iterations/neb0_image04_iter235_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 07:27:53
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.465 0.260 0.490- 6 1.63 5 1.64
2 0.552 0.504 0.424- 6 1.63 8 1.64
3 0.288 0.347 0.677- 5 1.64 7 1.64
4 0.253 0.582 0.557- 18 0.97 7 1.66
5 0.325 0.230 0.569- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.596 0.348 0.447- 11 1.48 12 1.48 2 1.63 1 1.63
7 0.246 0.504 0.703- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.575 0.665 0.400- 16 1.50 15 1.50 17 1.50 2 1.64
9 0.343 0.103 0.646- 5 1.49
10 0.217 0.215 0.468- 5 1.49
11 0.647 0.290 0.321- 6 1.48
12 0.699 0.343 0.553- 6 1.48
13 0.106 0.513 0.753- 7 1.49
14 0.345 0.559 0.799- 7 1.49
15 0.448 0.737 0.431- 8 1.50
16 0.614 0.691 0.258- 8 1.50
17 0.686 0.716 0.488- 8 1.50
18 0.204 0.665 0.547- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.465190860 0.260023740 0.490350460
0.552444030 0.503778810 0.424249370
0.288433420 0.347410770 0.676837770
0.253485630 0.582089220 0.556842440
0.325031590 0.229604860 0.569457190
0.595629920 0.348236610 0.446809940
0.245867090 0.503632510 0.702700150
0.575022310 0.664839520 0.399728710
0.342717130 0.103437500 0.646343370
0.217200100 0.215075140 0.467881750
0.647220230 0.290302030 0.320509710
0.698912640 0.342802350 0.553212160
0.106273170 0.513448500 0.753164230
0.344751520 0.558905030 0.799471980
0.447559360 0.737167150 0.431079980
0.614479890 0.691044890 0.257877790
0.685581720 0.715645170 0.487708840
0.204285370 0.665074040 0.546832360
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)
0.46519086 0.26002374 0.49035046
0.55244403 0.50377881 0.42424937
0.28843342 0.34741077 0.67683777
0.25348563 0.58208922 0.55684244
0.32503159 0.22960486 0.56945719
0.59562992 0.34823661 0.44680994
0.24586709 0.50363251 0.70270015
0.57502231 0.66483952 0.39972871
0.34271713 0.10343750 0.64634337
0.21720010 0.21507514 0.46788175
0.64722023 0.29030203 0.32050971
0.69891264 0.34280235 0.55321216
0.10627317 0.51344850 0.75316423
0.34475152 0.55890503 0.79947198
0.44755936 0.73716715 0.43107998
0.61447989 0.69104489 0.25787779
0.68558172 0.71564517 0.48770884
0.20428537 0.66507404 0.54683236
position of ions in cartesian coordinates (Angst):
4.65190860 2.60023740 4.90350460
5.52444030 5.03778810 4.24249370
2.88433420 3.47410770 6.76837770
2.53485630 5.82089220 5.56842440
3.25031590 2.29604860 5.69457190
5.95629920 3.48236610 4.46809940
2.45867090 5.03632510 7.02700150
5.75022310 6.64839520 3.99728710
3.42717130 1.03437500 6.46343370
2.17200100 2.15075140 4.67881750
6.47220230 2.90302030 3.20509710
6.98912640 3.42802350 5.53212160
1.06273170 5.13448500 7.53164230
3.44751520 5.58905030 7.99471980
4.47559360 7.37167150 4.31079980
6.14479890 6.91044890 2.57877790
6.85581720 7.15645170 4.87708840
2.04285370 6.65074040 5.46832360
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4065 (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) : 0.3679044E+03 (-0.1429477E+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 = 898.16348834
-Hartree energ DENC = -2691.65937593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83799179
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00179992
eigenvalues EBANDS = -271.16432426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.90439785 eV
energy without entropy = 367.90259793 energy(sigma->0) = 367.90379788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3664045E+03 (-0.3550235E+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 = 898.16348834
-Hartree energ DENC = -2691.65937593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83799179
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00444079
eigenvalues EBANDS = -637.57144735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.49991563 eV
energy without entropy = 1.49547484 energy(sigma->0) = 1.49843536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9752779E+02 (-0.9723969E+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 = 898.16348834
