iterations/neb0_image01_iter195_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 05:35:26
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 0.464 0.255 0.477- 6 1.64 5 1.64
2 0.557 0.477 0.352- 6 1.64 8 1.64
3 0.324 0.376 0.674- 5 1.64 7 1.65
4 0.268 0.640 0.628- 18 0.97 7 1.65
5 0.327 0.251 0.567- 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 1 1.64 2 1.64
7 0.256 0.513 0.733- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.538 0.640 0.362- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.327 0.124 0.644- 5 1.48
10 0.211 0.259 0.475- 5 1.49
11 0.666 0.250 0.328- 6 1.48
12 0.684 0.367 0.544- 6 1.49
13 0.110 0.494 0.751- 7 1.48
14 0.326 0.541 0.861- 7 1.49
15 0.401 0.678 0.317- 8 1.49
16 0.640 0.707 0.277- 8 1.49
17 0.556 0.685 0.504- 8 1.50
18 0.356 0.678 0.610- 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)
0.464384100 0.255126520 0.477265860
0.556534450 0.476869600 0.352230080
0.324467120 0.375644080 0.673895010
0.268448860 0.639675600 0.627588440
0.327352160 0.251207320 0.567250910
0.597554310 0.336386520 0.426844910
0.255785170 0.513247570 0.732904160
0.538104090 0.639970500 0.361975600
0.327418430 0.124120620 0.644016590
0.210577670 0.259441620 0.475373790
0.666384140 0.250317380 0.327695620
0.683999160 0.367306290 0.544187550
0.109678870 0.494153120 0.750844330
0.325665160 0.541115510 0.861355940
0.401357910 0.677966450 0.317049540
0.639908560 0.707272630 0.276548500
0.556231980 0.685148020 0.504073600
0.356233770 0.677548480 0.609957460
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)
0.46438410 0.25512652 0.47726586
0.55653445 0.47686960 0.35223008
0.32446712 0.37564408 0.67389501
0.26844886 0.63967560 0.62758844
0.32735216 0.25120732 0.56725091
0.59755431 0.33638652 0.42684491
0.25578517 0.51324757 0.73290416
0.53810409 0.63997050 0.36197560
0.32741843 0.12412062 0.64401659
0.21057767 0.25944162 0.47537379
0.66638414 0.25031738 0.32769562
0.68399916 0.36730629 0.54418755
0.10967887 0.49415312 0.75084433
0.32566516 0.54111551 0.86135594
0.40135791 0.67796645 0.31704954
0.63990856 0.70727263 0.27654850
0.55623198 0.68514802 0.50407360
0.35623377 0.67754848 0.60995746
position of ions in cartesian coordinates (Angst):
4.64384100 2.55126520 4.77265860
5.56534450 4.76869600 3.52230080
3.24467120 3.75644080 6.73895010
2.68448860 6.39675600 6.27588440
3.27352160 2.51207320 5.67250910
5.97554310 3.36386520 4.26844910
2.55785170 5.13247570 7.32904160
5.38104090 6.39970500 3.61975600
3.27418430 1.24120620 6.44016590
2.10577670 2.59441620 4.75373790
6.66384140 2.50317380 3.27695620
6.83999160 3.67306290 5.44187550
1.09678870 4.94153120 7.50844330
3.25665160 5.41115510 8.61355940
4.01357910 6.77966450 3.17049540
6.39908560 7.07272630 2.76548500
5.56231980 6.85148020 5.04073600
3.56233770 6.77548480 6.09957460
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3657866E+03 (-0.1429983E+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 = 839.64505323
-Hartree energ DENC = -2633.94883445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86115466
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00071506
eigenvalues EBANDS = -272.49627111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.78663538 eV
energy without entropy = 365.78592031 energy(sigma->0) = 365.78639702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3625673E+03 (-0.3496015E+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 = 839.64505323
-Hartree energ DENC = -2633.94883445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86115466
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00241371
eigenvalues EBANDS = -635.06527461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.21933052 eV
energy without entropy = 3.21691681 energy(sigma->0) = 3.21852595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9881918E+02 (-0.9847182E+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 = 839.64505323
