./iterations/neb0_image06_iter9_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 2024.09.29 20:52:30
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 0.470 0.227 0.485- 6 1.62 5 1.63
2 0.562 0.459 0.384- 6 1.67 8 1.67
3 0.331 0.363 0.672- 7 1.64 5 1.68
4 0.336 0.619 0.567- 7 1.72
5 0.332 0.226 0.573- 9 1.46 10 1.47 1 1.63 3 1.68
6 0.604 0.307 0.440- 11 1.48 12 1.49 1 1.62 2 1.67
7 0.282 0.518 0.694- 14 1.52 13 1.52 3 1.64 4 1.72
8 0.510 0.612 0.426- 17 1.46 16 1.58 2 1.67
9 0.333 0.113 0.666- 5 1.46
10 0.216 0.230 0.482- 5 1.47
11 0.666 0.236 0.327- 6 1.48
12 0.697 0.324 0.555- 6 1.49
13 0.130 0.513 0.700- 7 1.52
14 0.344 0.555 0.827- 7 1.52
15 0.345 0.809 0.397-
16 0.540 0.690 0.292- 8 1.58
17 0.591 0.677 0.527- 8 1.46
18 0.323 0.793 0.516-
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)
0.469754520 0.227242330 0.485438950
0.561933990 0.458901740 0.384017590
0.330859890 0.362804690 0.671521320
0.336452600 0.618691410 0.566549490
0.332070610 0.226301600 0.573101540
0.603643970 0.307464320 0.440458750
0.282084970 0.517515350 0.694020520
0.509544930 0.612248350 0.425911840
0.332596930 0.113278010 0.666248080
0.216066700 0.229922850 0.482351050
0.665664910 0.235514350 0.326980200
0.696538580 0.324425540 0.555240630
0.129945720 0.513158080 0.699835890
0.344315600 0.555230310 0.827148640
0.344525490 0.809463590 0.397080170
0.539666000 0.690241690 0.291686930
0.591279660 0.677316500 0.527426800
0.323141060 0.792797270 0.516039620
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)
0.46975452 0.22724233 0.48543895
0.56193399 0.45890174 0.38401759
0.33085989 0.36280469 0.67152132
0.33645260 0.61869141 0.56654949
0.33207061 0.22630160 0.57310154
0.60364397 0.30746432 0.44045875
0.28208497 0.51751535 0.69402052
0.50954493 0.61224835 0.42591184
0.33259693 0.11327801 0.66624808
0.21606670 0.22992285 0.48235105
0.66566491 0.23551435 0.32698020
0.69653858 0.32442554 0.55524063
0.12994572 0.51315808 0.69983589
0.34431560 0.55523031 0.82714864
0.34452549 0.80946359 0.39708017
0.53966600 0.69024169 0.29168693
0.59127966 0.67731650 0.52742680
0.32314106 0.79279727 0.51603962
position of ions in cartesian coordinates (Angst):
4.69754520 2.27242330 4.85438950
5.61933990 4.58901740 3.84017590
3.30859890 3.62804690 6.71521320
3.36452600 6.18691410 5.66549490
3.32070610 2.26301600 5.73101540
6.03643970 3.07464320 4.40458750
2.82084970 5.17515350 6.94020520
5.09544930 6.12248350 4.25911840
3.32596930 1.13278010 6.66248080
2.16066700 2.29922850 4.82351050
6.65664910 2.35514350 3.26980200
6.96538580 3.24425540 5.55240630
1.29945720 5.13158080 6.99835890
3.44315600 5.55230310 8.27148640
3.44525490 8.09463590 3.97080170
5.39666000 6.90241690 2.91686930
5.91279660 6.77316500 5.27426800
3.23141060 7.92797270 5.16039620
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
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) : 0.3605913E+03 (-0.1417199E+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 = 925.12799395
-Hartree energ DENC = -2739.58214242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.87714554
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01503361
eigenvalues EBANDS = -256.54150466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 360.59127680 eV
energy without entropy = 360.60631041 energy(sigma->0) = 360.59628801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3551101E+03 (-0.3421249E+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 = 925.12799395
-Hartree energ DENC = -2739.58214242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.87714554
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00204572
eigenvalues EBANDS = -611.66866835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.48119244 eV
energy without entropy = 5.47914671 energy(sigma->0) = 5.48051053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9728365E+02 (-0.9670661E+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 = 925.12799395
-Hartree energ DENC = -2739.58214242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.87714554
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01334473