-Hartree energ DENC = -2691.65937593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83799179
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02629289
eigenvalues EBANDS = -735.12109243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.02787735 eV
energy without entropy = -96.05417024 energy(sigma->0) = -96.03664165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4277277E+01 (-0.4268297E+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 = 898.16348834
-Hartree energ DENC = -2691.65937593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83799179
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03024969
eigenvalues EBANDS = -739.40232655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30515467 eV
energy without entropy = -100.33540436 energy(sigma->0) = -100.31523790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8351336E-01 (-0.8347941E-01)
number of electron 49.9999944 magnetization
augmentation part 2.6847676 magnetization
Broyden mixing:
rms(total) = 0.22358E+01 rms(broyden)= 0.22348E+01
rms(prec ) = 0.27489E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.16348834
-Hartree energ DENC = -2691.65937593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83799179
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03010169
eigenvalues EBANDS = -739.48569191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38866803 eV
energy without entropy = -100.41876972 energy(sigma->0) = -100.39870193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8708395E+01 (-0.3117102E+01)
number of electron 49.9999950 magnetization
augmentation part 2.1204263 magnetization
Broyden mixing:
rms(total) = 0.11726E+01 rms(broyden)= 0.11722E+01
rms(prec ) = 0.13110E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1694
1.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.16348834
-Hartree energ DENC = -2795.89542602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60522546
PAW double counting = 3119.14239869 -3057.57739051
entropy T*S EENTRO = 0.02645062
eigenvalues EBANDS = -631.78017055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68027279 eV
energy without entropy = -91.70672340 energy(sigma->0) = -91.68908966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8626276E+00 (-0.1785798E+00)
number of electron 49.9999949 magnetization
augmentation part 2.0373642 magnetization
Broyden mixing:
rms(total) = 0.48446E+00 rms(broyden)= 0.48437E+00
rms(prec ) = 0.59592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
1.1144 1.4088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.16348834
-Hartree energ DENC = -2822.55550195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71154034
PAW double counting = 4752.56024454 -4691.11641614
entropy T*S EENTRO = 0.02606284
eigenvalues EBANDS = -606.24221433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81764517 eV
energy without entropy = -90.84370801 energy(sigma->0) = -90.82633279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4115402E+00 (-0.5431953E-01)
number of electron 49.9999949 magnetization
augmentation part 2.0554714 magnetization
Broyden mixing:
rms(total) = 0.17726E+00 rms(broyden)= 0.17723E+00
rms(prec ) = 0.24440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4197
2.1207 1.0691 1.0691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.16348834
-Hartree energ DENC = -2838.69872080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99639288
PAW double counting = 5479.50136056 -5418.07220443
entropy T*S EENTRO = 0.02470392
eigenvalues EBANDS = -590.95627659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40610493 eV
energy without entropy = -90.43080885 energy(sigma->0) = -90.41433957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9096154E-01 (-0.1559136E-01)
number of electron 49.9999949 magnetization
augmentation part 2.0648010 magnetization
Broyden mixing:
rms(total) = 0.56698E-01 rms(broyden)= 0.56619E-01
