80300
E(xc) -204.37461 -203.66335 -204.20036 0.09499 -0.15886 -0.22143
Local -1203.80547 -2771.78846 -1414.68624 -67.76329 169.80327 1036.73465
n-local 16.18243 15.94572 16.88332 -0.06586 -0.19112 0.47233
augment 7.88267 7.07238 6.90169 -0.10513 0.37993 -0.14334
Kinetic 758.10004 732.45457 745.12231 -3.23650 7.60770 4.11830
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1503945 -2.4472983 -3.0336828 -0.2167978 -0.2329300 0.2412006
in kB -5.0474906 -3.9210058 -4.8604978 -0.3473485 -0.3731951 0.3864462
external PRESSURE = -4.6096647 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
-----------------------------------------------------------------------------------------------
-.330E+02 0.152E+03 0.561E+02 0.339E+02 -.163E+03 -.628E+02 -.864E+00 0.112E+02 0.671E+01 -.601E-04 -.178E-03 -.112E-03
-.190E+02 -.425E+02 0.126E+03 0.409E+01 0.388E+02 -.138E+03 0.149E+02 0.357E+01 0.113E+02 -.391E-03 -.225E-03 -.364E-03
0.451E+02 0.802E+02 -.148E+03 -.391E+02 -.870E+02 0.162E+03 -.599E+01 0.668E+01 -.146E+02 -.329E-03 -.300E-03 0.130E-03
-.199E-02 -.180E+03 -.212E+02 0.294E+02 0.198E+03 0.372E+02 -.292E+02 -.185E+02 -.158E+02 -.456E-03 0.193E-03 0.143E-04
0.944E+02 0.144E+03 0.468E+01 -.968E+02 -.147E+03 -.483E+01 0.240E+01 0.283E+01 0.283E+00 -.445E-03 -.339E-04 0.412E-03
-.156E+03 0.672E+02 0.288E+02 0.160E+03 -.679E+02 -.287E+02 -.387E+01 0.630E+00 -.253E-01 0.106E-03 0.598E-03 -.425E-03
0.956E+02 -.463E+02 -.137E+03 -.974E+02 0.478E+02 0.139E+03 0.182E+01 -.150E+01 -.203E+01 -.139E-03 -.402E-03 0.112E-03
-.473E+02 -.143E+03 0.427E+02 0.482E+02 0.146E+03 -.428E+02 -.740E+00 -.312E+01 -.564E-01 -.197E-03 -.519E-03 -.334E-04
0.293E+01 0.454E+02 -.215E+02 -.255E+01 -.482E+02 0.230E+02 -.380E+00 0.279E+01 -.153E+01 -.739E-04 -.563E-04 0.592E-05
0.435E+02 0.164E+02 0.272E+02 -.459E+02 -.164E+02 -.292E+02 0.248E+01 0.412E-01 0.191E+01 -.579E-04 -.327E-04 0.188E-04
-.294E+02 0.288E+02 0.350E+02 0.307E+02 -.305E+02 -.374E+02 -.125E+01 0.173E+01 0.239E+01 0.292E-04 -.328E-04 0.214E-05
-.436E+02 0.166E+01 -.282E+02 0.457E+02 -.118E+01 0.305E+02 -.203E+01 -.507E+00 -.235E+01 0.482E-04 -.153E-04 -.260E-04
0.489E+02 -.503E+01 -.149E+02 -.520E+02 0.502E+01 0.151E+02 0.313E+01 0.299E-01 -.162E+00 -.341E-04 -.151E-04 0.151E-04
-.840E+01 -.141E+02 -.470E+02 0.980E+01 0.149E+02 0.498E+02 -.140E+01 -.751E+00 -.283E+01 -.321E-04 0.949E-05 0.462E-04
0.247E+02 -.300E+02 0.187E+02 -.275E+02 0.315E+02 -.193E+02 0.273E+01 -.138E+01 0.620E+00 -.210E-04 0.299E-04 0.843E-05
-.278E+02 -.194E+02 0.303E+02 0.297E+02 0.200E+02 -.326E+02 -.199E+01 -.644E+00 0.224E+01 -.159E-04 0.245E-04 -.911E-05
-.247E+02 -.270E+02 -.241E+02 0.259E+02 0.280E+02 0.268E+02 -.121E+01 -.104E+01 -.267E+01 -.339E-04 0.361E-04 -.192E-04
0.518E+02 -.305E+02 0.806E+02 -.556E+02 0.317E+02 -.883E+02 0.369E+01 -.111E+01 0.753E+01 -.128E-03 0.547E-04 -.185E-03
-----------------------------------------------------------------------------------------------
0.178E+02 -.101E+01 0.917E+01 -.114E-12 -.675E-13 -.284E-13 -.178E+02 0.101E+01 -.918E+01 -.223E-02 -.863E-03 -.410E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57126 2.67074 4.87801 -0.007998 -0.016778 -0.003507
5.37337 4.93932 3.68882 0.013743 -0.069390 -0.003567
3.03731 3.55152 6.94676 0.054928 -0.155944 -0.115525
3.07547 6.21213 6.31973 0.127703 0.027112 0.180854
3.24019 2.40103 5.79192 -0.003358 0.064221 0.133451
5.85939 3.49744 4.29737 -0.077990 0.001114 0.009333
2.53622 5.05680 7.37386 0.007081 0.033528 -0.022485
5.64122 6.56415 3.63925 0.201678 0.032553 -0.058745
3.41395 1.10438 6.49578 -0.002012 -0.016353 -0.026590
2.05563 2.38872 4.88501 0.009903 0.003518 -0.002132
6.44381 2.69285 3.19342 0.014109 -0.014697 0.026591
6.82570 3.73780 5.40485 0.046874 -0.021509 0.018394
1.04683 5.04483 7.44201 -0.008441 0.021276 -0.010847
3.17238 5.39721 8.66696 -0.007192 -0.002050 0.034438
4.33633 7.21522 3.35558 -0.071085 0.093542 0.014152
6.61208 6.87717 2.54300 -0.089179 -0.005586 0.008189
6.22415 7.05851 4.92122 -0.065165 -0.008895 0.024411
2.63557 6.31538 5.46702 -0.143598 0.034338 -0.206414
-----------------------------------------------------------------------------------
total drift: 0.006654 -0.003332 -0.017349
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4132926831 eV
energy without entropy= -90.4369925019 energy(sigma->0) = -90.42119262
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.984 0.004 4.221
2 1.234 2.975 0.005 4.214
3 1.235 2.976 0.005 4.216
4 1.245 2.949 0.011 4.204
5 0.669 0.955 0.310 1.934
6 0.670 0.959 0.311 1.940
7 0.675 0.963 0.301 1.939
8 0.687 0.979 0.204 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.220
User time (sec): 161.320
System time (sec): 0.900
Elapsed time (sec): 162.664
Maximum memory used (kb): 890156.
Average memory used (kb): N/A
Minor page faults: 174492
Major page faults: 0
Voluntary context switches: 5068