-Hartree energ DENC = -2633.94883445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86115466
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02287189
eigenvalues EBANDS = -733.90491562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59985231 eV
energy without entropy = -95.62272420 energy(sigma->0) = -95.60747628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4633287E+01 (-0.4622174E+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 = 839.64505323
-Hartree energ DENC = -2633.94883445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86115466
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03103803
eigenvalues EBANDS = -738.54636906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23313961 eV
energy without entropy = -100.26417764 energy(sigma->0) = -100.24348562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9286898E-01 (-0.9281954E-01)
number of electron 49.9999904 magnetization
augmentation part 2.6723483 magnetization
Broyden mixing:
rms(total) = 0.22239E+01 rms(broyden)= 0.22229E+01
rms(prec ) = 0.27336E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64505323
-Hartree energ DENC = -2633.94883445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86115466
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03058433
eigenvalues EBANDS = -738.63878434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32600859 eV
energy without entropy = -100.35659292 energy(sigma->0) = -100.33620337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8634170E+01 (-0.3096394E+01)
number of electron 49.9999918 magnetization
augmentation part 2.1091350 magnetization
Broyden mixing:
rms(total) = 0.11676E+01 rms(broyden)= 0.11672E+01
rms(prec ) = 0.12999E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1695
1.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64505323
-Hartree energ DENC = -2736.87067110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63494469
PAW double counting = 3108.52921515 -3046.94405073
entropy T*S EENTRO = 0.02401977
eigenvalues EBANDS = -632.34550067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69183846 eV
energy without entropy = -91.71585823 energy(sigma->0) = -91.69984505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8072335E+00 (-0.1827651E+00)
number of electron 49.9999920 magnetization
augmentation part 2.0224684 magnetization
Broyden mixing:
rms(total) = 0.48401E+00 rms(broyden)= 0.48394E+00
rms(prec ) = 0.58897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2652
1.1406 1.3897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64505323
-Hartree energ DENC = -2762.99451754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72870114
PAW double counting = 4736.52133933 -4675.04757852
entropy T*S EENTRO = 0.02183752
eigenvalues EBANDS = -607.39459132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88460497 eV
energy without entropy = -90.90644249 energy(sigma->0) = -90.89188414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3756473E+00 (-0.5548066E-01)
number of electron 49.9999920 magnetization
augmentation part 2.0455380 magnetization
Broyden mixing:
rms(total) = 0.16682E+00 rms(broyden)= 0.16681E+00
rms(prec ) = 0.22586E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.2026 1.1020 1.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64505323
-Hartree energ DENC = -2777.86250819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97001496
PAW double counting = 5456.81091599 -5395.33917158
entropy T*S EENTRO = 0.01960068
eigenvalues EBANDS = -593.38801397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50895769 eV
energy without entropy = -90.52855837 energy(sigma->0) = -90.51549125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8201627E-01 (-0.1324745E-01)
number of electron 49.9999920 magnetization
augmentation part 2.0488758 magnetization
Broyden mixing:
rms(total) = 0.42292E-01 rms(broyden)= 0.42270E-01
rms(prec ) = 0.83224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
