./iterations/neb0_image01_iter89_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:37:40
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.242 0.473- 6 1.64 5 1.64
2 0.552 0.476 0.367- 6 1.64 8 1.64
3 0.332 0.380 0.659- 5 1.64 7 1.64
4 0.269 0.645 0.620- 18 0.96 7 1.66
5 0.328 0.249 0.560- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.332 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.263 0.515 0.723- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.531 0.638 0.373- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.320 0.126 0.643- 5 1.49
10 0.213 0.260 0.466- 5 1.49
11 0.671 0.256 0.325- 6 1.48
12 0.683 0.356 0.551- 6 1.49
13 0.119 0.489 0.747- 7 1.48
14 0.339 0.547 0.847- 7 1.49
15 0.389 0.671 0.344- 8 1.49
16 0.621 0.703 0.273- 8 1.49
17 0.565 0.690 0.510- 8 1.50
18 0.350 0.697 0.619- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467627990 0.241999420 0.473285560
0.551751640 0.475503740 0.366707690
0.331579240 0.379940080 0.659336270
0.269207720 0.644717570 0.620304040
0.328216500 0.249345030 0.559982840
0.598295230 0.331821990 0.430171660
0.262963100 0.514934090 0.723394960
0.531047660 0.638384140 0.373141510
0.319854540 0.126016920 0.642780830
0.213381840 0.259584240 0.465594280
0.671259870 0.256421020 0.325244330
0.682579440 0.356315910 0.550515570
0.118758270 0.489169350 0.747361110
0.339235480 0.546817100 0.846978030
0.388781820 0.670718820 0.343784880
0.620528760 0.703443380 0.273438150
0.565282720 0.690083190 0.509800270
0.349734300 0.697301910 0.619236000
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)
0.46762799 0.24199942 0.47328556
0.55175164 0.47550374 0.36670769
0.33157924 0.37994008 0.65933627
0.26920772 0.64471757 0.62030404
0.32821650 0.24934503 0.55998284
0.59829523 0.33182199 0.43017166
0.26296310 0.51493409 0.72339496
0.53104766 0.63838414 0.37314151
0.31985454 0.12601692 0.64278083
0.21338184 0.25958424 0.46559428
0.67125987 0.25642102 0.32524433
0.68257944 0.35631591 0.55051557
0.11875827 0.48916935 0.74736111
0.33923548 0.54681710 0.84697803
0.38878182 0.67071882 0.34378488
0.62052876 0.70344338 0.27343815
0.56528272 0.69008319 0.50980027
0.34973430 0.69730191 0.61923600
position of ions in cartesian coordinates (Angst):
4.67627990 2.41999420 4.73285560
5.51751640 4.75503740 3.66707690
3.31579240 3.79940080 6.59336270
2.69207720 6.44717570 6.20304040
3.28216500 2.49345030 5.59982840
5.98295230 3.31821990 4.30171660
2.62963100 5.14934090 7.23394960
5.31047660 6.38384140 3.73141510
3.19854540 1.26016920 6.42780830
2.13381840 2.59584240 4.65594280
6.71259870 2.56421020 3.25244330
6.82579440 3.56315910 5.50515570
1.18758270 4.89169350 7.47361110
3.39235480 5.46817100 8.46978030
3.88781820 6.70718820 3.43784880
6.20528760 7.03443380 2.73438150
5.65282720 6.90083190 5.09800270
3.49734300 6.97301910 6.19236000
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4067 (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) : 0.3667904E+03 (-0.1430014E+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 = 873.76768859
-Hartree energ DENC = -2667.82144907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89375964
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00635166
eigenvalues EBANDS = -271.76802272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.79044276 eV
energy without entropy = 366.79679442 energy(sigma->0) = 366.79255998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3633372E+03 (-0.3499572E+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 = 873.76768859
-Hartree energ DENC = -2667.82144907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89375964
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00254677
eigenvalues EBANDS = -635.11414681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.45321711 eV
energy without entropy = 3.45067034 energy(sigma->0) = 3.45236818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9920835E+02 (-0.9886785E+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 = 873.76768859