rms(prec ) = 0.10857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3364
2.2604 1.1300 1.1300 0.8253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.16348834
-Hartree energ DENC = -2853.26275956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92556280
PAW double counting = 5795.77104049 -5734.38976637
entropy T*S EENTRO = 0.02647592
eigenvalues EBANDS = -577.18433620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31514338 eV
energy without entropy = -90.34161930 energy(sigma->0) = -90.32396869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.1428978E-01 (-0.3549993E-02)
number of electron 49.9999949 magnetization
augmentation part 2.0566337 magnetization
Broyden mixing:
rms(total) = 0.34685E-01 rms(broyden)= 0.34673E-01
rms(prec ) = 0.71036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3720
2.1680 1.8278 1.0520 1.0520 0.7601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.16348834
-Hartree energ DENC = -2859.79248023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23287808
PAW double counting = 5840.79269071 -5779.43249953
entropy T*S EENTRO = 0.02469975
eigenvalues EBANDS = -570.92478192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30085360 eV
energy without entropy = -90.32555335 energy(sigma->0) = -90.30908685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1602470E-02 (-0.1307621E-02)
number of electron 49.9999949 magnetization
augmentation part 2.0512068 magnetization
Broyden mixing:
rms(total) = 0.21710E-01 rms(broyden)= 0.21695E-01
rms(prec ) = 0.46394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4435
2.4060 2.4060 1.0906 1.0906 0.8337 0.8337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.16348834
-Hartree energ DENC = -2864.74353213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37006136
PAW double counting = 5811.51748211 -5750.14029622
entropy T*S EENTRO = 0.02436386
eigenvalues EBANDS = -566.12917458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30245607 eV
energy without entropy = -90.32681993 energy(sigma->0) = -90.31057736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3384479E-02 (-0.3462041E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0542940 magnetization
Broyden mixing:
rms(total) = 0.13705E-01 rms(broyden)= 0.13674E-01
rms(prec ) = 0.29351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4163
2.5277 2.5277 1.1834 1.1834 0.9924 0.7498 0.7498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.16348834
-Hartree energ DENC = -2867.42855373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41555850
PAW double counting = 5775.07099990 -5713.66805970
entropy T*S EENTRO = 0.02511516
eigenvalues EBANDS = -563.51954022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30584055 eV
energy without entropy = -90.33095572 energy(sigma->0) = -90.31421227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2959761E-02 (-0.1651711E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0555948 magnetization
Broyden mixing:
rms(total) = 0.11045E-01 rms(broyden)= 0.11030E-01
rms(prec ) = 0.21020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5200
3.1881 2.3486 1.8514 1.1618 1.1618 0.9804 0.7340 0.7340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.16348834
-Hartree energ DENC = -2868.77095264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43403204
PAW double counting = 5764.40636306 -5702.99421175
entropy T*S EENTRO = 0.02449870
eigenvalues EBANDS = -562.20716925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30880031 eV
energy without entropy = -90.33329901 energy(sigma->0) = -90.31696655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 745
total energy-change (2. order) :-0.4137397E-02 (-0.3205719E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0529656 magnetization
Broyden mixing:
rms(total) = 0.71817E-02 rms(broyden)= 0.71677E-02
rms(prec ) = 0.12318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5550