2.3905 1.1093 1.1093 1.5262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64505323
-Hartree energ DENC = -2793.61999631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99303444
PAW double counting = 5763.50801746 -5702.09210930
entropy T*S EENTRO = 0.01855768
eigenvalues EBANDS = -578.51464981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42694142 eV
energy without entropy = -90.44549910 energy(sigma->0) = -90.43312731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4529872E-02 (-0.4695419E-02)
number of electron 49.9999920 magnetization
augmentation part 2.0377834 magnetization
Broyden mixing:
rms(total) = 0.32152E-01 rms(broyden)= 0.32137E-01
rms(prec ) = 0.53607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5512
2.2867 2.2867 0.9241 1.1292 1.1292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64505323
-Hartree energ DENC = -2802.32384641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36612858
PAW double counting = 5801.63989157 -5740.23918812
entropy T*S EENTRO = 0.01789046
eigenvalues EBANDS = -570.16349203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42241154 eV
energy without entropy = -90.44030200 energy(sigma->0) = -90.42837503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4090417E-02 (-0.7737547E-03)
number of electron 49.9999920 magnetization
augmentation part 2.0412390 magnetization
Broyden mixing:
rms(total) = 0.12104E-01 rms(broyden)= 0.12101E-01
rms(prec ) = 0.30473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5511
2.6613 1.9540 1.0045 1.2384 1.2242 1.2242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64505323
-Hartree energ DENC = -2802.94908795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29530384
PAW double counting = 5744.07994555 -5682.64391266
entropy T*S EENTRO = 0.01758018
eigenvalues EBANDS = -569.50653535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42650196 eV
energy without entropy = -90.44408214 energy(sigma->0) = -90.43236202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3401938E-02 (-0.6530213E-03)
number of electron 49.9999920 magnetization
augmentation part 2.0450784 magnetization
Broyden mixing:
rms(total) = 0.13210E-01 rms(broyden)= 0.13201E-01
rms(prec ) = 0.23030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5084
2.6022 2.6022 0.9519 1.1243 1.1243 1.0770 1.0770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64505323
-Hartree energ DENC = -2805.41259068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37377273
PAW double counting = 5746.81618799 -5685.36988632
entropy T*S EENTRO = 0.01717895
eigenvalues EBANDS = -567.13477099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42990390 eV
energy without entropy = -90.44708285 energy(sigma->0) = -90.43563022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2421060E-02 (-0.1636134E-03)
number of electron 49.9999920 magnetization
augmentation part 2.0430713 magnetization
Broyden mixing:
rms(total) = 0.74712E-02 rms(broyden)= 0.74694E-02
rms(prec ) = 0.14483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6310
3.2402 2.5726 1.9295 0.9264 1.0866 1.0866 1.1029 1.1029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64505323
-Hartree energ DENC = -2806.36189384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37097411
PAW double counting = 5731.96450715 -5670.51722007
entropy T*S EENTRO = 0.01710289
eigenvalues EBANDS = -566.18599962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43232496 eV
energy without entropy = -90.44942785 energy(sigma->0) = -90.43802592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3161306E-02 (-0.1460518E-03)
number of electron 49.9999920 magnetization
augmentation part 2.0416841 magnetization
Broyden mixing:
rms(total) = 0.68459E-02 rms(broyden)= 0.68427E-02
rms(prec ) = 0.10073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7035
4.3480 2.4186 2.4186 1.1500 1.1500 1.0561 0.8819 0.9541 0.9541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64505323