-Hartree energ DENC = -2667.82144907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89375964
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01997343
eigenvalues EBANDS = -734.33992529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.75513472 eV
energy without entropy = -95.77510815 energy(sigma->0) = -95.76179253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4462882E+01 (-0.4453713E+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 = 873.76768859
-Hartree energ DENC = -2667.82144907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89375964
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02570199
eigenvalues EBANDS = -738.80853598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21801684 eV
energy without entropy = -100.24371883 energy(sigma->0) = -100.22658417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8806641E-01 (-0.8801403E-01)
number of electron 50.0000110 magnetization
augmentation part 2.6738545 magnetization
Broyden mixing:
rms(total) = 0.22231E+01 rms(broyden)= 0.22221E+01
rms(prec ) = 0.27335E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.76768859
-Hartree energ DENC = -2667.82144907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89375964
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02526813
eigenvalues EBANDS = -738.89616853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30608326 eV
energy without entropy = -100.33135138 energy(sigma->0) = -100.31450597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8628261E+01 (-0.3119236E+01)
number of electron 50.0000095 magnetization
augmentation part 2.1101781 magnetization
Broyden mixing:
rms(total) = 0.11687E+01 rms(broyden)= 0.11683E+01
rms(prec ) = 0.13017E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1670
1.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.76768859
-Hartree energ DENC = -2770.86561297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66117482
PAW double counting = 3105.11755049 -3043.53348130
entropy T*S EENTRO = 0.01803059
eigenvalues EBANDS = -632.47832329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67782189 eV
energy without entropy = -91.69585248 energy(sigma->0) = -91.68383208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8121398E+00 (-0.1824304E+00)
number of electron 50.0000094 magnetization
augmentation part 2.0237234 magnetization
Broyden mixing:
rms(total) = 0.48415E+00 rms(broyden)= 0.48409E+00
rms(prec ) = 0.59028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
1.1377 1.3872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.76768859
-Hartree energ DENC = -2797.02403995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74807649
PAW double counting = 4728.81678339 -4667.34324936
entropy T*S EENTRO = 0.01667143
eigenvalues EBANDS = -607.48276382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86568204 eV
energy without entropy = -90.88235347 energy(sigma->0) = -90.87123918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3806186E+00 (-0.5545489E-01)
number of electron 50.0000094 magnetization
augmentation part 2.0466293 magnetization
Broyden mixing:
rms(total) = 0.16799E+00 rms(broyden)= 0.16798E+00
rms(prec ) = 0.22843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.2064 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.76768859
-Hartree energ DENC = -2812.07218554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99065592
PAW double counting = 5445.22839529 -5383.75814786
entropy T*S EENTRO = 0.01603337
eigenvalues EBANDS = -593.29265440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48506344 eV
energy without entropy = -90.50109682 energy(sigma->0) = -90.49040790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8533547E-01 (-0.1363009E-01)
number of electron 50.0000094 magnetization
augmentation part 2.0499343 magnetization
Broyden mixing:
rms(total) = 0.42733E-01 rms(broyden)= 0.42710E-01
