iterations/neb0_image02_iter288_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 09:56:50
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 0.454 0.268 0.483- 6 1.63 5 1.64
2 0.540 0.494 0.366- 6 1.64 8 1.65
3 0.311 0.359 0.694- 5 1.64 7 1.65
4 0.252 0.613 0.611- 18 0.97 7 1.66
5 0.325 0.242 0.581- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.585 0.349 0.428- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.240 0.503 0.734- 13 1.48 14 1.48 3 1.65 4 1.66
8 0.565 0.656 0.357- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.347 0.112 0.651- 5 1.49
10 0.203 0.238 0.495- 5 1.49
11 0.644 0.268 0.319- 6 1.48
12 0.681 0.371 0.539- 6 1.49
13 0.095 0.483 0.756- 7 1.48
14 0.311 0.552 0.855- 7 1.48
15 0.437 0.720 0.317- 8 1.48
16 0.672 0.688 0.258- 8 1.49
17 0.605 0.707 0.492- 8 1.50
18 0.341 0.649 0.595- 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)
0.453759460 0.268385800 0.483435230
0.540060960 0.493606660 0.365558790
0.311381080 0.359374140 0.694493420
0.252332480 0.613242690 0.610856270
0.325092170 0.241951380 0.580994590
0.584905830 0.348562640 0.427844410
0.240354020 0.502953350 0.733863810
0.565000700 0.656035860 0.357346260
0.347439810 0.112411830 0.650515790
0.203242660 0.238149960 0.495018850
0.644345580 0.267545030 0.318786670
0.681424610 0.371427850 0.539361540
0.094949110 0.483081740 0.755921120
0.311185150 0.552196030 0.854728330
0.437055700 0.719723220 0.317398710
0.671529140 0.687929590 0.257822750
0.605005880 0.707433270 0.492380210
0.341022150 0.648507240 0.594730850
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)
0.45375946 0.26838580 0.48343523
0.54006096 0.49360666 0.36555879
0.31138108 0.35937414 0.69449342
0.25233248 0.61324269 0.61085627
0.32509217 0.24195138 0.58099459
0.58490583 0.34856264 0.42784441
0.24035402 0.50295335 0.73386381
0.56500070 0.65603586 0.35734626
0.34743981 0.11241183 0.65051579
0.20324266 0.23814996 0.49501885
0.64434558 0.26754503 0.31878667
0.68142461 0.37142785 0.53936154
0.09494911 0.48308174 0.75592112
0.31118515 0.55219603 0.85472833
0.43705570 0.71972322 0.31739871
0.67152914 0.68792959 0.25782275
0.60500588 0.70743327 0.49238021
0.34102215 0.64850724 0.59473085
position of ions in cartesian coordinates (Angst):
4.53759460 2.68385800 4.83435230
5.40060960 4.93606660 3.65558790
3.11381080 3.59374140 6.94493420
2.52332480 6.13242690 6.10856270
3.25092170 2.41951380 5.80994590
5.84905830 3.48562640 4.27844410
2.40354020 5.02953350 7.33863810
5.65000700 6.56035860 3.57346260
3.47439810 1.12411830 6.50515790
2.03242660 2.38149960 4.95018850
6.44345580 2.67545030 3.18786670
6.81424610 3.71427850 5.39361540
0.94949110 4.83081740 7.55921120
3.11185150 5.52196030 8.54728330
4.37055700 7.19723220 3.17398710
6.71529140 6.87929590 2.57822750
6.05005880 7.07433270 4.92380210
3.41022150 6.48507240 5.94730850
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1348
Maximum index for augmentation-charges 4068 (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) : 0.3658808E+03 (-0.1429984E+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 = 828.31351867
-Hartree energ DENC = -2622.43662493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82302375
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01252453
eigenvalues EBANDS = -272.53140907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.88080189 eV
energy without entropy = 365.89332642 energy(sigma->0) = 365.88497673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3648018E+03 (-0.3530846E+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 = 828.31351867
-Hartree energ DENC = -2622.43662493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82302375
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145458
eigenvalues EBANDS = -637.34714215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.07904792 eV