eigenvalues EBANDS = -708.96361790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80245811 eV
energy without entropy = -91.81580284 energy(sigma->0) = -91.80690635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4755220E+01 (-0.4733508E+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 = 925.12799395
-Hartree energ DENC = -2739.58214242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.87714554
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01162530
eigenvalues EBANDS = -713.71711834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.55767798 eV
energy without entropy = -96.56930327 energy(sigma->0) = -96.56155307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1052915E+00 (-0.1052287E+00)
number of electron 49.9999988 magnetization
augmentation part 2.6471188 magnetization
Broyden mixing:
rms(total) = 0.21496E+01 rms(broyden)= 0.21488E+01
rms(prec ) = 0.26816E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.12799395
-Hartree energ DENC = -2739.58214242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.87714554
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01162387
eigenvalues EBANDS = -713.82240837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.66296944 eV
energy without entropy = -96.67459330 energy(sigma->0) = -96.66684406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8465967E+01 (-0.3267821E+01)
number of electron 49.9999991 magnetization
augmentation part 2.0047112 magnetization
Broyden mixing:
rms(total) = 0.11294E+01 rms(broyden)= 0.11289E+01
rms(prec ) = 0.12602E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0633
1.0633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.12799395
-Hartree energ DENC = -2840.54292460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.42875704
PAW double counting = 2971.67418763 -2909.92760322
entropy T*S EENTRO = 0.02466040
eigenvalues EBANDS = -609.61722498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.19700259 eV
energy without entropy = -88.22166298 energy(sigma->0) = -88.20522272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7043322E+00 (-0.1868595E+00)
number of electron 49.9999986 magnetization
augmentation part 1.9648401 magnetization
Broyden mixing:
rms(total) = 0.49737E+00 rms(broyden)= 0.49723E+00
rms(prec ) = 0.60902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2185
1.0120 1.4249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.12799395
-Hartree energ DENC = -2856.11180572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.80122802
PAW double counting = 4252.96825869 -4191.17927792
entropy T*S EENTRO = 0.02613360
eigenvalues EBANDS = -594.76035218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.49267035 eV
energy without entropy = -87.51880396 energy(sigma->0) = -87.50138156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3806632E+00 (-0.6335098E-01)
number of electron 49.9999990 magnetization
augmentation part 1.9715312 magnetization
Broyden mixing:
rms(total) = 0.18193E+00 rms(broyden)= 0.18179E+00
rms(prec ) = 0.24311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3425
1.9547 1.0364 1.0364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.12799395
-Hartree energ DENC = -2872.41669203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.06260367
PAW double counting = 4952.32186389 -4890.52488864
entropy T*S EENTRO = 0.02519229
eigenvalues EBANDS = -579.34323144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.11200712 eV
energy without entropy = -87.13719940 energy(sigma->0) = -87.12040455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8062562E-01 (-0.1324534E-01)
number of electron 49.9999990 magnetization
augmentation part 1.9772605 magnetization
Broyden mixing:
rms(total) = 0.62289E-01 rms(broyden)= 0.62259E-01
rms(prec ) = 0.10727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3908
2.3013 0.9767 1.1425 1.1425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.12799395
-Hartree energ DENC = -2885.22136683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.86198250
PAW double counting = 5171.67736328 -5109.90682023
entropy T*S EENTRO = 0.02550863