rms(prec ) = 0.84882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5226
2.3749 1.1073 1.1073 1.5008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.76768859
-Hartree energ DENC = -2828.12763859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02403760
PAW double counting = 5754.44421590 -5693.03005570
entropy T*S EENTRO = 0.01574293
eigenvalues EBANDS = -578.12886989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39972797 eV
energy without entropy = -90.41547090 energy(sigma->0) = -90.40497562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5430825E-02 (-0.4644308E-02)
number of electron 50.0000094 magnetization
augmentation part 2.0389245 magnetization
Broyden mixing:
rms(total) = 0.31764E-01 rms(broyden)= 0.31751E-01
rms(prec ) = 0.53831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5503
2.2957 2.2957 0.9165 1.1219 1.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.76768859
-Hartree energ DENC = -2836.92056226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39240475
PAW double counting = 5788.82734321 -5727.42761396
entropy T*S EENTRO = 0.01548182
eigenvalues EBANDS = -569.68419050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39429715 eV
energy without entropy = -90.40977897 energy(sigma->0) = -90.39945776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3929254E-02 (-0.6976264E-03)
number of electron 50.0000094 magnetization
augmentation part 2.0413785 magnetization
Broyden mixing:
rms(total) = 0.13634E-01 rms(broyden)= 0.13632E-01
rms(prec ) = 0.31923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5557
2.6928 1.9247 1.0215 1.2136 1.2408 1.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.76768859
-Hartree energ DENC = -2837.90470532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34070910
PAW double counting = 5735.64456934 -5674.21134511
entropy T*S EENTRO = 0.01535597
eigenvalues EBANDS = -568.68565017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39822640 eV
energy without entropy = -90.41358237 energy(sigma->0) = -90.40334506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3558982E-02 (-0.6842710E-03)
number of electron 50.0000094 magnetization
augmentation part 2.0456336 magnetization
Broyden mixing:
rms(total) = 0.12831E-01 rms(broyden)= 0.12821E-01
rms(prec ) = 0.22833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5217
2.6921 2.5481 0.9509 1.1292 1.1292 1.1012 1.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.76768859
-Hartree energ DENC = -2840.34522359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41321365
PAW double counting = 5734.55405647 -5673.10813319
entropy T*S EENTRO = 0.01524067
eigenvalues EBANDS = -566.33377918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40178538 eV
energy without entropy = -90.41702605 energy(sigma->0) = -90.40686561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2643882E-02 (-0.1446108E-03)
number of electron 50.0000094 magnetization
augmentation part 2.0444940 magnetization
Broyden mixing:
rms(total) = 0.76101E-02 rms(broyden)= 0.76091E-02
rms(prec ) = 0.14598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6633
3.3800 2.5220 2.0968 0.9330 1.0919 1.0919 1.0954 1.0954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.76768859
-Hartree energ DENC = -2841.18397601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39842071
PAW double counting = 5715.86444624 -5654.41598318
entropy T*S EENTRO = 0.01524554
eigenvalues EBANDS = -565.48542233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40442927 eV
energy without entropy = -90.41967480 energy(sigma->0) = -90.40951111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2989848E-02 (-0.1426377E-03)
number of electron 50.0000094 magnetization
augmentation part 2.0430020 magnetization
Broyden mixing:
rms(total) = 0.60018E-02 rms(broyden)= 0.59984E-02
rms(prec ) = 0.93461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7200