energy without entropy = 1.07759334 energy(sigma->0) = 1.07856306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9666894E+02 (-0.9633660E+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 = 828.31351867
-Hartree energ DENC = -2622.43662493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82302375
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02214037
eigenvalues EBANDS = -734.03676556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58988970 eV
energy without entropy = -95.61203008 energy(sigma->0) = -95.59726983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4678819E+01 (-0.4667961E+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 = 828.31351867
-Hartree energ DENC = -2622.43662493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82302375
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02752073
eigenvalues EBANDS = -738.72096528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26870906 eV
energy without entropy = -100.29622979 energy(sigma->0) = -100.27788264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9295829E-01 (-0.9292102E-01)
number of electron 49.9999968 magnetization
augmentation part 2.6723156 magnetization
Broyden mixing:
rms(total) = 0.22258E+01 rms(broyden)= 0.22248E+01
rms(prec ) = 0.27373E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.31351867
-Hartree energ DENC = -2622.43662493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82302375
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02721220
eigenvalues EBANDS = -738.81361503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36166734 eV
energy without entropy = -100.38887954 energy(sigma->0) = -100.37073808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8686306E+01 (-0.3093581E+01)
number of electron 49.9999973 magnetization
augmentation part 2.1101278 magnetization
Broyden mixing:
rms(total) = 0.11729E+01 rms(broyden)= 0.11725E+01
rms(prec ) = 0.13058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1687
1.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.31351867
-Hartree energ DENC = -2725.72314583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61662231
PAW double counting = 3109.46614976 -3047.88288932
entropy T*S EENTRO = 0.02615897
eigenvalues EBANDS = -632.12692724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67536149 eV
energy without entropy = -91.70152045 energy(sigma->0) = -91.68408114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8253469E+00 (-0.1817161E+00)
number of electron 49.9999974 magnetization
augmentation part 2.0218280 magnetization
Broyden mixing:
rms(total) = 0.48478E+00 rms(broyden)= 0.48471E+00
rms(prec ) = 0.59023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2603
1.1418 1.3787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.31351867
-Hartree energ DENC = -2752.14781650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73106039
PAW double counting = 4748.18676538 -4686.71575591
entropy T*S EENTRO = 0.02340071
eigenvalues EBANDS = -606.87633855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85001463 eV
energy without entropy = -90.87341534 energy(sigma->0) = -90.85781487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3789579E+00 (-0.5506776E-01)
number of electron 49.9999973 magnetization
augmentation part 2.0446035 magnetization
Broyden mixing:
rms(total) = 0.16931E+00 rms(broyden)= 0.16930E+00
rms(prec ) = 0.22862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
2.1977 1.1018 1.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.31351867
-Hartree energ DENC = -2766.93711280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96824566
PAW double counting = 5460.99955413 -5399.52900231
entropy T*S EENTRO = 0.02129437
eigenvalues EBANDS = -592.94270567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47105675 eV
energy without entropy = -90.49235112 energy(sigma->0) = -90.47815488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8305721E-01 (-0.1335550E-01)
number of electron 49.9999973 magnetization