-Hartree energ DENC = -2807.77982166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40503006
PAW double counting = 5740.38022717 -5678.93295461
entropy T*S EENTRO = 0.01691013
eigenvalues EBANDS = -564.80508177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43548627 eV
energy without entropy = -90.45239640 energy(sigma->0) = -90.44112298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1613664E-02 (-0.3006688E-04)
number of electron 49.9999920 magnetization
augmentation part 2.0408433 magnetization
Broyden mixing:
rms(total) = 0.54595E-02 rms(broyden)= 0.54587E-02
rms(prec ) = 0.77455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7221
4.8623 2.5017 2.5017 1.0657 1.0657 1.1610 1.1066 1.1066 0.9247 0.9247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64505323
-Hartree energ DENC = -2808.28334015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41926937
PAW double counting = 5743.78349539 -5682.33834313
entropy T*S EENTRO = 0.01680575
eigenvalues EBANDS = -564.31519157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43709993 eV
energy without entropy = -90.45390568 energy(sigma->0) = -90.44270185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1383978E-02 (-0.1092942E-03)
number of electron 49.9999920 magnetization
augmentation part 2.0430913 magnetization
Broyden mixing:
rms(total) = 0.38796E-02 rms(broyden)= 0.38736E-02
rms(prec ) = 0.54093E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8423
5.9292 2.8662 2.5810 1.7891 1.0232 1.0232 1.1142 1.1142 0.9792 0.9792
0.8663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64505323
-Hartree energ DENC = -2808.18640026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40364721
PAW double counting = 5737.51476511 -5676.06515832
entropy T*S EENTRO = 0.01679645
eigenvalues EBANDS = -564.40233853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43848391 eV
energy without entropy = -90.45528036 energy(sigma->0) = -90.44408273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.8069732E-03 (-0.1429544E-04)
number of electron 49.9999920 magnetization
augmentation part 2.0430353 magnetization
Broyden mixing:
rms(total) = 0.33297E-02 rms(broyden)= 0.33295E-02
rms(prec ) = 0.41547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8674
6.4477 3.0596 2.3291 2.3291 1.0283 1.0283 1.1333 1.1333 1.0214 1.0214
0.9970 0.8803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64505323
-Hartree energ DENC = -2808.24183993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40185486
PAW double counting = 5738.41564593 -5676.96686866
entropy T*S EENTRO = 0.01681206
eigenvalues EBANDS = -564.34509956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43929088 eV
energy without entropy = -90.45610294 energy(sigma->0) = -90.44489490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3192291E-03 (-0.8758081E-05)
number of electron 49.9999920 magnetization
augmentation part 2.0429460 magnetization
Broyden mixing:
rms(total) = 0.17739E-02 rms(broyden)= 0.17733E-02
rms(prec ) = 0.22644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9443
6.9828 3.5450 2.4798 2.3467 1.7475 1.0617 1.0617 1.1356 1.1356 1.0072
1.0072 0.8828 0.8828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64505323
-Hartree energ DENC = -2808.19042070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39738853
PAW double counting = 5738.97880639 -5677.52926651
entropy T*S EENTRO = 0.01679014
eigenvalues EBANDS = -564.39311238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43961011 eV
energy without entropy = -90.45640025 energy(sigma->0) = -90.44520682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1764559E-03 (-0.8988288E-05)
number of electron 49.9999920 magnetization
augmentation part 2.0421662 magnetization
Broyden mixing:
rms(total) = 0.94806E-03 rms(broyden)= 0.94620E-03
rms(prec ) = 0.11844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9263