4.4021 2.4261 2.4261 1.1445 1.1445 1.0660 0.8914 0.9898 0.9898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.76768859
-Hartree energ DENC = -2842.64671363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43498341
PAW double counting = 5726.71322954 -5665.26585260
entropy T*S EENTRO = 0.01519608
eigenvalues EBANDS = -564.06110169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40741911 eV
energy without entropy = -90.42261520 energy(sigma->0) = -90.41248447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2034650E-02 (-0.3845573E-04)
number of electron 50.0000094 magnetization
augmentation part 2.0419709 magnetization
Broyden mixing:
rms(total) = 0.46492E-02 rms(broyden)= 0.46480E-02
rms(prec ) = 0.67688E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7678
5.1097 2.6652 2.3387 1.0775 1.0775 1.3898 1.0728 1.0728 0.9371 0.9371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.76768859
-Hartree energ DENC = -2843.15707227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44867157
PAW double counting = 5731.19025606 -5669.74573823
entropy T*S EENTRO = 0.01516153
eigenvalues EBANDS = -563.56357220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40945376 eV
energy without entropy = -90.42461529 energy(sigma->0) = -90.41450761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1350406E-02 (-0.8273082E-04)
number of electron 50.0000094 magnetization
augmentation part 2.0439754 magnetization
Broyden mixing:
rms(total) = 0.37453E-02 rms(broyden)= 0.37409E-02
rms(prec ) = 0.51711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8739
5.8698 3.0500 2.6362 1.7700 1.0202 1.0202 1.1499 1.1499 1.1328 0.9584
0.8557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.76768859
-Hartree energ DENC = -2843.06922680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43351644
PAW double counting = 5725.05689775 -5663.60774408
entropy T*S EENTRO = 0.01514980
eigenvalues EBANDS = -563.64223707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41080417 eV
energy without entropy = -90.42595397 energy(sigma->0) = -90.41585410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.8317812E-03 (-0.1930293E-04)
number of electron 50.0000094 magnetization
augmentation part 2.0438549 magnetization
Broyden mixing:
rms(total) = 0.22096E-02 rms(broyden)= 0.22091E-02
rms(prec ) = 0.27864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8304
6.3703 3.0478 2.5024 2.0229 0.9964 0.9964 1.1351 1.1351 0.9716 0.9716
0.9753 0.8395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.76768859
-Hartree energ DENC = -2843.15293162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43398132
PAW double counting = 5727.52828424 -5666.07975653
entropy T*S EENTRO = 0.01516184
eigenvalues EBANDS = -563.55921499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41163595 eV
energy without entropy = -90.42679779 energy(sigma->0) = -90.41668990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1312408E-03 (-0.3910157E-05)
number of electron 50.0000094 magnetization
augmentation part 2.0438215 magnetization
Broyden mixing:
rms(total) = 0.14736E-02 rms(broyden)= 0.14733E-02
rms(prec ) = 0.19274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8899
6.5449 3.1996 2.4701 2.4701 1.6042 1.0190 1.0190 1.1635 1.1635 1.0792
1.0792 0.8784 0.8784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.76768859
-Hartree energ DENC = -2843.10988759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43126302
PAW double counting = 5726.93698129 -5665.48808704
entropy T*S EENTRO = 0.01515820
eigenvalues EBANDS = -563.60003485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41176719 eV
energy without entropy = -90.42692539 energy(sigma->0) = -90.41681992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2619225E-03 (-0.6622396E-05)
number of electron 50.0000094 magnetization
augmentation part 2.0433204 magnetization
Broyden mixing:
rms(total) = 0.60143E-03 rms(broyden)= 0.60030E-03