3.9915 2.4503 2.1125 1.1303 1.1303 0.9635 0.8085 0.7040 0.7040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.16348834
-Hartree energ DENC = -2871.01428213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48780823
PAW double counting = 5774.33891206 -5712.92933722
entropy T*S EENTRO = 0.02481670
eigenvalues EBANDS = -560.01949488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31293771 eV
energy without entropy = -90.33775441 energy(sigma->0) = -90.32120994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1357043E-02 (-0.3729727E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0530720 magnetization
Broyden mixing:
rms(total) = 0.51476E-02 rms(broyden)= 0.51456E-02
rms(prec ) = 0.85967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5962
4.2675 2.3977 2.3977 1.1812 1.1812 1.0739 1.0739 0.9489 0.7202 0.7202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.16348834
-Hartree energ DENC = -2871.13456742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47465084
PAW double counting = 5768.96134072 -5707.54814539
entropy T*S EENTRO = 0.02465563
eigenvalues EBANDS = -559.89086867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31429475 eV
energy without entropy = -90.33895038 energy(sigma->0) = -90.32251330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 710
total energy-change (2. order) :-0.2682210E-02 (-0.1280513E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0545716 magnetization
Broyden mixing:
rms(total) = 0.46623E-02 rms(broyden)= 0.46577E-02
rms(prec ) = 0.68389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6837
5.4968 2.6790 2.0617 1.7985 1.1114 1.1114 0.9464 0.9464 0.9365 0.7165
0.7165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.16348834
-Hartree energ DENC = -2871.30495728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46654974
PAW double counting = 5765.83912656 -5704.42438403
entropy T*S EENTRO = 0.02472389
eigenvalues EBANDS = -559.71667537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31697696 eV
energy without entropy = -90.34170086 energy(sigma->0) = -90.32521826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.8057029E-03 (-0.1801769E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0543217 magnetization
Broyden mixing:
rms(total) = 0.38450E-02 rms(broyden)= 0.38431E-02
rms(prec ) = 0.53118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6805
5.7693 2.8644 2.1579 1.9644 1.1534 1.1534 0.8995 0.8995 0.9925 0.8793
0.7162 0.7162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.16348834
-Hartree energ DENC = -2871.27937240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45962445
PAW double counting = 5764.63220627 -5703.21786110
entropy T*S EENTRO = 0.02462155
eigenvalues EBANDS = -559.73564097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31778267 eV
energy without entropy = -90.34240421 energy(sigma->0) = -90.32598985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 713
total energy-change (2. order) :-0.6110690E-03 (-0.1661786E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0542408 magnetization
Broyden mixing:
rms(total) = 0.15563E-02 rms(broyden)= 0.15544E-02
rms(prec ) = 0.23820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7107
6.1858 2.9249 2.4571 1.5409 1.5409 1.0088 1.0088 1.1646 1.1646 0.7177
0.7177 0.9037 0.9037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.16348834
-Hartree energ DENC = -2871.31934120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45852931
PAW double counting = 5766.20771853 -5704.79288262
entropy T*S EENTRO = 0.02465992
eigenvalues EBANDS = -559.69571721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31839373 eV
energy without entropy = -90.34305366 energy(sigma->0) = -90.32661371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.4687441E-03 (-0.1059045E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0537671 magnetization
Broyden mixing:
rms(total) = 0.11813E-02 rms(broyden)= 0.11797E-02
rms(prec ) = 0.15933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7637
