iterations/neb0_image01_iter159_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 03:54:17
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.465 0.252 0.477- 5 1.64 6 1.64
2 0.556 0.476 0.354- 6 1.64 8 1.64
3 0.325 0.378 0.670- 5 1.64 7 1.65
4 0.267 0.643 0.629- 18 0.97 7 1.65
5 0.327 0.251 0.566- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.598 0.336 0.427- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.257 0.514 0.732- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.537 0.639 0.364- 15 1.48 16 1.49 17 1.50 2 1.64
9 0.326 0.125 0.644- 5 1.48
10 0.211 0.260 0.473- 5 1.49
11 0.667 0.252 0.327- 6 1.48
12 0.684 0.366 0.545- 6 1.49
13 0.111 0.493 0.751- 7 1.48
14 0.329 0.540 0.859- 7 1.49
15 0.399 0.674 0.324- 8 1.48
16 0.637 0.707 0.276- 8 1.49
17 0.559 0.686 0.505- 8 1.50
18 0.355 0.679 0.609- 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)
0.464997370 0.252347230 0.476737250
0.556057650 0.476375090 0.354393470
0.325405940 0.377551410 0.669941150
0.267269840 0.642725100 0.628761800
0.327361840 0.251041340 0.565806650
0.597540400 0.335565450 0.427392830
0.256934190 0.514145650 0.731544770
0.537338520 0.639495140 0.364028980
0.325534570 0.124794130 0.643795580
0.211358970 0.259874560 0.473442800
0.667430570 0.251996160 0.327063540
0.683904460 0.366128030 0.544686890
0.111293950 0.493187030 0.750512850
0.328701860 0.540208570 0.859286420
0.398704760 0.674161710 0.323852130
0.636572260 0.707212270 0.275844400
0.558730870 0.686469310 0.505129720
0.354947950 0.679239690 0.608836690
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)
0.46499737 0.25234723 0.47673725
0.55605765 0.47637509 0.35439347
0.32540594 0.37755141 0.66994115
0.26726984 0.64272510 0.62876180
0.32736184 0.25104134 0.56580665
0.59754040 0.33556545 0.42739283
0.25693419 0.51414565 0.73154477
0.53733852 0.63949514 0.36402898
0.32553457 0.12479413 0.64379558
0.21135897 0.25987456 0.47344280
0.66743057 0.25199616 0.32706354
0.68390446 0.36612803 0.54468689
0.11129395 0.49318703 0.75051285
0.32870186 0.54020857 0.85928642
0.39870476 0.67416171 0.32385213
0.63657226 0.70721227 0.27584440
0.55873087 0.68646931 0.50512972
0.35494795 0.67923969 0.60883669
position of ions in cartesian coordinates (Angst):
4.64997370 2.52347230 4.76737250
5.56057650 4.76375090 3.54393470
3.25405940 3.77551410 6.69941150
2.67269840 6.42725100 6.28761800
3.27361840 2.51041340 5.65806650
5.97540400 3.35565450 4.27392830
2.56934190 5.14145650 7.31544770
5.37338520 6.39495140 3.64028980
3.25534570 1.24794130 6.43795580
2.11358970 2.59874560 4.73442800
6.67430570 2.51996160 3.27063540
6.83904460 3.66128030 5.44686890
1.11293950 4.93187030 7.50512850
3.28701860 5.40208570 8.59286420
3.98704760 6.74161710 3.23852130
6.36572260 7.07212270 2.75844400
5.58730870 6.86469310 5.05129720
3.54947950 6.79239690 6.08836690
--------------------------------------------------------------------------------------------------------
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 1338
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3661198E+03 (-0.1430172E+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 = 844.19381063
-Hartree energ DENC = -2638.10403248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88480448
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00069950
eigenvalues EBANDS = -272.58028862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.11981150 eV
energy without entropy = 366.11911200 energy(sigma->0) = 366.11957833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3628901E+03 (-0.3500171E+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 = 844.19381063
-Hartree energ DENC = -2638.10403248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88480448
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00323021
eigenvalues EBANDS = -635.47290356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.22972727 eV