7.2198 4.0316 2.6409 2.1291 1.8241 1.0482 1.0482 1.1127 1.1127 1.1006
1.1006 0.9787 0.8442 0.7768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64505323
-Hartree energ DENC = -2808.26127007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40251563
PAW double counting = 5743.00738377 -5681.55907814
entropy T*S EENTRO = 0.01677646
eigenvalues EBANDS = -564.32631864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43978657 eV
energy without entropy = -90.45656303 energy(sigma->0) = -90.44537872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2829050E-04 (-0.8208683E-06)
number of electron 49.9999920 magnetization
augmentation part 2.0421787 magnetization
Broyden mixing:
rms(total) = 0.97570E-03 rms(broyden)= 0.97560E-03
rms(prec ) = 0.11810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9149
7.3924 4.0398 2.6196 2.1299 2.1299 1.0875 1.0875 1.1546 1.1546 1.1958
1.1958 0.9926 0.8846 0.8293 0.8293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64505323
-Hartree energ DENC = -2808.25255184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40205561
PAW double counting = 5742.51726314 -5681.06894468
entropy T*S EENTRO = 0.01678783
eigenvalues EBANDS = -564.33462934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43981486 eV
energy without entropy = -90.45660269 energy(sigma->0) = -90.44541080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3805801E-04 (-0.7338979E-06)
number of electron 49.9999920 magnetization
augmentation part 2.0422309 magnetization
Broyden mixing:
rms(total) = 0.70606E-03 rms(broyden)= 0.70598E-03
rms(prec ) = 0.89194E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9172
7.5247 4.2828 2.6838 2.6838 2.0912 1.0825 1.0825 1.0823 1.0823 1.3001
1.1455 1.1455 0.8926 0.8926 0.9055 0.7969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64505323
-Hartree energ DENC = -2808.24498793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40194495
PAW double counting = 5741.28565338 -5679.83738437
entropy T*S EENTRO = 0.01679870
eigenvalues EBANDS = -564.34208207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43985291 eV
energy without entropy = -90.45665162 energy(sigma->0) = -90.44545248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1087266E-04 (-0.5229242E-06)
number of electron 49.9999920 magnetization
augmentation part 2.0423022 magnetization
Broyden mixing:
rms(total) = 0.27696E-03 rms(broyden)= 0.27676E-03
rms(prec ) = 0.34835E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9226
7.6414 4.6456 2.8308 2.7295 2.0669 1.6251 1.1680 1.1680 1.0882 1.0882
1.1280 1.1280 0.9327 0.9327 0.8858 0.8858 0.7401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64505323
-Hartree energ DENC = -2808.23052510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40113693
PAW double counting = 5740.71798578 -5679.26950072
entropy T*S EENTRO = 0.01678999
eigenvalues EBANDS = -564.35595508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43986379 eV
energy without entropy = -90.45665377 energy(sigma->0) = -90.44546045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3399683E-05 (-0.5459364E-06)
number of electron 49.9999920 magnetization
augmentation part 2.0423022 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.64505323
-Hartree energ DENC = -2808.22413196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40070885
PAW double counting = 5740.60880219 -5679.16016267
entropy T*S EENTRO = 0.01678235
eigenvalues EBANDS = -564.36207036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43986719 eV
energy without entropy = -90.45664953 energy(sigma->0) = -90.44546130
--------------------------------------------------------------------------------------------------------
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 -79.6982 2 -79.7576 3 -79.6624 4 -79.6111 5 -93.1022
6 -93.1353 7 -92.9576 8 -92.9093 9 -39.6378 10 -39.6431
11 -39.6788 12 -39.6608 13 -39.6138 14 -39.5654 15 -39.8163
16 -39.8413 17 -39.9629 18 -43.8851