rms(prec ) = 0.80575E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9181
7.2658 4.0024 2.6364 2.3251 1.6398 0.9914 0.9914 1.1087 1.1087 1.0749
1.0749 0.9410 0.8620 0.8311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.76768859
-Hartree energ DENC = -2843.12601031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43256159
PAW double counting = 5729.22588857 -5667.77751344
entropy T*S EENTRO = 0.01515281
eigenvalues EBANDS = -563.58494813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41202911 eV
energy without entropy = -90.42718193 energy(sigma->0) = -90.41708005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2747749E-04 (-0.5601636E-06)
number of electron 50.0000094 magnetization
augmentation part 2.0432998 magnetization
Broyden mixing:
rms(total) = 0.59172E-03 rms(broyden)= 0.59160E-03
rms(prec ) = 0.74376E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9043
7.3913 4.0545 2.6704 2.1904 1.9359 1.0466 1.0466 1.1017 1.1017 1.1568
1.1568 0.9617 0.9617 0.9462 0.8422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.76768859
-Hartree energ DENC = -2843.11910975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43217900
PAW double counting = 5729.15554764 -5667.70719345
entropy T*S EENTRO = 0.01515397
eigenvalues EBANDS = -563.59147377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41205659 eV
energy without entropy = -90.42721056 energy(sigma->0) = -90.41710791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.3713200E-04 (-0.7067950E-06)
number of electron 50.0000094 magnetization
augmentation part 2.0433266 magnetization
Broyden mixing:
rms(total) = 0.47714E-03 rms(broyden)= 0.47696E-03
rms(prec ) = 0.59969E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9648
7.7055 4.6165 2.7950 2.6432 2.0801 1.0266 1.0266 1.1501 1.1501 1.3750
1.1478 1.1478 0.9157 0.9157 0.8702 0.8702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.76768859
-Hartree energ DENC = -2843.12063245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43260477
PAW double counting = 5728.63196861 -5667.18378455
entropy T*S EENTRO = 0.01515668
eigenvalues EBANDS = -563.59024656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41209372 eV
energy without entropy = -90.42725040 energy(sigma->0) = -90.41714595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.2196195E-04 (-0.3859775E-06)
number of electron 50.0000094 magnetization
augmentation part 2.0433496 magnetization
Broyden mixing:
rms(total) = 0.35279E-03 rms(broyden)= 0.35275E-03
rms(prec ) = 0.44393E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9086
7.7695 4.6069 2.7459 2.7459 2.1421 1.6772 1.0089 1.0089 1.0964 1.0964
1.0965 1.0965 0.9100 0.9100 0.8897 0.8481 0.7969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.76768859
-Hartree energ DENC = -2843.10746087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43196243
PAW double counting = 5727.97200796 -5666.52377198
entropy T*S EENTRO = 0.01515637
eigenvalues EBANDS = -563.60284937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41211569 eV
energy without entropy = -90.42727206 energy(sigma->0) = -90.41716781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2565829E-05 (-0.2924748E-06)
number of electron 50.0000094 magnetization
augmentation part 2.0433496 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.76768859
-Hartree energ DENC = -2843.10119445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43156098
PAW double counting = 5727.76658286 -5666.31822925
entropy T*S EENTRO = 0.01515438
eigenvalues EBANDS = -563.60883255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41211825 eV
energy without entropy = -90.42727263 energy(sigma->0) = -90.41716971
--------------------------------------------------------------------------------------------------------
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 -79.6560 2 -79.7060 3 -79.6938 4 -79.6162 5 -93.1217
6 -93.0936 7 -93.0065 8 -92.8150 9 -39.6564 10 -39.6405