energy without entropy = 3.22649706 energy(sigma->0) = 3.22865053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.9879529E+02 (-0.9844702E+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 = 844.19381063
-Hartree energ DENC = -2638.10403248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88480448
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02263187
eigenvalues EBANDS = -734.28759076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56555827 eV
energy without entropy = -95.58819014 energy(sigma->0) = -95.57310223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4675475E+01 (-0.4664153E+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 = 844.19381063
-Hartree energ DENC = -2638.10403248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88480448
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02997416
eigenvalues EBANDS = -738.97040818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24103340 eV
energy without entropy = -100.27100756 energy(sigma->0) = -100.25102479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9322811E-01 (-0.9317992E-01)
number of electron 49.9999894 magnetization
augmentation part 2.6724123 magnetization
Broyden mixing:
rms(total) = 0.22261E+01 rms(broyden)= 0.22251E+01
rms(prec ) = 0.27358E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.19381063
-Hartree energ DENC = -2638.10403248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88480448
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02956624
eigenvalues EBANDS = -739.06322837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33426151 eV
energy without entropy = -100.36382775 energy(sigma->0) = -100.34411692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8643749E+01 (-0.3097341E+01)
number of electron 49.9999910 magnetization
augmentation part 2.1093030 magnetization
Broyden mixing:
rms(total) = 0.11692E+01 rms(broyden)= 0.11688E+01
rms(prec ) = 0.13016E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1706
1.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.19381063
-Hartree energ DENC = -2741.06698381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66274943
PAW double counting = 3111.43493111 -3049.85213799
entropy T*S EENTRO = 0.02526436
eigenvalues EBANDS = -632.72329789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69051298 eV
energy without entropy = -91.71577734 energy(sigma->0) = -91.69893443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8111457E+00 (-0.1826205E+00)
number of electron 49.9999912 magnetization
augmentation part 2.0228519 magnetization
Broyden mixing:
rms(total) = 0.48435E+00 rms(broyden)= 0.48428E+00
rms(prec ) = 0.58925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2668
1.1385 1.3951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.19381063
-Hartree energ DENC = -2767.26804546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.76284289
PAW double counting = 4745.48359564 -4684.01310357
entropy T*S EENTRO = 0.02339412
eigenvalues EBANDS = -607.69701275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87936731 eV
energy without entropy = -90.90276142 energy(sigma->0) = -90.88716534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3761877E+00 (-0.5553559E-01)
number of electron 49.9999911 magnetization
augmentation part 2.0456261 magnetization
Broyden mixing:
rms(total) = 0.16639E+00 rms(broyden)= 0.16638E+00
rms(prec ) = 0.22534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.2008 1.1028 1.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.19381063
-Hartree energ DENC = -2782.22068202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00977495
PAW double counting = 5472.05524873 -5410.58795910
entropy T*S EENTRO = 0.02074055
eigenvalues EBANDS = -593.60926452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50317958 eV
energy without entropy = -90.52392013 energy(sigma->0) = -90.51009310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8145978E-01 (-0.1314972E-01)
number of electron 49.9999911 magnetization