E-fermi : -5.8120 XC(G=0): -2.6577 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2097 2.00000
2 -24.0248 2.00000
3 -23.6923 2.00000
4 -23.3557 2.00000
5 -14.1277 2.00000
6 -13.4203 2.00000
7 -12.6588 2.00000
8 -11.6233 2.00000
9 -10.6187 2.00000
10 -9.7294 2.00000
11 -9.4731 2.00000
12 -9.2594 2.00000
13 -9.0527 2.00000
14 -8.6127 2.00000
15 -8.4624 2.00000
16 -8.2266 2.00000
17 -7.9451 2.00000
18 -7.7724 2.00000
19 -7.1490 2.00000
20 -6.9033 2.00000
21 -6.7609 2.00000
22 -6.5724 2.00000
23 -6.3303 2.00153
24 -6.2147 2.01531
25 -5.9732 1.98313
26 -0.0235 0.00000
27 0.0389 0.00000
28 0.5311 0.00000
29 0.6551 0.00000
30 0.7182 0.00000
31 1.0877 0.00000
32 1.3656 0.00000
33 1.4933 0.00000
34 1.6380 0.00000
35 1.6489 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2102 2.00000
2 -24.0254 2.00000
3 -23.6927 2.00000
4 -23.3561 2.00000
5 -14.1280 2.00000
6 -13.4206 2.00000
7 -12.6594 2.00000
8 -11.6237 2.00000
9 -10.6183 2.00000
10 -9.7291 2.00000
11 -9.4757 2.00000
12 -9.2598 2.00000
13 -9.0525 2.00000
14 -8.6131 2.00000
15 -8.4625 2.00000
16 -8.2262 2.00000
17 -7.9462 2.00000
18 -7.7731 2.00000
19 -7.1513 2.00000
20 -6.9052 2.00000
21 -6.7615 2.00000
22 -6.5734 2.00000
23 -6.3327 2.00144
24 -6.2091 2.01675
25 -5.9786 1.99592
26 0.0054 0.00000
27 0.1365 0.00000
28 0.5806 0.00000
29 0.6682 0.00000
30 0.7714 0.00000
31 0.9227 0.00000
32 1.2395 0.00000
33 1.4268 0.00000
34 1.6161 0.00000
35 1.6939 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2102 2.00000
2 -24.0254 2.00000
3 -23.6927 2.00000
4 -23.3561 2.00000
5 -14.1276 2.00000
6 -13.4204 2.00000
7 -12.6603 2.00000
8 -11.6240 2.00000
9 -10.6167 2.00000
10 -9.7303 2.00000
11 -9.4738 2.00000
12 -9.2602 2.00000
13 -9.0525 2.00000
14 -8.6115 2.00000
15 -8.4659 2.00000
16 -8.2285 2.00000
17 -7.9493 2.00000
18 -7.7725 2.00000
19 -7.1482 2.00000
20 -6.9054 2.00000
21 -6.7652 2.00000
22 -6.5718 2.00000
23 -6.3270 2.00165
24 -6.2150 2.01525
25 -5.9685 1.97066
26 -0.0062 0.00000
27 0.0725 0.00000
28 0.5001 0.00000
29 0.6534 0.00000
30 0.9551 0.00000
31 0.9709 0.00000
32 1.0727 0.00000
33 1.4032 0.00000
34 1.5647 0.00000
35 1.7114 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2102 2.00000
2 -24.0254 2.00000
3 -23.6928 2.00000
4 -23.3561 2.00000
5 -14.1281 2.00000
6 -13.4203 2.00000
7 -12.6594 2.00000
8 -11.6241 2.00000
9 -10.6186 2.00000
10 -9.7300 2.00000
11 -9.4743 2.00000
12 -9.2614 2.00000
13 -9.0510 2.00000
14 -8.6114 2.00000
15 -8.4631 2.00000
16 -8.2282 2.00000
17 -7.9464 2.00000
18 -7.7729 2.00000
19 -7.1506 2.00000
20 -6.9019 2.00000
21 -6.7620 2.00000
22 -6.5722 2.00000
23 -6.3324 2.00145
24 -6.2168 2.01479
25 -5.9738 1.98462
26 0.0000 0.00000
27 0.1577 0.00000
28 0.4718 0.00000
29 0.6686 0.00000
30 0.7749 0.00000
31 1.0088 0.00000
32 1.1649 0.00000
33 1.4075 0.00000
34 1.5837 0.00000
35 1.6795 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2102 2.00000
2 -24.0253 2.00000
3 -23.6928 2.00000
4 -23.3561 2.00000
5 -14.1276 2.00000
6 -13.4204 2.00000
7 -12.6604 2.00000
8 -11.6238 2.00000
9 -10.6161 2.00000
10 -9.7295 2.00000
11 -9.4759 2.00000
12 -9.2602 2.00000
13 -9.0518 2.00000
14 -8.6115 2.00000
15 -8.4656 2.00000
16 -8.2277 2.00000
17 -7.9497 2.00000
18 -7.7725 2.00000
19 -7.1500 2.00000
20 -6.9061 2.00000
21 -6.7647 2.00000
22 -6.5721 2.00000
23 -6.3287 2.00158
24 -6.2088 2.01685
25 -5.9728 1.98213
26 0.0246 0.00000
27 0.1304 0.00000
28 0.5843 0.00000
29 0.7191 0.00000
30 0.8452 0.00000
31 1.0220 0.00000
32 1.1996 0.00000
33 1.2645 0.00000
34 1.4631 0.00000
35 1.5379 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2102 2.00000
2 -24.0253 2.00000
3 -23.6927 2.00000
4 -23.3561 2.00000
5 -14.1278 2.00000
6 -13.4201 2.00000
7 -12.6605 2.00000
8 -11.6240 2.00000
9 -10.6163 2.00000
10 -9.7304 2.00000
11 -9.4744 2.00000
12 -9.2619 2.00000
13 -9.0503 2.00000
14 -8.6098 2.00000
15 -8.4662 2.00000
16 -8.2296 2.00000
17 -7.9499 2.00000
18 -7.7724 2.00000
19 -7.1490 2.00000