augmentation part 2.0484070 magnetization
Broyden mixing:
rms(total) = 0.42608E-01 rms(broyden)= 0.42585E-01
rms(prec ) = 0.83107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5396
2.4065 1.1098 1.1098 1.5323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.31351867
-Hartree energ DENC = -2782.69289468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99947552
PAW double counting = 5769.95345072 -5708.53715360
entropy T*S EENTRO = 0.02040569
eigenvalues EBANDS = -578.07995306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38799954 eV
energy without entropy = -90.40840523 energy(sigma->0) = -90.39480144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3739740E-02 (-0.4890724E-02)
number of electron 49.9999973 magnetization
augmentation part 2.0375901 magnetization
Broyden mixing:
rms(total) = 0.32998E-01 rms(broyden)= 0.32982E-01
rms(prec ) = 0.54183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5350
2.2369 2.2369 0.9311 1.1351 1.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.31351867
-Hartree energ DENC = -2791.30863095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37519709
PAW double counting = 5810.41939729 -5749.01865773
entropy T*S EENTRO = 0.01951558
eigenvalues EBANDS = -569.81975094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38425980 eV
energy without entropy = -90.40377538 energy(sigma->0) = -90.39076499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.4085048E-02 (-0.9133446E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0417145 magnetization
Broyden mixing:
rms(total) = 0.11161E-01 rms(broyden)= 0.11157E-01
rms(prec ) = 0.30250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5446
2.6454 2.0593 1.0158 1.1538 1.1967 1.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.31351867
-Hartree energ DENC = -2791.59015312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28801710
PAW double counting = 5750.98592607 -5689.54857109
entropy T*S EENTRO = 0.01926164
eigenvalues EBANDS = -569.49149531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38834485 eV
energy without entropy = -90.40760649 energy(sigma->0) = -90.39476540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2957735E-02 (-0.6263585E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0445893 magnetization
Broyden mixing:
rms(total) = 0.13577E-01 rms(broyden)= 0.13571E-01
rms(prec ) = 0.23683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5105
2.6309 2.6309 1.1515 1.1515 0.9732 1.0179 1.0179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.31351867
-Hartree energ DENC = -2794.16791699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37385693
PAW double counting = 5755.66590629 -5694.21978254
entropy T*S EENTRO = 0.01884667
eigenvalues EBANDS = -567.01088282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39130259 eV
energy without entropy = -90.41014926 energy(sigma->0) = -90.39758481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2458895E-02 (-0.1976697E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0423058 magnetization
Broyden mixing:
rms(total) = 0.81088E-02 rms(broyden)= 0.81062E-02
rms(prec ) = 0.14935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6254
3.1933 2.5087 2.0404 0.9452 1.0905 1.0905 1.0672 1.0672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.31351867
-Hartree energ DENC = -2795.19029886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37480303
PAW double counting = 5742.16774470 -5680.71979243
entropy T*S EENTRO = 0.01868540
eigenvalues EBANDS = -565.99357319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39376148 eV
energy without entropy = -90.41244688 energy(sigma->0) = -90.39998995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3189961E-02 (-0.1484820E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0409164 magnetization
Broyden mixing:
rms(total) = 0.78147E-02 rms(broyden)= 0.78122E-02