augmentation part 2.0491491 magnetization
Broyden mixing:
rms(total) = 0.42302E-01 rms(broyden)= 0.42279E-01
rms(prec ) = 0.83216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5354
2.3920 1.1104 1.1104 1.5287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.19381063
-Hartree energ DENC = -2797.91265588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02767465
PAW double counting = 5777.67928034 -5716.26741153
entropy T*S EENTRO = 0.01955362
eigenvalues EBANDS = -578.79712282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42171980 eV
energy without entropy = -90.44127342 energy(sigma->0) = -90.42823767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4535526E-02 (-0.4769047E-02)
number of electron 49.9999912 magnetization
augmentation part 2.0380595 magnetization
Broyden mixing:
rms(total) = 0.32425E-01 rms(broyden)= 0.32411E-01
rms(prec ) = 0.53932E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5475
2.2741 2.2741 0.9258 1.1319 1.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.19381063
-Hartree energ DENC = -2806.59476442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40064833
PAW double counting = 5816.08757960 -5754.69150684
entropy T*S EENTRO = 0.01879464
eigenvalues EBANDS = -570.46689741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41718428 eV
energy without entropy = -90.43597892 energy(sigma->0) = -90.42344916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4141954E-02 (-0.8344701E-03)
number of electron 49.9999912 magnetization
augmentation part 2.0419133 magnetization
Broyden mixing:
rms(total) = 0.11823E-01 rms(broyden)= 0.11820E-01
rms(prec ) = 0.30402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5491
2.6594 1.9613 1.0039 1.2368 1.2165 1.2165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.19381063
-Hartree energ DENC = -2807.15144577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32522107
PAW double counting = 5757.56253529 -5696.13057382
entropy T*S EENTRO = 0.01854251
eigenvalues EBANDS = -569.87456733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42132623 eV
energy without entropy = -90.43986874 energy(sigma->0) = -90.42750707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3246601E-02 (-0.6281837E-03)
number of electron 49.9999912 magnetization
augmentation part 2.0452430 magnetization
Broyden mixing:
rms(total) = 0.13037E-01 rms(broyden)= 0.13029E-01
rms(prec ) = 0.22990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5093
2.6075 2.6075 0.9561 1.1320 1.1320 1.0650 1.0650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.19381063
-Hartree energ DENC = -2809.69374141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40871698
PAW double counting = 5762.22412395 -5700.78319879
entropy T*S EENTRO = 0.01814678
eigenvalues EBANDS = -567.42758216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42457283 eV
energy without entropy = -90.44271961 energy(sigma->0) = -90.43062176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2490785E-02 (-0.1528315E-03)
number of electron 49.9999912 magnetization
augmentation part 2.0434123 magnetization
Broyden mixing:
rms(total) = 0.77291E-02 rms(broyden)= 0.77276E-02
rms(prec ) = 0.14666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6325
3.2494 2.5776 1.9153 0.9272 1.0859 1.0859 1.1095 1.1095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.19381063
-Hartree energ DENC = -2810.65339444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40528968
PAW double counting = 5746.76002363 -5685.31719388
entropy T*S EENTRO = 0.01802902
eigenvalues EBANDS = -566.46877945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42706362 eV
energy without entropy = -90.44509264 energy(sigma->0) = -90.43307329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3218368E-02 (-0.1595553E-03)
number of electron 49.9999912 magnetization
augmentation part 2.0418266 magnetization
Broyden mixing:
rms(total) = 0.72694E-02 rms(broyden)= 0.72660E-02