eigenvalues EBANDS = -567.23119400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.03138150 eV
energy without entropy = -87.05689013 energy(sigma->0) = -87.03988438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1773316E-01 (-0.4454862E-02)
number of electron 49.9999989 magnetization
augmentation part 1.9689020 magnetization
Broyden mixing:
rms(total) = 0.34585E-01 rms(broyden)= 0.34540E-01
rms(prec ) = 0.65566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3625
2.2434 1.6329 0.8997 1.0182 1.0182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.12799395
-Hartree energ DENC = -2893.48192275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.26511108
PAW double counting = 5241.35276664 -5179.60472074
entropy T*S EENTRO = 0.02483603
eigenvalues EBANDS = -559.33286376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.01364835 eV
energy without entropy = -87.03848438 energy(sigma->0) = -87.02192702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.4005133E-03 (-0.6821128E-03)
number of electron 49.9999990 magnetization
augmentation part 1.9678759 magnetization
Broyden mixing:
rms(total) = 0.18134E-01 rms(broyden)= 0.18108E-01
rms(prec ) = 0.44149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4389
2.3812 2.3812 1.0707 1.0707 0.8646 0.8646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.12799395
-Hartree energ DENC = -2895.74743730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.29396804
PAW double counting = 5206.59881430 -5144.83604641
entropy T*S EENTRO = 0.02509318
eigenvalues EBANDS = -557.11158581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.01404886 eV
energy without entropy = -87.03914204 energy(sigma->0) = -87.02241325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.2164498E-02 (-0.5611373E-03)
number of electron 49.9999990 magnetization
augmentation part 1.9717083 magnetization
Broyden mixing:
rms(total) = 0.13845E-01 rms(broyden)= 0.13838E-01
rms(prec ) = 0.28578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4100
2.4574 2.4574 1.0660 1.0290 1.0290 0.9156 0.9156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.12799395
-Hartree energ DENC = -2899.00225254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.37049505
PAW double counting = 5182.37361189 -5120.59407009
entropy T*S EENTRO = 0.02486980
eigenvalues EBANDS = -553.95201262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.01621336 eV
energy without entropy = -87.04108316 energy(sigma->0) = -87.02450329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 754
total energy-change (2. order) :-0.3397598E-02 (-0.1780558E-03)
number of electron 49.9999990 magnetization
augmentation part 1.9697113 magnetization
Broyden mixing:
rms(total) = 0.71480E-02 rms(broyden)= 0.71409E-02
rms(prec ) = 0.17726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5302
3.1588 2.4870 1.8491 1.0544 1.0544 0.9612 0.8382 0.8382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.12799395
-Hartree energ DENC = -2900.73537131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.40603109
PAW double counting = 5176.63245216 -5114.84956536
entropy T*S EENTRO = 0.02500788
eigenvalues EBANDS = -552.26131057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.01961096 eV
energy without entropy = -87.04461884 energy(sigma->0) = -87.02794692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3324177E-02 (-0.1739175E-03)
number of electron 49.9999990 magnetization
augmentation part 1.9691370 magnetization
Broyden mixing:
rms(total) = 0.75493E-02 rms(broyden)= 0.75440E-02
rms(prec ) = 0.12449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5210
3.5026 2.5228 1.9171 1.0706 1.0706 0.8807 0.8807 0.9221 0.9221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.12799395
-Hartree energ DENC = -2902.52800235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.44285298
PAW double counting = 5175.47779477 -5113.68932688
entropy T*S EENTRO = 0.02495146
eigenvalues EBANDS = -550.51435026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.02293513 eV
energy without entropy = -87.04788660 energy(sigma->0) = -87.03125229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2002624E-02 (-0.6171867E-04)