rms(prec ) = 0.10955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6979
4.2430 2.4290 2.4290 1.1747 1.1747 1.0700 0.8942 0.9333 0.9333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.31351867
-Hartree energ DENC = -2796.69681162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41745701
PAW double counting = 5753.40279269 -5691.95466426
entropy T*S EENTRO = 0.01845306
eigenvalues EBANDS = -564.53284818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39695144 eV
energy without entropy = -90.41540450 energy(sigma->0) = -90.40310246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1451862E-02 (-0.2482684E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0404131 magnetization
Broyden mixing:
rms(total) = 0.58198E-02 rms(broyden)= 0.58194E-02
rms(prec ) = 0.81173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7400
4.9202 2.5583 2.4479 1.0716 1.0716 1.2673 1.1217 1.1217 0.9100 0.9100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.31351867
-Hartree energ DENC = -2797.14029747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42678826
PAW double counting = 5753.08300092 -5691.63620169
entropy T*S EENTRO = 0.01836647
eigenvalues EBANDS = -564.09872966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39840330 eV
energy without entropy = -90.41676978 energy(sigma->0) = -90.40452546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1378924E-02 (-0.1169744E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0426729 magnetization
Broyden mixing:
rms(total) = 0.39463E-02 rms(broyden)= 0.39399E-02
rms(prec ) = 0.54262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8301
5.9059 2.7593 2.5620 1.7443 1.0517 1.0517 1.1304 1.1304 0.9593 0.9593
0.8765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.31351867
-Hartree energ DENC = -2797.01478545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40925031
PAW double counting = 5746.44663494 -5684.99588584
entropy T*S EENTRO = 0.01840042
eigenvalues EBANDS = -564.21206648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39978223 eV
energy without entropy = -90.41818265 energy(sigma->0) = -90.40591570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.6391939E-03 (-0.1344127E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0425000 magnetization
Broyden mixing:
rms(total) = 0.32667E-02 rms(broyden)= 0.32666E-02
rms(prec ) = 0.40727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8086
6.1529 2.8882 2.3313 2.0896 1.0524 1.0524 1.1555 1.1555 0.9727 0.9727
0.9730 0.9075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.31351867
-Hartree energ DENC = -2797.07938051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40902443
PAW double counting = 5747.76006651 -5686.31063416
entropy T*S EENTRO = 0.01841565
eigenvalues EBANDS = -564.14658321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40042142 eV
energy without entropy = -90.41883708 energy(sigma->0) = -90.40655997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2915965E-03 (-0.6311757E-05)
number of electron 49.9999973 magnetization
augmentation part 2.0424810 magnetization
Broyden mixing:
rms(total) = 0.19596E-02 rms(broyden)= 0.19593E-02
rms(prec ) = 0.25227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9427
6.9987 3.5406 2.5179 2.3041 1.6401 1.0985 1.0985 1.1391 1.1391 1.0038
1.0038 0.8857 0.8857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.31351867
-Hartree energ DENC = -2797.02621065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40451729
PAW double counting = 5748.28050028 -5686.83039467
entropy T*S EENTRO = 0.01838190
eigenvalues EBANDS = -564.19617705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40071302 eV
energy without entropy = -90.41909492 energy(sigma->0) = -90.40684032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.2136364E-03 (-0.9138659E-05)
number of electron 49.9999973 magnetization
augmentation part 2.0417718 magnetization
Broyden mixing:
rms(total) = 0.73604E-03 rms(broyden)= 0.73363E-03
rms(prec ) = 0.94291E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9050
7.1579 3.9250 2.5852 2.2410 1.5860 1.0823 1.0823 1.0870 1.0870 1.1144
1.1144 0.9686 0.8776 0.7619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.31351867
-Hartree energ DENC = -2797.08792824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40867503
PAW double counting = 5752.31526942 -5690.86629012
entropy T*S EENTRO = 0.01836089
eigenvalues EBANDS = -564.13768351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40092665 eV
energy without entropy = -90.41928754 energy(sigma->0) = -90.40704695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2812585E-04 (-0.1117833E-05)
number of electron 49.9999973 magnetization
augmentation part 2.0417714 magnetization
Broyden mixing:
rms(total) = 0.82804E-03 rms(broyden)= 0.82789E-03
rms(prec ) = 0.10207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8994
7.3646 3.9808 2.5254 2.3389 1.1390 1.1390 1.5562 1.2128 1.2128 1.2430
1.2430 1.0314 0.8963 0.8043 0.8043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.31351867
-Hartree energ DENC = -2797.07894126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40815514
PAW double counting = 5751.69012795 -5690.24106067
entropy T*S EENTRO = 0.01837946
eigenvalues EBANDS = -564.14628526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40095478 eV
energy without entropy = -90.41933424 energy(sigma->0) = -90.40708127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.4071226E-04 (-0.9411248E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0418359 magnetization
Broyden mixing:
rms(total) = 0.59459E-03 rms(broyden)= 0.59443E-03
rms(prec ) = 0.76052E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9160
7.5534 4.2272 2.6628 2.6628 2.0100 1.1133 1.1133 1.0704 1.0704 1.3552
1.1509 1.1509 0.9185 0.8958 0.8958 0.8057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.31351867
-Hartree energ DENC = -2797.07024480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40793930
PAW double counting = 5750.39617002 -5688.94700912
entropy T*S EENTRO = 0.01839652
eigenvalues EBANDS = -564.15491729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40099549 eV
energy without entropy = -90.41939202 energy(sigma->0) = -90.40712767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1262336E-04 (-0.5984248E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0418693 magnetization
Broyden mixing:
rms(total) = 0.25892E-03 rms(broyden)= 0.25871E-03
rms(prec ) = 0.32635E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9000
7.6827 4.4964 2.6582 2.6582 2.0396 1.6354 1.1588 1.1588 1.0960 1.0960
1.1399 1.1399 0.9534 0.9534 0.8776 0.8776 0.6781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.31351867
-Hartree energ DENC = -2797.06156920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40762350
PAW double counting = 5750.16243891 -5688.71310773
entropy T*S EENTRO = 0.01838145
eigenvalues EBANDS = -564.16344491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40100812 eV
energy without entropy = -90.41938956 energy(sigma->0) = -90.40713526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2064572E-05 (-0.3535113E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0418693 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.31351867
-Hartree energ DENC = -2797.05895299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40746591
PAW double counting = 5750.22886757 -5688.77943781
entropy T*S EENTRO = 0.01837286
eigenvalues EBANDS = -564.16599559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40101018 eV
energy without entropy = -90.41938304 energy(sigma->0) = -90.40713447
--------------------------------------------------------------------------------------------------------
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 -79.7119 2 -79.7203 3 -79.6465 4 -79.6377 5 -93.0889