rms(prec ) = 0.10478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6988
4.3095 2.4197 2.4197 1.1546 1.1546 1.0485 0.8761 0.9532 0.9532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.19381063
-Hartree energ DENC = -2812.12482562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44250555
PAW double counting = 5756.26076207 -5694.81824740
entropy T*S EENTRO = 0.01780470
eigenvalues EBANDS = -565.03724311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43028198 eV
energy without entropy = -90.44808668 energy(sigma->0) = -90.43621688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1508193E-02 (-0.2877720E-04)
number of electron 49.9999912 magnetization
augmentation part 2.0411453 magnetization
Broyden mixing:
rms(total) = 0.55963E-02 rms(broyden)= 0.55955E-02
rms(prec ) = 0.79012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7045
4.7426 2.5016 2.5016 1.0576 1.0576 1.1407 1.1407 1.0547 0.9239 0.9239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.19381063
-Hartree energ DENC = -2812.59464123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45523334
PAW double counting = 5758.66890355 -5697.22797761
entropy T*S EENTRO = 0.01769819
eigenvalues EBANDS = -564.57996823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43179018 eV
energy without entropy = -90.44948836 energy(sigma->0) = -90.43768957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1346842E-02 (-0.1126658E-03)
number of electron 49.9999912 magnetization
augmentation part 2.0433719 magnetization
Broyden mixing:
rms(total) = 0.39318E-02 rms(broyden)= 0.39256E-02
rms(prec ) = 0.55093E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8171
5.7712 2.7332 2.6557 1.7196 1.0279 1.0279 1.1011 1.1011 0.9926 0.9926
0.8656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.19381063
-Hartree energ DENC = -2812.50194819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44035319
PAW double counting = 5752.53301761 -5691.08789508
entropy T*S EENTRO = 0.01771210
eigenvalues EBANDS = -564.66333847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43313702 eV
energy without entropy = -90.45084912 energy(sigma->0) = -90.43904105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.8463676E-03 (-0.1474768E-04)
number of electron 49.9999912 magnetization
augmentation part 2.0432785 magnetization
Broyden mixing:
rms(total) = 0.33699E-02 rms(broyden)= 0.33697E-02
rms(prec ) = 0.42079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8401
6.3415 2.9712 2.2931 2.2931 1.0136 1.0136 1.1149 1.1149 1.0369 1.0369
0.9798 0.8717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.19381063
-Hartree energ DENC = -2812.56849140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43872929
PAW double counting = 5753.21131073 -5691.76730815
entropy T*S EENTRO = 0.01771948
eigenvalues EBANDS = -564.59490516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43398339 eV
energy without entropy = -90.45170286 energy(sigma->0) = -90.43988988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3120149E-03 (-0.6555612E-05)
number of electron 49.9999912 magnetization
augmentation part 2.0432829 magnetization
Broyden mixing:
rms(total) = 0.21427E-02 rms(broyden)= 0.21424E-02
rms(prec ) = 0.27270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9462
6.9926 3.5625 2.5624 2.1788 1.8050 1.0601 1.0601 1.1307 1.1307 1.0191
1.0191 0.8897 0.8897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.19381063
-Hartree energ DENC = -2812.50957284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43354358
PAW double counting = 5753.32083038 -5691.87596839
entropy T*S EENTRO = 0.01768700
eigenvalues EBANDS = -564.64977696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43429540 eV
energy without entropy = -90.45198241 energy(sigma->0) = -90.44019107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2215260E-03 (-0.1180576E-04)
number of electron 49.9999912 magnetization
augmentation part 2.0424129 magnetization