6.7737 3.3745 2.5250 2.1144 1.4021 0.9646 0.9646 1.1175 1.1175 0.9871
0.9589 0.9589 0.7162 0.7162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.16348834
-Hartree energ DENC = -2871.38522615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46252526
PAW double counting = 5768.90716092 -5707.49313334
entropy T*S EENTRO = 0.02465086
eigenvalues EBANDS = -559.63347956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31886248 eV
energy without entropy = -90.34351334 energy(sigma->0) = -90.32707943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.1771543E-03 (-0.1509683E-05)
number of electron 49.9999949 magnetization
augmentation part 2.0537941 magnetization
Broyden mixing:
rms(total) = 0.10997E-02 rms(broyden)= 0.10996E-02
rms(prec ) = 0.14174E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8094
7.1939 3.9537 2.5838 2.2349 1.0380 1.0380 1.3373 1.1595 1.1595 1.1221
1.1221 0.7174 0.7174 0.9125 0.8504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.16348834
-Hartree energ DENC = -2871.36238626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46071729
PAW double counting = 5768.49662808 -5707.08235527
entropy T*S EENTRO = 0.02465733
eigenvalues EBANDS = -559.65494034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31903963 eV
energy without entropy = -90.34369696 energy(sigma->0) = -90.32725874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.7756224E-04 (-0.9774873E-06)
number of electron 49.9999949 magnetization
augmentation part 2.0538369 magnetization
Broyden mixing:
rms(total) = 0.60394E-03 rms(broyden)= 0.60378E-03
rms(prec ) = 0.78836E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8663
7.5554 4.3850 2.6600 2.4086 1.9290 1.0179 1.0179 1.2117 1.2117 1.1004
1.1004 1.0486 0.7171 0.7171 0.8897 0.8897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.16348834
-Hartree energ DENC = -2871.35314302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46018600
PAW double counting = 5767.92427332 -5706.51006708
entropy T*S EENTRO = 0.02465020
eigenvalues EBANDS = -559.66365615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31911720 eV
energy without entropy = -90.34376740 energy(sigma->0) = -90.32733393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.5544999E-04 (-0.1701698E-05)
number of electron 49.9999949 magnetization
augmentation part 2.0538491 magnetization
Broyden mixing:
rms(total) = 0.30950E-03 rms(broyden)= 0.30867E-03
rms(prec ) = 0.38234E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8317
7.7029 4.4570 2.5936 2.5936 1.7664 1.4022 1.0227 1.0227 1.1407 1.1407
1.1426 1.1426 0.7173 0.7173 0.8942 0.8415 0.8415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.16348834
-Hartree energ DENC = -2871.34503884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46009204
PAW double counting = 5767.40951672 -5705.99545053
entropy T*S EENTRO = 0.02464715
eigenvalues EBANDS = -559.67157870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31917265 eV
energy without entropy = -90.34381979 energy(sigma->0) = -90.32738836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.6193205E-05 (-0.2064999E-06)
number of electron 49.9999949 magnetization
augmentation part 2.0538491 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.16348834
-Hartree energ DENC = -2871.33962473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45978086
PAW double counting = 5767.24218266 -5705.82799891
entropy T*S EENTRO = 0.02464610
eigenvalues EBANDS = -559.67680436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31917884 eV
energy without entropy = -90.34382494 energy(sigma->0) = -90.32739421
--------------------------------------------------------------------------------------------------------
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 -79.6402 2 -79.6054 3 -79.6548 4 -79.5196 5 -93.0602
6 -93.0316 7 -92.9560 8 -92.6654 9 -39.5672 10 -39.5798
11 -39.5933 12 -39.6058 13 -39.5576 14 -39.4702 15 -39.5399