6 -93.1353 7 -92.9757 8 -92.8568 9 -39.6256 10 -39.5951
11 -39.6613 12 -39.6692 13 -39.6703 14 -39.6162 15 -39.8287
16 -39.8309 17 -39.8390 18 -44.0141
E-fermi : -5.8125 XC(G=0): -2.6776 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2417 2.00000
2 -24.0382 2.00000
3 -23.6888 2.00000
4 -23.3582 2.00000
5 -14.1468 2.00000
6 -13.3673 2.00000
7 -12.6071 2.00000
8 -11.6210 2.00000
9 -10.5674 2.00000
10 -9.7213 2.00000
11 -9.4785 2.00000
12 -9.2928 2.00000
13 -9.0182 2.00000
14 -8.6859 2.00000
15 -8.4605 2.00000
16 -8.2210 2.00000
17 -7.9878 2.00000
18 -7.7109 2.00000
19 -7.1680 2.00000
20 -6.8556 2.00000
21 -6.7690 2.00000
22 -6.5445 2.00000
23 -6.3619 2.00072
24 -6.1875 2.02342
25 -5.9698 1.97302
26 -0.1387 0.00000
27 0.0961 0.00000
28 0.5184 0.00000
29 0.6069 0.00000
30 0.6955 0.00000
31 1.0920 0.00000
32 1.4023 0.00000
33 1.4727 0.00000
34 1.5772 0.00000
35 1.7188 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2422 2.00000
2 -24.0387 2.00000
3 -23.6893 2.00000
4 -23.3588 2.00000
5 -14.1471 2.00000
6 -13.3677 2.00000
7 -12.6076 2.00000
8 -11.6213 2.00000
9 -10.5671 2.00000
10 -9.7210 2.00000
11 -9.4813 2.00000
12 -9.2930 2.00000
13 -9.0178 2.00000
14 -8.6863 2.00000
15 -8.4606 2.00000
16 -8.2205 2.00000
17 -7.9888 2.00000
18 -7.7119 2.00000
19 -7.1706 2.00000
20 -6.8569 2.00000
21 -6.7694 2.00000
22 -6.5454 2.00000
23 -6.3647 2.00067
24 -6.1815 2.02553
25 -5.9757 1.98799
26 -0.1023 0.00000
27 0.1759 0.00000
28 0.5525 0.00000
29 0.6270 0.00000
30 0.7446 0.00000
31 0.8762 0.00000
32 1.2702 0.00000
33 1.4372 0.00000
34 1.5970 0.00000
35 1.7060 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2421 2.00000
2 -24.0387 2.00000
3 -23.6894 2.00000
4 -23.3587 2.00000
5 -14.1468 2.00000
6 -13.3676 2.00000
7 -12.6082 2.00000
8 -11.6215 2.00000
9 -10.5651 2.00000
10 -9.7236 2.00000
11 -9.4789 2.00000
12 -9.2940 2.00000
13 -9.0182 2.00000
14 -8.6849 2.00000
15 -8.4612 2.00000
16 -8.2232 2.00000
17 -7.9915 2.00000
18 -7.7096 2.00000
19 -7.1681 2.00000
20 -6.8585 2.00000
21 -6.7708 2.00000
22 -6.5471 2.00000
23 -6.3588 2.00077
24 -6.1891 2.02288
25 -5.9659 1.96234
26 -0.1269 0.00000
27 0.1995 0.00000
28 0.5053 0.00000
29 0.6028 0.00000
30 0.8516 0.00000
31 1.0015 0.00000
32 1.0275 0.00000
33 1.4073 0.00000
34 1.5514 0.00000
35 1.6890 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2422 2.00000
2 -24.0387 2.00000
3 -23.6893 2.00000
4 -23.3587 2.00000
5 -14.1471 2.00000
6 -13.3674 2.00000
7 -12.6077 2.00000
8 -11.6216 2.00000
9 -10.5674 2.00000
10 -9.7220 2.00000
11 -9.4791 2.00000
12 -9.2943 2.00000
13 -9.0173 2.00000
14 -8.6859 2.00000
15 -8.4611 2.00000
16 -8.2221 2.00000
17 -7.9889 2.00000
18 -7.7111 2.00000
19 -7.1694 2.00000
20 -6.8552 2.00000
21 -6.7696 2.00000
22 -6.5452 2.00000
23 -6.3633 2.00069
24 -6.1885 2.02309
25 -5.9704 1.97454
26 -0.1085 0.00000
27 0.1723 0.00000
28 0.5084 0.00000
29 0.5918 0.00000
30 0.7560 0.00000
31 1.0119 0.00000
32 1.1711 0.00000
33 1.4090 0.00000
34 1.5461 0.00000
35 1.6660 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2421 2.00000
2 -24.0388 2.00000
3 -23.6893 2.00000
4 -23.3587 2.00000
5 -14.1468 2.00000
6 -13.3675 2.00000
7 -12.6084 2.00000
8 -11.6214 2.00000
9 -10.5645 2.00000
10 -9.7228 2.00000
11 -9.4815 2.00000
12 -9.2938 2.00000
13 -9.0173 2.00000
14 -8.6848 2.00000
15 -8.4610 2.00000
16 -8.2224 2.00000
17 -7.9917 2.00000
18 -7.7099 2.00000
19 -7.1699 2.00000
20 -6.8590 2.00000
21 -6.7702 2.00000
22 -6.5468 2.00000
23 -6.3607 2.00074
24 -6.1825 2.02517
25 -5.9713 1.97703
26 -0.0877 0.00000
27 0.2382 0.00000
28 0.5406 0.00000
29 0.6767 0.00000
30 0.8190 0.00000
31 0.9660 0.00000
32 1.1684 0.00000
33 1.2931 0.00000
34 1.4707 0.00000
35 1.5647 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2422 2.00000
2 -24.0387 2.00000
3 -23.6894 2.00000
4 -23.3586 2.00000
5 -14.1469 2.00000
6 -13.3673 2.00000
7 -12.6084 2.00000
8 -11.6217 2.00000
9 -10.5647 2.00000
10 -9.7239 2.00000
11 -9.4790 2.00000