number of electron 49.9999990 magnetization
augmentation part 1.9701638 magnetization
Broyden mixing:
rms(total) = 0.30455E-02 rms(broyden)= 0.30418E-02
rms(prec ) = 0.62990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6852
4.8731 2.4024 2.4024 1.2203 1.2203 1.0039 1.0039 0.9611 0.8825 0.8825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.12799395
-Hartree energ DENC = -2902.86045549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.43636536
PAW double counting = 5172.82079447 -5111.03116010
entropy T*S EENTRO = 0.02497448
eigenvalues EBANDS = -550.17860162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.02493776 eV
energy without entropy = -87.04991223 energy(sigma->0) = -87.03326258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2064123E-02 (-0.5000986E-04)
number of electron 49.9999990 magnetization
augmentation part 1.9697032 magnetization
Broyden mixing:
rms(total) = 0.34449E-02 rms(broyden)= 0.34429E-02
rms(prec ) = 0.50893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6827
5.4263 2.5829 2.2840 1.5606 0.9753 0.9753 1.0660 1.0660 0.8789 0.8474
0.8474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.12799395
-Hartree energ DENC = -2903.21187590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.43915740
PAW double counting = 5177.18296941 -5115.39546913
entropy T*S EENTRO = 0.02494744
eigenvalues EBANDS = -549.82987625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.02700188 eV
energy without entropy = -87.05194932 energy(sigma->0) = -87.03531770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.6833239E-03 (-0.5960325E-05)
number of electron 49.9999990 magnetization
augmentation part 1.9698829 magnetization
Broyden mixing:
rms(total) = 0.19249E-02 rms(broyden)= 0.19244E-02
rms(prec ) = 0.31134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7795
6.2880 2.5770 2.5353 1.7036 1.1652 1.1652 1.0488 1.0488 1.1691 0.9028
0.8749 0.8749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.12799395
-Hartree energ DENC = -2903.20708334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.43412681
PAW double counting = 5176.49910170 -5114.71081796
entropy T*S EENTRO = 0.02493660
eigenvalues EBANDS = -549.83109416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.02768521 eV
energy without entropy = -87.05262181 energy(sigma->0) = -87.03599741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 711
total energy-change (2. order) :-0.9049080E-03 (-0.2015532E-04)
number of electron 49.9999990 magnetization
augmentation part 1.9697501 magnetization
Broyden mixing:
rms(total) = 0.16427E-02 rms(broyden)= 0.16405E-02
rms(prec ) = 0.22997E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7811
6.6386 2.9857 2.2712 2.1569 1.1552 1.1552 0.9904 0.9904 1.0669 1.0669
0.8654 0.8654 0.9467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.12799395
-Hartree energ DENC = -2903.25615510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.43347166
PAW double counting = 5177.65726080 -5115.86900361
entropy T*S EENTRO = 0.02493935
eigenvalues EBANDS = -549.78224836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.02859011 eV
energy without entropy = -87.05352946 energy(sigma->0) = -87.03690323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 589
total energy-change (2. order) :-0.2330127E-03 (-0.2803148E-05)
number of electron 49.9999990 magnetization
augmentation part 1.9697759 magnetization
Broyden mixing:
rms(total) = 0.74821E-03 rms(broyden)= 0.74787E-03
rms(prec ) = 0.10972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8194
6.9198 3.3763 2.2961 2.2961 1.5644 1.1704 1.1704 0.9737 0.9737 1.0605
1.0605 0.8671 0.8671 0.8751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.12799395
-Hartree energ DENC = -2903.24108695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.43184197
PAW double counting = 5177.39245443 -5115.60438018
entropy T*S EENTRO = 0.02493794
eigenvalues EBANDS = -549.79573549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.02882313 eV
energy without entropy = -87.05376107 energy(sigma->0) = -87.03713577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1637860E-03 (-0.3552469E-05)