16 -39.5716 17 -39.5471 18 -43.9389
E-fermi : -5.6914 XC(G=0): -2.6670 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1855 2.00000
2 -23.9266 2.00000
3 -23.6099 2.00000
4 -23.2983 2.00000
5 -14.1199 2.00000
6 -13.4010 2.00000
7 -12.4820 2.00000
8 -11.4812 2.00000
9 -10.4246 2.00000
10 -9.8590 2.00000
11 -9.3839 2.00000
12 -9.3128 2.00000
13 -8.7781 2.00000
14 -8.6714 2.00000
15 -8.4473 2.00000
16 -8.0303 2.00000
17 -7.8383 2.00000
18 -7.3050 2.00000
19 -7.1900 2.00000
20 -7.1142 2.00000
21 -6.6897 2.00000
22 -6.3676 2.00002
23 -6.1867 2.00257
24 -5.8789 2.03468
25 -5.8442 1.96032
26 -0.0840 0.00000
27 0.1757 0.00000
28 0.4985 0.00000
29 0.6481 0.00000
30 0.9696 0.00000
31 1.1682 0.00000
32 1.4025 0.00000
33 1.5054 0.00000
34 1.6107 0.00000
35 1.7626 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1860 2.00000
2 -23.9271 2.00000
3 -23.6104 2.00000
4 -23.2988 2.00000
5 -14.1201 2.00000
6 -13.4014 2.00000
7 -12.4823 2.00000
8 -11.4822 2.00000
9 -10.4230 2.00000
10 -9.8603 2.00000
11 -9.3839 2.00000
12 -9.3162 2.00000
13 -8.7779 2.00000
14 -8.6697 2.00000
15 -8.4480 2.00000
16 -8.0316 2.00000
17 -7.8391 2.00000
18 -7.3045 2.00000
19 -7.1898 2.00000
20 -7.1163 2.00000
21 -6.6912 2.00000
22 -6.3698 2.00002
23 -6.1874 2.00253
24 -5.8758 2.02998
25 -5.8501 1.97671
26 0.1177 0.00000
27 0.2286 0.00000
28 0.4738 0.00000
29 0.5687 0.00000
30 0.8988 0.00000
31 1.0202 0.00000
32 1.3674 0.00000
33 1.4543 0.00000
34 1.6439 0.00000
35 1.6588 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1860 2.00000
2 -23.9270 2.00000
3 -23.6104 2.00000
4 -23.2989 2.00000
5 -14.1197 2.00000
6 -13.4014 2.00000
7 -12.4837 2.00000
8 -11.4819 2.00000
9 -10.4198 2.00000
10 -9.8617 2.00000
11 -9.3904 2.00000
12 -9.3131 2.00000
13 -8.7777 2.00000
14 -8.6653 2.00000
15 -8.4492 2.00000
16 -8.0318 2.00000
17 -7.8437 2.00000
18 -7.3003 2.00000
19 -7.1943 2.00000
20 -7.1148 2.00000
21 -6.6897 2.00000
22 -6.3665 2.00002
23 -6.1899 2.00240
24 -5.8799 2.03612
25 -5.8415 1.95236
26 -0.0082 0.00000
27 0.2578 0.00000
28 0.4893 0.00000
29 0.6927 0.00000
30 0.8724 0.00000
31 1.0260 0.00000
32 1.1367 0.00000
33 1.5678 0.00000
34 1.6931 0.00000
35 1.7722 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1861 2.00000
2 -23.9270 2.00000
3 -23.6103 2.00000
4 -23.2988 2.00000
5 -14.1202 2.00000
6 -13.4013 2.00000
7 -12.4824 2.00000
8 -11.4819 2.00000
9 -10.4246 2.00000
10 -9.8596 2.00000
11 -9.3843 2.00000
12 -9.3135 2.00000
13 -8.7783 2.00000
14 -8.6717 2.00000
15 -8.4478 2.00000
16 -8.0316 2.00000
17 -7.8388 2.00000
18 -7.3055 2.00000
19 -7.1900 2.00000
20 -7.1156 2.00000
21 -6.6904 2.00000
22 -6.3680 2.00002
23 -6.1877 2.00251
24 -5.8790 2.03478
25 -5.8458 1.96496
26 -0.0306 0.00000
27 0.2022 0.00000
28 0.5568 0.00000
29 0.6921 0.00000
30 0.7279 0.00000
31 1.2400 0.00000
32 1.3597 0.00000
33 1.4494 0.00000
34 1.5983 0.00000
35 1.6572 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1859 2.00000
2 -23.9271 2.00000
3 -23.6104 2.00000
4 -23.2990 2.00000
5 -14.1197 2.00000
6 -13.4015 2.00000
7 -12.4835 2.00000
8 -11.4821 2.00000
9 -10.4178 2.00000
10 -9.8624 2.00000
11 -9.3898 2.00000
12 -9.3160 2.00000
13 -8.7769 2.00000
14 -8.6632 2.00000
15 -8.4494 2.00000
16 -8.0326 2.00000
17 -7.8440 2.00000
18 -7.2992 2.00000
19 -7.1934 2.00000
20 -7.1163 2.00000
21 -6.6903 2.00000
22 -6.3682 2.00002
23 -6.1899 2.00240
24 -5.8761 2.03049
25 -5.8463 1.96633
26 0.1850 0.00000
27 0.3132 0.00000
28 0.5108 0.00000
29 0.5804 0.00000
30 0.8342 0.00000
31 1.0058 0.00000
32 1.2033 0.00000
33 1.3990 0.00000
34 1.4490 0.00000
35 1.7128 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1859 2.00000
2 -23.9270 2.00000
3 -23.6104 2.00000
4 -23.2988 2.00000
5 -14.1197 2.00000
6 -13.4013 2.00000
7 -12.4837 2.00000
8 -11.4819 2.00000
9 -10.4194 2.00000
10 -9.8619 2.00000
11 -9.3902 2.00000
12 -9.3133 2.00000
13 -8.7773 2.00000
14 -8.6650 2.00000
15 -8.4492 2.00000
16 -8.0325 2.00000
17 -7.8436 2.00000