11 -39.6502 12 -39.6211 13 -39.6769 14 -39.6409 15 -39.7078
16 -39.7516 17 -39.8481 18 -44.0409
E-fermi : -5.7846 XC(G=0): -2.6510 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2281 2.00000
2 -24.0233 2.00000
3 -23.6855 2.00000
4 -23.3475 2.00000
5 -14.0782 2.00000
6 -13.4513 2.00000
7 -12.5914 2.00000
8 -11.5779 2.00000
9 -10.5569 2.00000
10 -9.7895 2.00000
11 -9.4509 2.00000
12 -9.3318 2.00000
13 -8.9961 2.00000
14 -8.6272 2.00000
15 -8.4716 2.00000
16 -8.2126 2.00000
17 -7.8916 2.00000
18 -7.7079 2.00000
19 -7.0997 2.00000
20 -6.9365 2.00000
21 -6.6949 2.00000
22 -6.5502 2.00000
23 -6.3327 2.00074
24 -6.2113 2.01014
25 -5.9493 1.99151
26 0.0127 0.00000
27 0.0366 0.00000
28 0.5601 0.00000
29 0.6449 0.00000
30 0.7168 0.00000
31 1.1334 0.00000
32 1.3889 0.00000
33 1.5228 0.00000
34 1.6308 0.00000
35 1.6913 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2287 2.00000
2 -24.0239 2.00000
3 -23.6859 2.00000
4 -23.3481 2.00000
5 -14.0784 2.00000
6 -13.4516 2.00000
7 -12.5919 2.00000
8 -11.5783 2.00000
9 -10.5565 2.00000
10 -9.7895 2.00000
11 -9.4530 2.00000
12 -9.3325 2.00000
13 -8.9960 2.00000
14 -8.6277 2.00000
15 -8.4714 2.00000
16 -8.2125 2.00000
17 -7.8928 2.00000
18 -7.7084 2.00000
19 -7.1023 2.00000
20 -6.9381 2.00000
21 -6.6956 2.00000
22 -6.5511 2.00000
23 -6.3347 2.00070
24 -6.2074 2.01088
25 -5.9530 2.00007
26 0.0431 0.00000
27 0.1513 0.00000
28 0.5599 0.00000
29 0.6725 0.00000
30 0.7633 0.00000
31 0.9407 0.00000
32 1.2822 0.00000
33 1.4533 0.00000
34 1.6615 0.00000
35 1.6995 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2286 2.00000
2 -24.0239 2.00000
3 -23.6859 2.00000
4 -23.3480 2.00000
5 -14.0780 2.00000
6 -13.4514 2.00000
7 -12.5934 2.00000
8 -11.5786 2.00000
9 -10.5544 2.00000
10 -9.7898 2.00000
11 -9.4510 2.00000
12 -9.3345 2.00000
13 -8.9957 2.00000
14 -8.6264 2.00000
15 -8.4756 2.00000
16 -8.2144 2.00000
17 -7.8948 2.00000
18 -7.7079 2.00000
19 -7.0985 2.00000
20 -6.9383 2.00000
21 -6.6942 2.00000
22 -6.5534 2.00000
23 -6.3303 2.00079
24 -6.2118 2.01006
25 -5.9436 1.97742
26 0.0245 0.00000
27 0.0511 0.00000
28 0.5067 0.00000
29 0.6643 0.00000
30 0.9497 0.00000
31 0.9834 0.00000
32 1.1157 0.00000
33 1.5066 0.00000
34 1.5741 0.00000
35 1.7080 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2287 2.00000
2 -24.0238 2.00000
3 -23.6859 2.00000
4 -23.3479 2.00000
5 -14.0785 2.00000
6 -13.4514 2.00000
7 -12.5919 2.00000
8 -11.5786 2.00000
9 -10.5567 2.00000
10 -9.7902 2.00000
11 -9.4525 2.00000
12 -9.3322 2.00000
13 -8.9956 2.00000
14 -8.6267 2.00000
15 -8.4719 2.00000
16 -8.2136 2.00000
17 -7.8927 2.00000
18 -7.7087 2.00000
19 -7.1015 2.00000
20 -6.9351 2.00000
21 -6.6952 2.00000
22 -6.5512 2.00000
23 -6.3348 2.00070
24 -6.2122 2.00999
25 -5.9504 1.99417
26 0.0438 0.00000
27 0.1558 0.00000
28 0.4763 0.00000
29 0.6960 0.00000
30 0.7685 0.00000
31 1.0149 0.00000
32 1.2362 0.00000
33 1.4204 0.00000
34 1.6018 0.00000
35 1.7178 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2287 2.00000
2 -24.0239 2.00000
3 -23.6860 2.00000
4 -23.3479 2.00000
5 -14.0780 2.00000
6 -13.4513 2.00000
7 -12.5935 2.00000
8 -11.5783 2.00000
9 -10.5536 2.00000
10 -9.7893 2.00000
11 -9.4527 2.00000
12 -9.3347 2.00000
13 -8.9952 2.00000
14 -8.6262 2.00000
15 -8.4751 2.00000
16 -8.2137 2.00000
17 -7.8953 2.00000
18 -7.7077 2.00000
19 -7.1006 2.00000
20 -6.9390 2.00000
21 -6.6940 2.00000
22 -6.5537 2.00000
23 -6.3318 2.00076
24 -6.2068 2.01098
25 -5.9467 1.98536
26 0.0451 0.00000
27 0.1342 0.00000
28 0.5867 0.00000
29 0.7069 0.00000
30 0.8351 0.00000
31 1.0341 0.00000
32 1.2020 0.00000
33 1.2998 0.00000
34 1.5390 0.00000
35 1.5684 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2285 2.00000
2 -24.0238 2.00000
3 -23.6859 2.00000
4 -23.3481 2.00000
5 -14.0781 2.00000
6 -13.4511 2.00000
7 -12.5936 2.00000
8 -11.5787 2.00000
9 -10.5539 2.00000
10 -9.7902 2.00000
11 -9.4521 2.00000
12 -9.3345 2.00000
13 -8.9947 2.00000
14 -8.6254 2.00000