12 -9.2951 2.00000
13 -9.0167 2.00000
14 -8.6842 2.00000
15 -8.4615 2.00000
16 -8.2238 2.00000
17 -7.9921 2.00000
18 -7.7092 2.00000
19 -7.1687 2.00000
20 -6.8572 2.00000
21 -6.7705 2.00000
22 -6.5469 2.00000
23 -6.3594 2.00076
24 -6.1896 2.02275
25 -5.9657 1.96181
26 -0.1059 0.00000
27 0.2372 0.00000
28 0.5680 0.00000
29 0.6332 0.00000
30 0.8055 0.00000
31 0.9738 0.00000
32 1.1132 0.00000
33 1.2659 0.00000
34 1.4805 0.00000
35 1.6635 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2421 2.00000
2 -24.0387 2.00000
3 -23.6893 2.00000
4 -23.3587 2.00000
5 -14.1472 2.00000
6 -13.3674 2.00000
7 -12.6078 2.00000
8 -11.6214 2.00000
9 -10.5668 2.00000
10 -9.7212 2.00000
11 -9.4813 2.00000
12 -9.2940 2.00000
13 -9.0164 2.00000
14 -8.6855 2.00000
15 -8.4609 2.00000
16 -8.2213 2.00000
17 -7.9891 2.00000
18 -7.7113 2.00000
19 -7.1714 2.00000
20 -6.8557 2.00000
21 -6.7692 2.00000
22 -6.5452 2.00000
23 -6.3654 2.00066
24 -6.1815 2.02554
25 -5.9759 1.98844
26 -0.0809 0.00000
27 0.2215 0.00000
28 0.5939 0.00000
29 0.6381 0.00000
30 0.7775 0.00000
31 0.9923 0.00000
32 1.2134 0.00000
33 1.3069 0.00000
34 1.4263 0.00000
35 1.6115 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2417 2.00000
2 -24.0384 2.00000
3 -23.6889 2.00000
4 -23.3583 2.00000
5 -14.1468 2.00000
6 -13.3670 2.00000
7 -12.6083 2.00000
8 -11.6211 2.00000
9 -10.5639 2.00000
10 -9.7227 2.00000
11 -9.4811 2.00000
12 -9.2944 2.00000
13 -9.0155 2.00000
14 -8.6836 2.00000
15 -8.4608 2.00000
16 -8.2226 2.00000
17 -7.9920 2.00000
18 -7.7089 2.00000
19 -7.1701 2.00000
20 -6.8572 2.00000
21 -6.7696 2.00000
22 -6.5463 2.00000
23 -6.3609 2.00073
24 -6.1820 2.02535
25 -5.9707 1.97536
26 -0.0610 0.00000
27 0.2691 0.00000
28 0.5235 0.00000
29 0.6854 0.00000
30 0.9226 0.00000
31 1.0703 0.00000
32 1.1228 0.00000
33 1.3144 0.00000
34 1.3546 0.00000
35 1.5294 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
13.686 -16.769 -0.027 -0.021 -0.002 0.034 0.026 0.002
-16.769 20.577 0.034 0.026 0.002 -0.043 -0.033 -0.003
-0.027 0.034 -10.249 0.024 -0.048 12.660 -0.032 0.064
-0.021 0.026 0.024 -10.265 0.069 -0.032 12.681 -0.092
-0.002 0.002 -0.048 0.069 -10.339 0.064 -0.092 12.781
0.034 -0.043 12.660 -0.032 0.064 -15.557 0.043 -0.086
0.026 -0.033 -0.032 12.681 -0.092 0.043 -15.586 0.123
0.002 -0.003 0.064 -0.092 12.781 -0.086 0.123 -15.719
total augmentation occupancy for first ion, spin component: 1
3.030 0.584 0.093 0.070 0.005 0.037 0.028 0.002
0.584 0.140 0.086 0.066 0.006 0.016 0.013 0.001
0.093 0.086 2.275 -0.049 0.097 0.279 -0.033 0.065
0.070 0.066 -0.049 2.317 -0.139 -0.033 0.303 -0.094
0.005 0.006 0.097 -0.139 2.458 0.065 -0.094 0.402
0.037 0.016 0.279 -0.033 0.065 0.039 -0.009 0.019
0.028 0.013 -0.033 0.303 -0.094 -0.009 0.046 -0.026
0.002 0.001 0.065 -0.094 0.402 0.019 -0.026 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 28.49349 820.91023 -21.09231 8.68104 -147.75607 -607.71687
Hartree 757.21274 1284.20830 755.64304 -22.60892 -84.17818 -425.97050
E(xc) -204.16561 -203.65198 -204.41251 0.13740 -0.17183 -0.35653
Local -1358.78008 -2665.55651 -1326.90954 23.64081 223.91816 1016.69765
n-local 17.02812 16.33004 16.47211 0.37002 -0.25485 -0.51536
augment 6.79908 6.88714 8.02808 -0.58421 0.40513 0.71716
Kinetic 743.08830 730.77192 761.84744 -9.66141 7.99200 16.98279
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7909052 -2.5678195 -2.8906170 -0.0252680 -0.0456469 -0.1616573
in kB -4.4715250 -4.1141022 -4.6312811 -0.0404838 -0.0731344 -0.2590037
external PRESSURE = -4.4056361 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
-----------------------------------------------------------------------------------------------
-.266E+02 0.150E+03 0.632E+02 0.258E+02 -.160E+03 -.716E+02 0.868E+00 0.110E+02 0.840E+01 0.449E-04 0.177E-03 0.704E-03
-.223E+02 -.438E+02 0.121E+03 0.842E+01 0.399E+02 -.132E+03 0.139E+02 0.393E+01 0.109E+02 0.530E-03 0.212E-03 0.576E-03