20 -6.9028 2.00000
21 -6.7653 2.00000
22 -6.5708 2.00000
23 -6.3287 2.00158
24 -6.2163 2.01491
25 -5.9681 1.96954
26 0.0293 0.00000
27 0.1440 0.00000
28 0.5258 0.00000
29 0.6772 0.00000
30 0.8198 0.00000
31 1.0094 0.00000
32 1.1072 0.00000
33 1.2816 0.00000
34 1.4516 0.00000
35 1.7635 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2100 2.00000
2 -24.0254 2.00000
3 -23.6927 2.00000
4 -23.3562 2.00000
5 -14.1281 2.00000
6 -13.4203 2.00000
7 -12.6595 2.00000
8 -11.6238 2.00000
9 -10.6179 2.00000
10 -9.7292 2.00000
11 -9.4762 2.00000
12 -9.2614 2.00000
13 -9.0503 2.00000
14 -8.6112 2.00000
15 -8.4628 2.00000
16 -8.2273 2.00000
17 -7.9469 2.00000
18 -7.7732 2.00000
19 -7.1523 2.00000
20 -6.9027 2.00000
21 -6.7615 2.00000
22 -6.5725 2.00000
23 -6.3342 2.00139
24 -6.2104 2.01641
25 -5.9781 1.99487
26 0.0167 0.00000
27 0.2346 0.00000
28 0.6168 0.00000
29 0.6653 0.00000
30 0.8071 0.00000
31 0.9864 0.00000
32 1.1821 0.00000
33 1.2637 0.00000
34 1.3944 0.00000
35 1.5673 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2099 2.00000
2 -24.0249 2.00000
3 -23.6923 2.00000
4 -23.3557 2.00000
5 -14.1276 2.00000
6 -13.4199 2.00000
7 -12.6603 2.00000
8 -11.6234 2.00000
9 -10.6154 2.00000
10 -9.7294 2.00000
11 -9.4762 2.00000
12 -9.2615 2.00000
13 -9.0493 2.00000
14 -8.6092 2.00000
15 -8.4655 2.00000
16 -8.2284 2.00000
17 -7.9499 2.00000
18 -7.7720 2.00000
19 -7.1503 2.00000
20 -6.9030 2.00000
21 -6.7645 2.00000
22 -6.5707 2.00000
23 -6.3297 2.00155
24 -6.2095 2.01666
25 -5.9720 1.98001
26 0.0557 0.00000
27 0.1983 0.00000
28 0.5796 0.00000
29 0.6662 0.00000
30 0.9501 0.00000
31 1.0771 0.00000
32 1.1366 0.00000
33 1.2874 0.00000
34 1.4160 0.00000
35 1.5290 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 -0.038 -0.019 0.002 0.047 0.024 -0.002
-16.765 20.571 0.048 0.025 -0.002 -0.060 -0.031 0.003
-0.038 0.048 -10.246 0.015 -0.039 12.656 -0.021 0.052
-0.019 0.025 0.015 -10.256 0.065 -0.021 12.670 -0.087
0.002 -0.002 -0.039 0.065 -10.347 0.052 -0.087 12.791
0.047 -0.060 12.656 -0.021 0.052 -15.553 0.028 -0.069
0.024 -0.031 -0.021 12.670 -0.087 0.028 -15.571 0.117
-0.002 0.003 0.052 -0.087 12.791 -0.069 0.117 -15.733
total augmentation occupancy for first ion, spin component: 1
3.020 0.578 0.130 0.066 -0.006 0.052 0.027 -0.002
0.578 0.140 0.121 0.062 -0.006 0.024 0.012 -0.001
0.130 0.121 2.264 -0.030 0.078 0.276 -0.021 0.053
0.066 0.062 -0.030 2.299 -0.131 -0.021 0.293 -0.089
-0.006 -0.006 0.078 -0.131 2.468 0.053 -0.090 0.413
0.052 0.024 0.276 -0.021 0.053 0.038 -0.006 0.015
0.027 0.012 -0.021 0.293 -0.090 -0.006 0.043 -0.025
-0.002 -0.001 0.053 -0.089 0.413 0.015 -0.025 0.078
------------------------ 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 -4.29209 873.05156 -29.11644 -49.80989 -66.04583 -602.50743
Hartree 722.09188 1325.23756 760.90963 -50.59590 -33.71468 -425.70434
E(xc) -204.12716 -203.61672 -204.42311 0.05514 -0.06704 -0.37848
Local -1291.24880 -2756.81648 -1325.69941 106.71032 95.30062 1011.87091
n-local 17.01014 16.46797 16.11708 0.34708 -0.68495 -0.25648
augment 6.83612 6.77459 8.14012 -0.47600 0.31910 0.68358
Kinetic 743.21100 728.57621 763.52407 -6.15886 4.87598 16.23275
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9858639 -2.7922499 -3.0150084 0.0719043 -0.0167996 -0.0594875
in kB -4.7838834 -4.4736796 -4.8305781 0.1152034 -0.0269159 -0.0953094
external PRESSURE = -4.6960470 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
-----------------------------------------------------------------------------------------------
-.277E+02 0.167E+03 0.564E+02 0.284E+02 -.183E+03 -.643E+02 -.751E+00 0.154E+02 0.787E+01 -.157E-03 -.120E-03 0.531E-03
-.546E+02 -.359E+02 0.142E+03 0.504E+02 0.306E+02 -.159E+03 0.424E+01 0.525E+01 0.169E+02 0.289E-03 0.171E-03 -.101E-03
0.131E+02 0.556E+02 -.131E+03 -.432E+00 -.577E+02 0.141E+03 -.127E+02 0.206E+01 -.101E+02 0.176E-04 -.221E-03 0.178E-03