Broyden mixing:
rms(total) = 0.97625E-03 rms(broyden)= 0.97389E-03
rms(prec ) = 0.12185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9112
7.1934 3.9811 2.6130 2.1592 1.7341 1.0453 1.0453 1.0945 1.0945 1.1070
1.1070 0.9681 0.8469 0.7669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.19381063
-Hartree energ DENC = -2812.58981681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43909196
PAW double counting = 5758.23613824 -5696.79259832
entropy T*S EENTRO = 0.01765945
eigenvalues EBANDS = -564.57395326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43451693 eV
energy without entropy = -90.45217637 energy(sigma->0) = -90.44040341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2517060E-04 (-0.1326755E-05)
number of electron 49.9999912 magnetization
augmentation part 2.0424692 magnetization
Broyden mixing:
rms(total) = 0.94941E-03 rms(broyden)= 0.94928E-03
rms(prec ) = 0.11475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8834
7.3025 3.9873 2.6098 2.0042 2.0042 1.0860 1.0860 1.1719 1.1719 1.1768
1.1768 0.9716 0.8596 0.8210 0.8210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.19381063
-Hartree energ DENC = -2812.57176097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43795658
PAW double counting = 5757.40856001 -5695.96480327
entropy T*S EENTRO = 0.01767140
eigenvalues EBANDS = -564.59112767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43454210 eV
energy without entropy = -90.45221350 energy(sigma->0) = -90.44043256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.3838843E-04 (-0.8919603E-06)
number of electron 49.9999912 magnetization
augmentation part 2.0425509 magnetization
Broyden mixing:
rms(total) = 0.75399E-03 rms(broyden)= 0.75385E-03
rms(prec ) = 0.95276E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8906
7.5048 4.2132 2.5495 2.5495 2.0748 1.0862 1.0862 1.0632 1.0632 1.2637
1.1463 1.1463 0.8943 0.8943 0.9022 0.8119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.19381063
-Hartree energ DENC = -2812.56797234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43803526
PAW double counting = 5756.25385221 -5694.81019829
entropy T*S EENTRO = 0.01768841
eigenvalues EBANDS = -564.59494757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43458049 eV
energy without entropy = -90.45226890 energy(sigma->0) = -90.44047662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1687896E-04 (-0.3875440E-06)
number of electron 49.9999912 magnetization
augmentation part 2.0425449 magnetization
Broyden mixing:
rms(total) = 0.45342E-03 rms(broyden)= 0.45336E-03
rms(prec ) = 0.57562E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8997
7.6605 4.5204 2.7995 2.7995 2.0756 1.5554 1.0684 1.0684 1.1103 1.1103
1.1053 1.1053 0.9245 0.9245 0.8987 0.8424 0.7255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.19381063
-Hartree energ DENC = -2812.55731481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43755302
PAW double counting = 5755.69502683 -5694.25126598
entropy T*S EENTRO = 0.01768280
eigenvalues EBANDS = -564.60524106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43459737 eV
energy without entropy = -90.45228017 energy(sigma->0) = -90.44049163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5538334E-05 (-0.9483588E-06)
number of electron 49.9999912 magnetization
augmentation part 2.0425449 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.19381063
-Hartree energ DENC = -2812.54721827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43696639
PAW double counting = 5755.40797793 -5693.96398442
entropy T*S EENTRO = 0.01767278
eigenvalues EBANDS = -564.61497914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43460290 eV
energy without entropy = -90.45227568 energy(sigma->0) = -90.44049383
--------------------------------------------------------------------------------------------------------
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 -79.7007 2 -79.7605 3 -79.6633 4 -79.6171 5 -93.1022