0.139E+02 0.695E+02 -.156E+03 -.282E+01 -.738E+02 0.171E+03 -.111E+02 0.432E+01 -.149E+02 0.164E-03 -.435E-03 0.194E-03
0.112E+03 -.157E+03 0.469E+02 -.147E+03 0.164E+03 -.640E+02 0.347E+02 -.687E+01 0.172E+02 -.740E-03 0.694E-03 -.386E-04
0.922E+02 0.147E+03 -.173E+01 -.947E+02 -.149E+03 0.148E+01 0.241E+01 0.256E+01 0.167E+00 -.144E-03 0.261E-04 0.605E-03
-.154E+03 0.670E+02 0.259E+02 0.158E+03 -.680E+02 -.258E+02 -.386E+01 0.108E+01 -.830E-01 0.423E-03 -.857E-03 0.560E-03
0.863E+02 -.431E+02 -.142E+03 -.875E+02 0.449E+02 0.144E+03 0.122E+01 -.181E+01 -.227E+01 0.247E-04 0.332E-03 -.409E-03
-.459E+02 -.142E+03 0.431E+02 0.460E+02 0.145E+03 -.432E+02 -.609E-01 -.309E+01 0.606E-01 0.793E-04 0.120E-02 0.455E-04
0.126E+01 0.456E+02 -.220E+02 -.799E+00 -.484E+02 0.235E+02 -.480E+00 0.277E+01 -.149E+01 -.476E-04 -.544E-04 0.772E-04
0.438E+02 0.177E+02 0.256E+02 -.464E+02 -.178E+02 -.274E+02 0.256E+01 0.858E-01 0.183E+01 -.231E-04 -.285E-04 0.110E-03
-.295E+02 0.291E+02 0.345E+02 0.308E+02 -.309E+02 -.369E+02 -.128E+01 0.175E+01 0.237E+01 0.293E-04 -.821E-04 -.309E-05
-.428E+02 0.184E+01 -.284E+02 0.448E+02 -.138E+01 0.308E+02 -.203E+01 -.468E+00 -.234E+01 0.157E-04 -.299E-04 0.768E-04
0.476E+02 0.104E+01 -.196E+02 -.508E+02 -.145E+01 0.201E+02 0.315E+01 0.424E+00 -.482E+00 -.422E-04 0.227E-04 0.105E-04
-.106E+02 -.187E+02 -.448E+02 0.121E+02 0.198E+02 0.475E+02 -.151E+01 -.106E+01 -.259E+01 0.500E-06 0.577E-04 0.943E-05
0.243E+02 -.290E+02 0.203E+02 -.272E+02 0.304E+02 -.212E+02 0.274E+01 -.135E+01 0.865E+00 0.248E-04 0.820E-04 0.323E-04
-.295E+02 -.193E+02 0.282E+02 0.317E+02 0.200E+02 -.302E+02 -.222E+01 -.667E+00 0.208E+01 -.164E-04 0.864E-04 -.289E-04
-.202E+02 -.277E+02 -.256E+02 0.211E+02 0.288E+02 0.283E+02 -.843E+00 -.105E+01 -.272E+01 -.525E-04 0.641E-04 0.247E-04
-.710E+02 -.550E+02 0.126E+02 0.787E+02 0.583E+02 -.143E+02 -.756E+01 -.320E+01 0.158E+01 -.535E-03 -.106E-03 0.131E-03
-----------------------------------------------------------------------------------------------
-.307E+02 -.837E+01 -.186E+02 0.000E+00 -.213E-13 -.373E-13 0.307E+02 0.835E+01 0.186E+02 -.265E-03 0.136E-02 0.268E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.53759 2.68386 4.83435 0.101234 0.018831 -0.054791
5.40061 4.93607 3.65559 0.016968 -0.053366 -0.009564
3.11381 3.59374 6.94493 -0.031567 0.041481 0.086974
2.52332 6.13243 6.10856 -0.144612 -0.104115 0.076415
3.25092 2.41951 5.80995 -0.062065 -0.097882 -0.078314
5.84906 3.48563 4.27844 -0.008884 0.023440 -0.008466
2.40354 5.02953 7.33864 0.039417 -0.043175 -0.062154
5.65001 6.56036 3.57346 0.054087 -0.019871 0.042234
3.47440 1.12412 6.50516 -0.015757 0.021452 0.028741
2.03243 2.38150 4.95019 0.011590 0.007592 0.043489
6.44346 2.67545 3.18787 0.016681 -0.042623 -0.015458
6.81425 3.71428 5.39362 -0.018982 -0.010117 0.009307
0.94949 4.83082 7.55921 -0.016382 0.021967 -0.024723
3.11185 5.52196 8.54728 0.016837 -0.009591 0.081811
4.37056 7.19723 3.17399 -0.081051 0.069758 -0.040708
6.71529 6.87930 2.57823 -0.007060 0.007667 0.031772
6.05006 7.07433 4.92380 0.005453 0.011926 -0.029473
3.41022 6.48507 5.94731 0.124093 0.156627 -0.077093
-----------------------------------------------------------------------------------
total drift: -0.024850 -0.018489 0.000239
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4010101799 eV
energy without entropy= -90.4193830386 energy(sigma->0) = -90.40713447
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.976 0.005 4.215
3 1.237 2.973 0.005 4.214
4 1.247 2.942 0.011 4.200
5 0.671 0.959 0.311 1.940
6 0.669 0.959 0.312 1.940
7 0.676 0.962 0.297 1.936
8 0.687 0.981 0.205 1.874
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 160.210
User time (sec): 159.306
System time (sec): 0.904
Elapsed time (sec): 160.386
Maximum memory used (kb): 894036.
Average memory used (kb): N/A
Minor page faults: 181486
Major page faults: 0
Voluntary context switches: 5068