15 -8.4757 2.00000
16 -8.2149 2.00000
17 -7.8953 2.00000
18 -7.7081 2.00000
19 -7.0994 2.00000
20 -6.9362 2.00000
21 -6.6938 2.00000
22 -6.5539 2.00000
23 -6.3317 2.00076
24 -6.2117 2.01007
25 -5.9434 1.97705
26 0.0935 0.00000
27 0.1025 0.00000
28 0.5015 0.00000
29 0.6997 0.00000
30 0.8227 0.00000
31 1.0243 0.00000
32 1.1551 0.00000
33 1.3772 0.00000
34 1.4929 0.00000
35 1.7345 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2285 2.00000
2 -24.0238 2.00000
3 -23.6858 2.00000
4 -23.3481 2.00000
5 -14.0785 2.00000
6 -13.4514 2.00000
7 -12.5921 2.00000
8 -11.5784 2.00000
9 -10.5559 2.00000
10 -9.7897 2.00000
11 -9.4540 2.00000
12 -9.3325 2.00000
13 -8.9951 2.00000
14 -8.6265 2.00000
15 -8.4715 2.00000
16 -8.2130 2.00000
17 -7.8933 2.00000
18 -7.7086 2.00000
19 -7.1034 2.00000
20 -6.9359 2.00000
21 -6.6948 2.00000
22 -6.5517 2.00000
23 -6.3362 2.00068
24 -6.2073 2.01090
25 -5.9532 2.00047
26 0.0558 0.00000
27 0.2505 0.00000
28 0.6050 0.00000
29 0.6697 0.00000
30 0.8273 0.00000
31 0.9757 0.00000
32 1.1963 0.00000
33 1.2972 0.00000
34 1.4399 0.00000
35 1.5859 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2282 2.00000
2 -24.0235 2.00000
3 -23.6855 2.00000
4 -23.3476 2.00000
5 -14.0779 2.00000
6 -13.4510 2.00000
7 -12.5933 2.00000
8 -11.5781 2.00000
9 -10.5529 2.00000
10 -9.7893 2.00000
11 -9.4534 2.00000
12 -9.3344 2.00000
13 -8.9937 2.00000
14 -8.6248 2.00000
15 -8.4747 2.00000
16 -8.2139 2.00000
17 -7.8955 2.00000
18 -7.7074 2.00000
19 -7.1009 2.00000
20 -6.9363 2.00000
21 -6.6929 2.00000
22 -6.5539 2.00000
23 -6.3325 2.00074
24 -6.2063 2.01109
25 -5.9461 1.98397
26 0.0948 0.00000
27 0.1896 0.00000
28 0.5792 0.00000
29 0.6422 0.00000
30 0.9338 0.00000
31 1.1101 0.00000
32 1.1695 0.00000
33 1.3066 0.00000
34 1.4952 0.00000
35 1.5677 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
13.673 -16.754 -0.046 -0.021 0.004 0.058 0.026 -0.005
-16.754 20.557 0.058 0.027 -0.006 -0.074 -0.034 0.007
-0.046 0.058 -10.244 0.011 -0.036 12.653 -0.015 0.049
-0.021 0.027 0.011 -10.244 0.060 -0.015 12.654 -0.081
0.004 -0.006 -0.036 0.060 -10.339 0.049 -0.081 12.781
0.058 -0.074 12.653 -0.015 0.049 -15.548 0.020 -0.065
0.026 -0.034 -0.015 12.654 -0.081 0.020 -15.549 0.109
-0.005 0.007 0.049 -0.081 12.781 -0.065 0.109 -15.719
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.160 0.072 -0.015 0.065 0.029 -0.006
0.572 0.140 0.149 0.068 -0.014 0.030 0.013 -0.003
0.160 0.149 2.270 -0.022 0.072 0.282 -0.015 0.050
0.072 0.068 -0.022 2.287 -0.120 -0.015 0.285 -0.083
-0.015 -0.014 0.072 -0.120 2.460 0.050 -0.083 0.412
0.065 0.030 0.282 -0.015 0.050 0.039 -0.004 0.014
0.029 0.013 -0.015 0.285 -0.083 -0.004 0.041 -0.023
-0.006 -0.003 0.050 -0.083 0.412 0.014 -0.023 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 7.09435 986.60256 -119.93128 -57.86422 -30.50240 -583.56106
Hartree 737.50402 1406.89402 698.72099 -59.71590 -15.81555 -425.20314
E(xc) -204.20190 -203.52152 -204.50541 0.07012 -0.01424 -0.28955
Local -1320.54191 -2945.98727 -1175.99555 125.85627 44.81630 997.71310
n-local 17.14591 16.40615 15.79720 0.55278 -0.47123 -0.29453
augment 6.98211 6.45292 8.32100 -0.64130 0.15581 0.40387
Kinetic 745.87169 722.69159 767.17334 -8.09569 1.86542 11.09314
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6126760 -2.9285100 -2.8866529 0.1620560 0.0341055 -0.1381586
in kB -4.1859703 -4.6919924 -4.6249299 0.2596424 0.0546430 -0.2213545
external PRESSURE = -4.5009642 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
-----------------------------------------------------------------------------------------------
-.319E+02 0.185E+03 0.614E+02 0.337E+02 -.204E+03 -.699E+02 -.180E+01 0.188E+02 0.854E+01 -.106E-03 -.285E-03 0.204E-03
-.584E+02 -.427E+02 0.135E+03 0.533E+02 0.384E+02 -.149E+03 0.507E+01 0.429E+01 0.142E+02 0.468E-03 0.304E-03 -.656E-04
0.134E+02 0.476E+02 -.126E+03 0.521E+00 -.482E+02 0.133E+03 -.139E+02 0.609E+00 -.742E+01 -.615E-03 -.346E-03 0.485E-04