6 -93.1214 7 -92.9521 8 -92.9132 9 -39.6610 10 -39.6557
11 -39.6668 12 -39.6565 13 -39.6069 14 -39.5549 15 -39.8358
16 -39.8667 17 -39.9577 18 -43.9121
E-fermi : -5.8120 XC(G=0): -2.6555 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2185 2.00000
2 -24.0371 2.00000
3 -23.7018 2.00000
4 -23.3586 2.00000
5 -14.1263 2.00000
6 -13.4340 2.00000
7 -12.6600 2.00000
8 -11.6279 2.00000
9 -10.6249 2.00000
10 -9.7330 2.00000
11 -9.4776 2.00000
12 -9.2573 2.00000
13 -9.0503 2.00000
14 -8.6185 2.00000
15 -8.4704 2.00000
16 -8.2361 2.00000
17 -7.9460 2.00000
18 -7.7870 2.00000
19 -7.1433 2.00000
20 -6.9229 2.00000
21 -6.7742 2.00000
22 -6.5869 2.00000
23 -6.3305 2.00152
24 -6.2009 2.01905
25 -5.9715 1.97871
26 -0.0279 0.00000
27 0.0472 0.00000
28 0.5334 0.00000
29 0.6533 0.00000
30 0.7235 0.00000
31 1.0797 0.00000
32 1.3750 0.00000
33 1.4935 0.00000
34 1.6342 0.00000
35 1.6543 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2190 2.00000
2 -24.0377 2.00000
3 -23.7022 2.00000
4 -23.3591 2.00000
5 -14.1265 2.00000
6 -13.4343 2.00000
7 -12.6606 2.00000
8 -11.6282 2.00000
9 -10.6245 2.00000
10 -9.7327 2.00000
11 -9.4801 2.00000
12 -9.2577 2.00000
13 -9.0501 2.00000
14 -8.6190 2.00000
15 -8.4705 2.00000
16 -8.2357 2.00000
17 -7.9471 2.00000
18 -7.7877 2.00000
19 -7.1456 2.00000
20 -6.9248 2.00000
21 -6.7748 2.00000
22 -6.5878 2.00000
23 -6.3326 2.00144
24 -6.1957 2.02063
25 -5.9768 1.99169
26 0.0007 0.00000
27 0.1488 0.00000
28 0.5827 0.00000
29 0.6655 0.00000
30 0.7711 0.00000
31 0.9230 0.00000
32 1.2335 0.00000
33 1.4280 0.00000
34 1.6235 0.00000
35 1.6971 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2190 2.00000
2 -24.0377 2.00000
3 -23.7022 2.00000
4 -23.3591 2.00000
5 -14.1262 2.00000
6 -13.4341 2.00000
7 -12.6615 2.00000
8 -11.6285 2.00000
9 -10.6229 2.00000
10 -9.7339 2.00000
11 -9.4782 2.00000
12 -9.2580 2.00000
13 -9.0500 2.00000
14 -8.6173 2.00000
15 -8.4739 2.00000
16 -8.2382 2.00000
17 -7.9501 2.00000
18 -7.7871 2.00000
19 -7.1425 2.00000
20 -6.9251 2.00000
21 -6.7781 2.00000
22 -6.5863 2.00000
23 -6.3268 2.00165
24 -6.2010 2.01904
25 -5.9672 1.96712
26 -0.0103 0.00000
27 0.0700 0.00000
28 0.5015 0.00000
29 0.6612 0.00000
30 0.9562 0.00000
31 0.9701 0.00000
32 1.0787 0.00000
33 1.4146 0.00000
34 1.5671 0.00000
35 1.7063 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2191 2.00000
2 -24.0377 2.00000
3 -23.7022 2.00000
4 -23.3591 2.00000
5 -14.1266 2.00000
6 -13.4340 2.00000
7 -12.6606 2.00000
8 -11.6286 2.00000
9 -10.6247 2.00000
10 -9.7336 2.00000
11 -9.4787 2.00000
12 -9.2592 2.00000
13 -9.0486 2.00000
14 -8.6174 2.00000
15 -8.4711 2.00000
16 -8.2376 2.00000
17 -7.9473 2.00000
18 -7.7875 2.00000
19 -7.1447 2.00000
20 -6.9218 2.00000
21 -6.7751 2.00000
22 -6.5869 2.00000
23 -6.3321 2.00146
24 -6.2032 2.01841
25 -5.9722 1.98044
26 -0.0041 0.00000
27 0.1674 0.00000
28 0.4695 0.00000
29 0.6765 0.00000
30 0.7837 0.00000
31 0.9996 0.00000
32 1.1769 0.00000
33 1.4100 0.00000
34 1.5781 0.00000
35 1.6627 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2190 2.00000
2 -24.0377 2.00000
3 -23.7023 2.00000
4 -23.3590 2.00000
5 -14.1262 2.00000
6 -13.4341 2.00000
7 -12.6616 2.00000
8 -11.6283 2.00000
9 -10.6223 2.00000
10 -9.7332 2.00000
11 -9.4803 2.00000
12 -9.2580 2.00000
13 -9.0494 2.00000
14 -8.6172 2.00000
15 -8.4737 2.00000
16 -8.2374 2.00000
17 -7.9505 2.00000
18 -7.7871 2.00000
19 -7.1443 2.00000
20 -6.9258 2.00000
21 -6.7777 2.00000
22 -6.5865 2.00000
23 -6.3283 2.00160
24 -6.1951 2.02083
25 -5.9715 1.97883
26 0.0178 0.00000
27 0.1331 0.00000
28 0.5880 0.00000
29 0.7227 0.00000
30 0.8450 0.00000
31 1.0257 0.00000
32 1.1978 0.00000
33 1.2580 0.00000
34 1.4684 0.00000
35 1.5520 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2190 2.00000
2 -24.0376 2.00000
3 -23.7022 2.00000
4 -23.3591 2.00000
5 -14.1263 2.00000
6 -13.4338 2.00000
7 -12.6618 2.00000
8 -11.6286 2.00000
9 -10.6225 2.00000
10 -9.7341 2.00000