0.104E+03 -.164E+03 0.230E+02 -.138E+03 0.174E+03 -.366E+02 0.342E+02 -.935E+01 0.136E+02 -.652E-03 0.636E-03 0.722E-04
0.109E+03 0.134E+03 0.972E+00 -.111E+03 -.136E+03 -.117E+01 0.285E+01 0.236E+01 0.205E+00 -.291E-03 -.885E-04 0.485E-03
-.157E+03 0.655E+02 0.155E+02 0.160E+03 -.666E+02 -.148E+02 -.371E+01 0.111E+01 -.710E+00 0.615E-03 -.909E-03 0.557E-03
0.830E+02 -.288E+02 -.143E+03 -.846E+02 0.302E+02 0.146E+03 0.154E+01 -.144E+01 -.260E+01 -.792E-04 0.518E-03 -.229E-03
-.195E+02 -.144E+03 0.396E+02 0.189E+02 0.148E+03 -.397E+02 0.509E+00 -.311E+01 0.723E-01 -.121E-03 0.141E-02 0.191E-04
0.883E+01 0.442E+02 -.235E+02 -.883E+01 -.470E+02 0.251E+02 0.352E-04 0.274E+01 -.166E+01 -.454E-04 -.763E-04 0.678E-04
0.441E+02 0.133E+02 0.277E+02 -.466E+02 -.131E+02 -.297E+02 0.248E+01 -.167E+00 0.196E+01 -.518E-04 -.249E-04 0.726E-04
-.323E+02 0.301E+02 0.310E+02 0.338E+02 -.320E+02 -.332E+02 -.149E+01 0.188E+01 0.216E+01 0.739E-04 -.109E-03 -.421E-04
-.417E+02 -.288E+00 -.309E+02 0.435E+02 0.939E+00 0.334E+02 -.183E+01 -.638E+00 -.248E+01 0.755E-04 -.243E-04 0.109E-03
0.482E+02 0.176E+01 -.188E+02 -.514E+02 -.217E+01 0.192E+02 0.316E+01 0.394E+00 -.391E+00 -.341E-04 0.375E-04 0.219E-04
-.105E+02 -.120E+02 -.462E+02 0.120E+02 0.126E+02 0.489E+02 -.147E+01 -.581E+00 -.273E+01 -.253E-05 0.552E-04 0.351E-04
0.291E+02 -.237E+02 0.232E+02 -.321E+02 0.244E+02 -.242E+02 0.290E+01 -.800E+00 0.952E+00 -.186E-05 0.991E-04 -.622E-05
-.273E+02 -.270E+02 0.249E+02 0.295E+02 0.284E+02 -.267E+02 -.214E+01 -.142E+01 0.180E+01 -.276E-05 0.102E-03 -.462E-04
-.178E+02 -.285E+02 -.249E+02 0.182E+02 0.294E+02 0.277E+02 -.446E+00 -.912E+00 -.279E+01 -.243E-04 0.104E-03 0.540E-04
-.706E+02 -.564E+02 0.110E+02 0.779E+02 0.598E+02 -.126E+02 -.732E+01 -.339E+01 0.166E+01 -.470E-03 -.998E-04 0.128E-03
-----------------------------------------------------------------------------------------------
-.200E+02 -.937E+01 -.237E+02 -.284E-13 -.711E-14 -.178E-13 0.200E+02 0.936E+01 0.237E+02 -.863E-03 0.146E-02 0.191E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64384 2.55127 4.77266 0.025879 0.016694 -0.016151
5.56534 4.76870 3.52230 0.005406 -0.047677 -0.005140
3.24467 3.75644 6.73895 -0.000849 0.020600 0.023187
2.68449 6.39676 6.27588 0.027227 0.040378 -0.030965
3.27352 2.51207 5.67251 -0.006727 -0.022604 0.007070
5.97554 3.36387 4.26845 -0.020522 -0.000894 0.000038
2.55785 5.13248 7.32904 -0.001944 -0.046344 0.021469
5.38104 6.39970 3.61976 -0.000698 0.043367 -0.006738
3.27418 1.24121 6.44017 0.005310 -0.035676 0.012571
2.10578 2.59442 4.75374 -0.030172 0.015644 -0.016767
6.66384 2.50317 3.27696 0.010928 -0.006241 -0.022876
6.83999 3.67306 5.44188 0.006146 0.013699 0.019631
1.09679 4.94153 7.50844 -0.019424 -0.008564 -0.011682
3.25665 5.41116 8.61356 0.012465 0.019121 -0.001175
4.01358 6.77966 3.17050 -0.014527 -0.016962 -0.013622
6.39909 7.07273 2.76548 0.016748 0.003030 0.015703
5.56232 6.85148 5.04074 -0.014038 0.008229 0.001412
3.56234 6.77548 6.09957 -0.001209 0.004198 0.024034
-----------------------------------------------------------------------------------
total drift: 0.003632 -0.006952 0.014891
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4398671866 eV
energy without entropy= -90.4566495344 energy(sigma->0) = -90.44546130
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.979 0.005 4.218
2 1.234 2.975 0.005 4.214
3 1.235 2.977 0.005 4.216
4 1.245 2.945 0.010 4.201
5 0.671 0.959 0.310 1.940
6 0.671 0.958 0.309 1.937
7 0.675 0.962 0.301 1.937
8 0.687 0.979 0.205 1.871
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 0.153
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 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.07
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 161.486
User time (sec): 160.430
System time (sec): 1.056
Elapsed time (sec): 161.990
Maximum memory used (kb): 885932.
Average memory used (kb): N/A
Minor page faults: 179211
Major page faults: 0
Voluntary context switches: 5823