18 -7.3002 2.00000
19 -7.1936 2.00000
20 -7.1152 2.00000
21 -6.6895 2.00000
22 -6.3662 2.00002
23 -6.1904 2.00237
24 -5.8793 2.03522
25 -5.8423 1.95487
26 0.0127 0.00000
27 0.3115 0.00000
28 0.5104 0.00000
29 0.6952 0.00000
30 0.8611 0.00000
31 0.9688 0.00000
32 1.2978 0.00000
33 1.4233 0.00000
34 1.5462 0.00000
35 1.6222 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1861 2.00000
2 -23.9270 2.00000
3 -23.6102 2.00000
4 -23.2989 2.00000
5 -14.1202 2.00000
6 -13.4013 2.00000
7 -12.4824 2.00000
8 -11.4821 2.00000
9 -10.4226 2.00000
10 -9.8605 2.00000
11 -9.3838 2.00000
12 -9.3165 2.00000
13 -8.7775 2.00000
14 -8.6695 2.00000
15 -8.4480 2.00000
16 -8.0324 2.00000
17 -7.8389 2.00000
18 -7.3042 2.00000
19 -7.1893 2.00000
20 -7.1168 2.00000
21 -6.6910 2.00000
22 -6.3695 2.00002
23 -6.1876 2.00252
24 -5.8749 2.02853
25 -5.8510 1.97890
26 0.1112 0.00000
27 0.2610 0.00000
28 0.5616 0.00000
29 0.6680 0.00000
30 0.9311 0.00000
31 0.9574 0.00000
32 1.2469 0.00000
33 1.3611 0.00000
34 1.5149 0.00000
35 1.6511 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1855 2.00000
2 -23.9267 2.00000
3 -23.6100 2.00000
4 -23.2985 2.00000
5 -14.1196 2.00000
6 -13.4012 2.00000
7 -12.4833 2.00000
8 -11.4818 2.00000
9 -10.4173 2.00000
10 -9.8624 2.00000
11 -9.3895 2.00000
12 -9.3159 2.00000
13 -8.7761 2.00000
14 -8.6627 2.00000
15 -8.4489 2.00000
16 -8.0330 2.00000
17 -7.8436 2.00000
18 -7.2983 2.00000
19 -7.1923 2.00000
20 -7.1160 2.00000
21 -6.6895 2.00000
22 -6.3672 2.00002
23 -6.1899 2.00240
24 -5.8749 2.02856
25 -5.8466 1.96735
26 0.1688 0.00000
27 0.3549 0.00000
28 0.5707 0.00000
29 0.6008 0.00000
30 0.8916 0.00000
31 1.0601 0.00000
32 1.1472 0.00000
33 1.3362 0.00000
34 1.5237 0.00000
35 1.5969 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
13.675 -16.755 -0.029 -0.018 0.004 0.036 0.022 -0.005
-16.755 20.559 0.036 0.022 -0.005 -0.046 -0.028 0.006
-0.029 0.036 -10.240 0.020 -0.054 12.647 -0.027 0.072
-0.018 0.022 0.020 -10.234 0.058 -0.027 12.639 -0.078
0.004 -0.005 -0.054 0.058 -10.334 0.072 -0.078 12.773
0.036 -0.046 12.647 -0.027 0.072 -15.539 0.037 -0.097
0.022 -0.028 -0.027 12.639 -0.078 0.037 -15.528 0.104
-0.005 0.006 0.072 -0.078 12.773 -0.097 0.104 -15.708
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.100 0.060 -0.013 0.040 0.024 -0.005
0.583 0.140 0.092 0.057 -0.012 0.018 0.011 -0.003
0.100 0.092 2.285 -0.046 0.111 0.287 -0.029 0.074
0.060 0.057 -0.046 2.286 -0.117 -0.029 0.282 -0.079
-0.013 -0.012 0.111 -0.117 2.477 0.074 -0.079 0.416
0.040 0.018 0.287 -0.029 0.074 0.041 -0.008 0.021
0.024 0.011 -0.029 0.282 -0.079 -0.008 0.040 -0.022
-0.005 -0.003 0.074 -0.079 0.416 0.021 -0.022 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 254.20799 1001.31072 -357.35727 -48.18293 -151.31691 -565.19661
Hartree 997.25983 1399.34193 474.74587 -22.92390 -98.35866 -410.05422
E(xc) -204.39499 -203.41787 -204.52630 -0.12286 -0.15904 -0.32907
Local -1840.19962 -2942.95563 -711.65216 60.87706 243.11518 963.82451
n-local 16.17510 15.91314 15.99183 -0.56358 0.10327 0.63618
augment 7.93022 6.05610 8.14044 0.72184 0.29950 0.32368
Kinetic 758.32044 713.31604 764.55111 10.22504 6.30826 10.45665
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1679936 -2.9025156 -2.5734352 0.0306622 -0.0084074 -0.3388708
in kB -5.0756876 -4.6503448 -4.1230995 0.0491262 -0.0134702 -0.5429311
external PRESSURE = -4.6163773 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
-----------------------------------------------------------------------------------------------
-.461E+02 0.159E+03 0.622E+02 0.477E+02 -.171E+03 -.694E+02 -.155E+01 0.116E+02 0.723E+01 -.584E-03 -.129E-02 0.152E-03
-.503E+02 -.639E+02 0.707E+02 0.366E+02 0.633E+02 -.703E+02 0.137E+02 0.767E+00 -.503E+00 -.107E-03 0.257E-03 0.877E-04
0.653E+02 0.829E+02 -.165E+03 -.637E+02 -.904E+02 0.181E+03 -.165E+01 0.762E+01 -.163E+02 -.396E-03 0.385E-03 0.637E-03
0.688E+02 -.115E+03 0.834E+02 -.469E+02 0.956E+02 -.107E+03 -.219E+02 0.192E+02 0.241E+02 0.910E-04 -.232E-03 0.108E-02