11 -9.4789 2.00000
12 -9.2596 2.00000
13 -9.0480 2.00000
14 -8.6157 2.00000
15 -8.4743 2.00000
16 -8.2392 2.00000
17 -7.9507 2.00000
18 -7.7870 2.00000
19 -7.1431 2.00000
20 -6.9230 2.00000
21 -6.7781 2.00000
22 -6.5855 2.00000
23 -6.3280 2.00161
24 -6.2024 2.01863
25 -5.9668 1.96608
26 0.0255 0.00000
27 0.1423 0.00000
28 0.5225 0.00000
29 0.6880 0.00000
30 0.8265 0.00000
31 1.0162 0.00000
32 1.1070 0.00000
33 1.2884 0.00000
34 1.4581 0.00000
35 1.7542 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2188 2.00000
2 -24.0377 2.00000
3 -23.7022 2.00000
4 -23.3592 2.00000
5 -14.1266 2.00000
6 -13.4340 2.00000
7 -12.6607 2.00000
8 -11.6283 2.00000
9 -10.6241 2.00000
10 -9.7328 2.00000
11 -9.4806 2.00000
12 -9.2593 2.00000
13 -9.0480 2.00000
14 -8.6172 2.00000
15 -8.4709 2.00000
16 -8.2367 2.00000
17 -7.9477 2.00000
18 -7.7877 2.00000
19 -7.1464 2.00000
20 -6.9227 2.00000
21 -6.7747 2.00000
22 -6.5871 2.00000
23 -6.3337 2.00141
24 -6.1971 2.02021
25 -5.9764 1.99080
26 0.0130 0.00000
27 0.2456 0.00000
28 0.6169 0.00000
29 0.6711 0.00000
30 0.8065 0.00000
31 0.9846 0.00000
32 1.1884 0.00000
33 1.2668 0.00000
34 1.3927 0.00000
35 1.5629 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2186 2.00000
2 -24.0373 2.00000
3 -23.7017 2.00000
4 -23.3587 2.00000
5 -14.1261 2.00000
6 -13.4336 2.00000
7 -12.6615 2.00000
8 -11.6280 2.00000
9 -10.6216 2.00000
10 -9.7330 2.00000
11 -9.4806 2.00000
12 -9.2592 2.00000
13 -9.0469 2.00000
14 -8.6151 2.00000
15 -8.4737 2.00000
16 -8.2379 2.00000
17 -7.9507 2.00000
18 -7.7866 2.00000
19 -7.1444 2.00000
20 -6.9232 2.00000
21 -6.7773 2.00000
22 -6.5854 2.00000
23 -6.3288 2.00158
24 -6.1959 2.02058
25 -5.9707 1.97667
26 0.0500 0.00000
27 0.1998 0.00000
28 0.5826 0.00000
29 0.6693 0.00000
30 0.9480 0.00000
31 1.0858 0.00000
32 1.1396 0.00000
33 1.2815 0.00000
34 1.4209 0.00000
35 1.5417 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
13.682 -16.765 -0.040 -0.019 0.003 0.050 0.024 -0.003
-16.765 20.571 0.050 0.025 -0.003 -0.063 -0.031 0.004
-0.040 0.050 -10.248 0.015 -0.038 12.659 -0.020 0.051
-0.019 0.025 0.015 -10.256 0.064 -0.020 12.670 -0.086
0.003 -0.003 -0.038 0.064 -10.347 0.051 -0.086 12.792
0.050 -0.063 12.659 -0.020 0.051 -15.556 0.026 -0.068
0.024 -0.031 -0.020 12.670 -0.086 0.026 -15.571 0.115
-0.003 0.004 0.051 -0.086 12.792 -0.068 0.115 -15.735
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.137 0.067 -0.010 0.055 0.027 -0.004
0.577 0.140 0.128 0.062 -0.008 0.025 0.012 -0.002
0.137 0.128 2.265 -0.028 0.076 0.277 -0.020 0.052
0.067 0.062 -0.028 2.297 -0.130 -0.020 0.291 -0.088
-0.010 -0.008 0.076 -0.130 2.467 0.052 -0.089 0.413
0.055 0.025 0.277 -0.020 0.052 0.038 -0.006 0.015
0.027 0.012 -0.020 0.291 -0.089 -0.006 0.043 -0.025
-0.004 -0.002 0.052 -0.088 0.413 0.015 -0.025 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 0.79696 893.25649 -49.86167 -54.35558 -57.76644 -602.82668
Hartree 726.25284 1339.83587 746.48025 -53.27461 -27.93944 -425.90975
E(xc) -204.17592 -203.64759 -204.48006 0.04308 -0.05481 -0.38533
Local -1300.50469 -2791.17877 -1291.01404 113.42441 81.31468 1012.00286
n-local 17.17236 16.54633 16.06753 0.50418 -0.75428 -0.22334
augment 6.83157 6.73998 8.15995 -0.46928 0.32513 0.70981
Kinetic 743.36244 728.20690 764.38902 -5.96627 4.76339 16.62029
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7313816 -2.7077277 -2.7259647 -0.0940624 -0.1117592 -0.0121434
in kB -4.3761576 -4.3382599 -4.3674789 -0.1507047 -0.1790581 -0.0194560
external PRESSURE = -4.3606321 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
-----------------------------------------------------------------------------------------------
-.291E+02 0.171E+03 0.567E+02 0.302E+02 -.187E+03 -.647E+02 -.104E+01 0.162E+02 0.790E+01 -.515E-04 0.960E-04 0.538E-03
-.551E+02 -.372E+02 0.141E+03 0.508E+02 0.322E+02 -.158E+03 0.434E+01 0.505E+01 0.167E+02 0.739E-03 0.430E-03 0.970E-03