0.112E+03 -.155E+03 0.251E+02 -.145E+03 0.158E+03 -.444E+02 0.330E+02 -.343E+01 0.194E+02 -.720E-03 0.763E-03 0.249E-03
0.117E+03 0.132E+03 -.170E+01 -.119E+03 -.134E+03 0.140E+01 0.275E+01 0.215E+01 0.288E+00 -.724E-03 -.910E-03 -.559E-04
-.162E+03 0.640E+02 0.189E+02 0.166E+03 -.649E+02 -.183E+02 -.359E+01 0.921E+00 -.659E+00 0.720E-03 -.195E-03 0.649E-04
0.809E+02 -.261E+02 -.146E+03 -.822E+02 0.275E+02 0.149E+03 0.135E+01 -.124E+01 -.312E+01 -.549E-03 0.127E-02 0.109E-03
-.212E+02 -.145E+03 0.440E+02 0.205E+02 0.148E+03 -.442E+02 0.699E+00 -.326E+01 0.156E+00 -.747E-04 0.683E-03 -.160E-04
0.117E+02 0.427E+02 -.253E+02 -.119E+02 -.453E+02 0.270E+02 0.177E+00 0.263E+01 -.177E+01 -.787E-04 -.989E-04 0.169E-04
0.442E+02 0.126E+02 0.285E+02 -.466E+02 -.124E+02 -.305E+02 0.243E+01 -.211E+00 0.201E+01 -.492E-04 -.716E-04 0.579E-04
-.337E+02 0.271E+02 0.329E+02 0.352E+02 -.287E+02 -.352E+02 -.158E+01 0.163E+01 0.228E+01 0.561E-04 -.567E-04 -.229E-04
-.420E+02 0.132E+01 -.317E+02 0.438E+02 -.800E+00 0.343E+02 -.178E+01 -.507E+00 -.255E+01 0.813E-04 -.189E-04 0.373E-04
0.478E+02 0.343E+01 -.208E+02 -.509E+02 -.395E+01 0.213E+02 0.312E+01 0.544E+00 -.521E+00 -.382E-04 0.421E-04 0.202E-04
-.128E+02 -.125E+02 -.466E+02 0.145E+02 0.131E+02 0.493E+02 -.162E+01 -.678E+00 -.263E+01 -.219E-04 0.847E-04 0.697E-04
0.300E+02 -.233E+02 0.231E+02 -.330E+02 0.240E+02 -.237E+02 0.304E+01 -.668E+00 0.606E+00 0.512E-04 0.629E-04 0.691E-05
-.246E+02 -.266E+02 0.288E+02 0.265E+02 0.280E+02 -.309E+02 -.188E+01 -.137E+01 0.210E+01 -.393E-04 0.486E-04 0.825E-05
-.214E+02 -.290E+02 -.244E+02 0.221E+02 0.300E+02 0.271E+02 -.747E+00 -.104E+01 -.271E+01 -.266E-04 0.654E-04 -.218E-04
-.657E+02 -.698E+02 -.414E+01 0.732E+02 0.749E+02 0.386E+01 -.705E+01 -.485E+01 0.266E+00 -.507E-03 -.192E-03 0.389E-04
-----------------------------------------------------------------------------------------------
-.176E+02 -.143E+02 -.285E+02 0.142E-13 0.711E-13 0.138E-13 0.176E+02 0.143E+02 0.285E+02 -.217E-02 0.115E-02 0.749E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67628 2.41999 4.73286 -0.010672 0.003622 -0.003757
5.51752 4.75504 3.66708 0.026627 -0.030271 -0.023676
3.31579 3.79940 6.59336 -0.004181 -0.009441 0.015624
2.69208 6.44718 6.20304 -0.447240 -0.393821 0.106848
3.28217 2.49345 5.59983 -0.003349 -0.026271 -0.012964
5.98295 3.31822 4.30172 -0.005095 0.018226 0.001456
2.62963 5.14934 7.23395 0.038735 0.159110 -0.095549
5.31048 6.38384 3.73142 -0.014805 0.023047 -0.002929
3.19855 1.26017 6.42781 0.003496 0.007102 -0.006383
2.13382 2.59584 4.65594 0.001347 0.004169 0.010006
6.71260 2.56421 3.25244 -0.005511 -0.023604 -0.001408
6.82579 3.56316 5.50516 0.024432 0.014476 0.014176
1.18758 4.89169 7.47361 -0.017989 0.023917 -0.000902
3.39235 5.46817 8.46978 -0.006821 -0.041236 0.070427
3.88782 6.70719 3.43785 0.007439 0.020225 -0.037226
6.20529 7.03443 2.73438 0.020304 0.012185 -0.006273
5.65283 6.90083 5.09800 -0.008705 -0.007829 -0.005216
3.49734 6.97302 6.19236 0.401988 0.246395 -0.022255
-----------------------------------------------------------------------------------
total drift: -0.002893 0.020677 0.002990
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4121182511 eV
energy without entropy= -90.4272726336 energy(sigma->0) = -90.41716971
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.972 0.005 4.214
2 1.232 2.981 0.005 4.217
3 1.235 2.978 0.004 4.217
4 1.245 2.948 0.011 4.204
5 0.671 0.957 0.307 1.935
6 0.671 0.958 0.309 1.938
7 0.674 0.961 0.299 1.933
8 0.687 0.979 0.206 1.872
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
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 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 161.035
User time (sec): 159.760
System time (sec): 1.276
Elapsed time (sec): 161.303
Maximum memory used (kb): 892028.
Average memory used (kb): N/A
Minor page faults: 105305
Major page faults: 0
Voluntary context switches: 3969