0.864E+02 0.154E+03 0.735E+01 -.885E+02 -.157E+03 -.782E+01 0.220E+01 0.285E+01 0.397E+00 0.425E-03 0.215E-03 0.957E-04
-.157E+03 0.691E+02 0.400E+02 0.161E+03 -.701E+02 -.405E+02 -.387E+01 0.102E+01 0.475E+00 -.374E-03 -.191E-02 0.402E-03
0.684E+02 -.721E+02 -.153E+03 -.696E+02 0.747E+02 0.155E+03 0.121E+01 -.242E+01 -.217E+01 -.667E-04 -.117E-03 0.143E-03
-.487E+02 -.143E+03 0.470E+02 0.494E+02 0.146E+03 -.476E+02 -.723E+00 -.352E+01 0.684E+00 -.151E-04 0.172E-02 -.793E-04
0.232E+01 0.451E+02 -.239E+02 -.194E+01 -.477E+02 0.256E+02 -.387E+00 0.269E+01 -.164E+01 0.374E-05 -.986E-04 0.528E-04
0.394E+02 0.209E+02 0.311E+02 -.417E+02 -.212E+02 -.333E+02 0.228E+01 0.311E+00 0.217E+01 -.270E-04 -.275E-04 -.874E-05
-.275E+02 0.229E+02 0.412E+02 0.287E+02 -.241E+02 -.441E+02 -.111E+01 0.126E+01 0.273E+01 0.774E-04 -.251E-03 -.144E-03
-.429E+02 0.942E+01 -.272E+02 0.452E+02 -.957E+01 0.296E+02 -.222E+01 0.110E+00 -.227E+01 0.150E-03 -.117E-03 0.153E-03
0.435E+02 -.831E+01 -.278E+02 -.465E+02 0.843E+01 0.290E+02 0.297E+01 -.211E+00 -.105E+01 0.890E-04 -.279E-04 -.452E-08
-.192E+02 -.232E+02 -.429E+02 0.212E+02 0.243E+02 0.450E+02 -.211E+01 -.116E+01 -.204E+01 -.974E-04 0.521E-05 -.499E-04
0.172E+02 -.345E+02 0.478E+01 -.197E+02 0.359E+02 -.418E+01 0.264E+01 -.145E+01 -.664E+00 -.976E-04 0.228E-03 0.684E-04
-.146E+02 -.184E+02 0.393E+02 0.153E+02 0.189E+02 -.422E+02 -.816E+00 -.555E+00 0.291E+01 0.386E-04 0.212E-03 -.136E-03
-.318E+02 -.249E+02 -.162E+02 0.339E+02 0.259E+02 0.180E+02 -.223E+01 -.104E+01 -.177E+01 0.486E-05 0.164E-03 0.395E-04
0.562E+02 -.900E+02 0.158E+02 -.603E+02 0.971E+02 -.169E+02 0.412E+01 -.711E+01 0.111E+01 0.835E-04 -.685E-04 0.136E-03
-----------------------------------------------------------------------------------------------
0.944E+01 -.300E+02 -.134E+02 -.355E-13 0.284E-13 0.000E+00 -.943E+01 0.300E+02 0.134E+02 -.802E-03 -.958E-03 0.262E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65191 2.60024 4.90350 -0.000729 -0.039841 0.040983
5.52444 5.03779 4.24249 0.018228 0.133712 -0.089027
2.88433 3.47411 6.76838 -0.093117 0.093597 0.036246
2.53486 5.82089 5.56842 0.030511 -0.014768 0.035490
3.25032 2.29605 5.69457 0.080121 -0.156378 -0.076301
5.95630 3.48237 4.46810 -0.051739 0.008308 -0.031742
2.45867 5.03633 7.02700 0.032007 0.113078 -0.112853
5.75022 6.64840 3.99729 -0.009234 0.149278 0.075519
3.42717 1.03437 6.46343 -0.007199 0.019067 0.017571
2.17200 2.15075 4.67882 -0.026550 0.048001 0.000132
6.47220 2.90302 3.20510 0.025819 -0.016345 -0.113107
6.98913 3.42802 5.53212 0.056819 -0.040351 0.130860
1.06273 5.13449 7.53164 -0.032878 -0.089089 0.144532
3.44752 5.58905 7.99472 -0.052000 0.013384 0.021425
4.47559 7.37167 4.31080 0.189977 -0.068854 -0.058240
6.14480 6.91045 2.57878 -0.045089 -0.057483 0.010806
6.85582 7.15645 4.87709 -0.104710 -0.055971 -0.022683
2.04285 6.65074 5.46832 -0.010237 -0.039347 -0.009611
-----------------------------------------------------------------------------------
total drift: 0.005973 0.006862 0.002915
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3191788386 eV
energy without entropy= -90.3438249382 energy(sigma->0) = -90.32739421
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.985 0.004 4.222
2 1.231 2.984 0.004 4.220
3 1.234 2.981 0.005 4.220
4 1.244 2.948 0.010 4.203
5 0.670 0.958 0.312 1.940
6 0.669 0.965 0.319 1.952
7 0.674 0.961 0.301 1.935
8 0.684 0.972 0.203 1.860
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 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 0.150 0.001 0.000 0.150
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.77 1.16 26.08
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.931
User time (sec): 159.031
System time (sec): 0.900
Elapsed time (sec): 160.042
Maximum memory used (kb): 894600.
Average memory used (kb): N/A
Minor page faults: 173014
Major page faults: 0
Voluntary context switches: 2692