0.137E+02 0.524E+02 -.127E+03 -.905E+00 -.538E+02 0.136E+03 -.127E+02 0.143E+01 -.913E+01 0.444E-04 -.224E-03 0.208E-03
0.105E+03 -.165E+03 0.191E+02 -.140E+03 0.176E+03 -.313E+02 0.347E+02 -.103E+02 0.121E+02 -.771E-03 0.694E-03 0.320E-03
0.110E+03 0.134E+03 -.287E+00 -.113E+03 -.136E+03 -.646E-02 0.286E+01 0.228E+01 0.313E+00 -.405E-03 -.204E-03 0.489E-03
-.157E+03 0.657E+02 0.154E+02 0.160E+03 -.666E+02 -.148E+02 -.382E+01 0.881E+00 -.562E+00 0.874E-03 -.127E-02 0.843E-03
0.815E+02 -.268E+02 -.144E+03 -.830E+02 0.281E+02 0.147E+03 0.156E+01 -.140E+01 -.266E+01 -.164E-03 0.799E-03 -.253E-03
-.203E+02 -.145E+03 0.401E+02 0.195E+02 0.148E+03 -.401E+02 0.807E+00 -.310E+01 0.375E-01 -.120E-03 0.195E-02 0.942E-04
0.948E+01 0.438E+02 -.239E+02 -.951E+01 -.466E+02 0.256E+02 0.399E-01 0.272E+01 -.168E+01 -.591E-04 -.957E-04 0.814E-04
0.442E+02 0.131E+02 0.280E+02 -.467E+02 -.129E+02 -.300E+02 0.248E+01 -.186E+00 0.198E+01 -.694E-04 -.296E-04 0.715E-04
-.327E+02 0.296E+02 0.314E+02 0.342E+02 -.314E+02 -.336E+02 -.152E+01 0.182E+01 0.220E+01 0.921E-04 -.121E-03 -.414E-04
-.418E+02 -.159E+00 -.310E+02 0.436E+02 0.799E+00 0.335E+02 -.184E+01 -.637E+00 -.249E+01 0.778E-04 -.176E-04 0.118E-03
0.481E+02 0.237E+01 -.192E+02 -.513E+02 -.280E+01 0.196E+02 0.315E+01 0.440E+00 -.410E+00 -.531E-04 0.531E-04 0.261E-04
-.112E+02 -.114E+02 -.463E+02 0.127E+02 0.120E+02 0.490E+02 -.152E+01 -.542E+00 -.272E+01 -.159E-05 0.741E-04 0.508E-04
0.298E+02 -.234E+02 0.229E+02 -.328E+02 0.242E+02 -.238E+02 0.298E+01 -.725E+00 0.855E+00 -.159E-04 0.114E-03 -.132E-04
-.267E+02 -.270E+02 0.256E+02 0.288E+02 0.284E+02 -.274E+02 -.209E+01 -.143E+01 0.186E+01 0.682E-05 0.110E-03 -.457E-04
-.184E+02 -.286E+02 -.248E+02 0.189E+02 0.295E+02 0.276E+02 -.507E+00 -.952E+00 -.277E+01 -.368E-05 0.106E-03 0.613E-04
-.705E+02 -.555E+02 0.130E+02 0.780E+02 0.589E+02 -.148E+02 -.737E+01 -.330E+01 0.186E+01 -.616E-03 -.140E-03 0.185E-03
-----------------------------------------------------------------------------------------------
-.204E+02 -.824E+01 -.234E+02 0.142E-13 0.497E-13 0.249E-13 0.205E+02 0.824E+01 0.234E+02 -.496E-03 0.232E-02 0.370E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64997 2.52347 4.76737 0.080082 0.031988 -0.043468
5.56058 4.76375 3.54393 -0.007648 0.049282 -0.022967
3.25406 3.77551 6.69941 0.020409 0.032974 0.026280
2.67270 6.42725 6.28762 -0.028914 -0.008245 -0.046962
3.27362 2.51041 5.65807 -0.010049 0.018358 0.019571
5.97540 3.35565 4.27393 0.009516 -0.057543 0.012145
2.56934 5.14146 7.31545 -0.007562 -0.096504 0.046566
5.37339 6.39495 3.64029 0.029707 -0.003858 0.022440
3.25535 1.24794 6.43796 0.002340 -0.038636 0.033227
2.11359 2.59875 4.73443 -0.068107 0.000376 -0.051487
6.67431 2.51996 3.27064 0.011946 -0.049810 -0.027611
6.83904 3.66128 5.44687 0.010139 0.002224 0.057270
1.11294 4.93187 7.50513 -0.034522 0.011108 0.008734
3.28702 5.40209 8.59286 0.002892 0.023600 0.012274
3.98705 6.74162 3.23852 -0.064811 0.050458 -0.061038
6.36572 7.07212 2.75844 -0.011799 -0.006975 0.004977
5.58731 6.86469 5.05130 -0.007685 -0.016432 0.004725
3.54948 6.79240 6.08837 0.074067 0.057635 0.005322
-----------------------------------------------------------------------------------
total drift: 0.006522 0.002248 0.004322
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4346029037 eV
energy without entropy= -90.4522756799 energy(sigma->0) = -90.44049383
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.977 0.005 4.217
2 1.233 2.977 0.005 4.215
3 1.235 2.977 0.004 4.217
4 1.246 2.946 0.011 4.202
5 0.671 0.961 0.310 1.942
6 0.671 0.960 0.310 1.941
7 0.675 0.962 0.302 1.939
8 0.687 0.980 0.205 1.872
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.08
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): 161.473
User time (sec): 160.601
System time (sec): 0.872
Elapsed time (sec): 161.651
Maximum memory used (kb): 889592.
Average memory used (kb): N/A
Minor page faults: 132267
Major page faults: 0
Voluntary context switches: 2751