number of electron 49.9999990 magnetization
augmentation part 1.9697092 magnetization
Broyden mixing:
rms(total) = 0.49730E-03 rms(broyden)= 0.49616E-03
rms(prec ) = 0.70112E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8285
7.1989 3.7516 2.4813 2.2791 1.6380 1.1176 1.1176 0.9882 0.9882 1.0982
1.0982 1.0369 0.8631 0.8631 0.9081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.12799395
-Hartree energ DENC = -2903.24619348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.43219305
PAW double counting = 5177.30737693 -5115.51920743
entropy T*S EENTRO = 0.02493862
eigenvalues EBANDS = -549.79123974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.02898691 eV
energy without entropy = -87.05392553 energy(sigma->0) = -87.03729979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.5918268E-04 (-0.5458025E-06)
number of electron 49.9999990 magnetization
augmentation part 1.9697325 magnetization
Broyden mixing:
rms(total) = 0.20717E-03 rms(broyden)= 0.20708E-03
rms(prec ) = 0.30985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9187
7.7771 4.3518 2.5779 2.5309 1.7274 1.7274 1.1598 1.1598 0.9842 0.9842
1.0908 1.0908 0.8629 0.8629 0.9056 0.9056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.12799395
-Hartree energ DENC = -2903.23555413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.43185768
PAW double counting = 5177.10512223 -5115.31673661
entropy T*S EENTRO = 0.02493824
eigenvalues EBANDS = -549.80181866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.02904609 eV
energy without entropy = -87.05398433 energy(sigma->0) = -87.03735884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.4148857E-04 (-0.1024576E-05)
number of electron 49.9999990 magnetization
augmentation part 1.9697538 magnetization
Broyden mixing:
rms(total) = 0.45704E-03 rms(broyden)= 0.45689E-03
rms(prec ) = 0.57580E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8706
7.7864 4.6122 2.6629 2.4930 1.6940 1.6940 1.0775 1.0775 1.0199 1.0199
1.1077 1.1077 0.8863 0.8967 0.8967 0.8836 0.8836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.12799395
-Hartree energ DENC = -2903.22691187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.43160454
PAW double counting = 5176.79435525 -5115.00585366
entropy T*S EENTRO = 0.02493869
eigenvalues EBANDS = -549.81036567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.02908758 eV
energy without entropy = -87.05402628 energy(sigma->0) = -87.03740048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.4352388E-05 (-0.1410675E-06)
number of electron 49.9999990 magnetization
augmentation part 1.9697538 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.12799395
-Hartree energ DENC = -2903.23081807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.43181834
PAW double counting = 5176.86559645 -5115.07720202
entropy T*S EENTRO = 0.02493873
eigenvalues EBANDS = -549.80657051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.02909194 eV
energy without entropy = -87.05403067 energy(sigma->0) = -87.03740485
--------------------------------------------------------------------------------------------------------
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 -79.8987 2 -80.2086 3 -79.3018 4 -78.6212 5 -93.1392
6 -93.3988 7 -92.7656 8 -94.3589 9 -39.7856 10 -39.8381
11 -39.9534 12 -39.9082 13 -39.3483 14 -39.3254 15 -38.9186
16 -40.2601 17 -40.3223 18 -39.7742
E-fermi : -5.1894 XC(G=0): -2.6630 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3652 2.00000
2 -23.8517 2.00000
3 -23.2471 2.00000
4 -21.5864 2.00000
5 -14.2399 2.00000
6 -13.1646 2.00000
7 -12.3401 2.00000
8 -10.6633 2.00000
9 -10.2678 2.00000
10 -9.6023 2.00000
11 -9.4246 2.00000
12 -9.0704 2.00000
13 -8.9080 2.00000
14 -8.4877 2.00000
15 -8.3593 2.00000
16 -8.0919 2.00000
17 -7.8139 2.00000
18 -7.3815 2.00000
19 -7.1333 2.00000
20 -6.9556 2.00000
21 -6.7600 2.00000
22 -6.2986 2.00000
23 -6.1555 2.00000
24 -5.3860 2.04661
25 -5.3317 1.92756
26 -2.0580 -0.00000
27 -0.2318 -0.00000
28 0.1514 0.00000
29 0.4388 0.00000
30 0.5665 0.00000
31 0.6536 0.00000
32 1.2209 0.00000
33 1.3129 0.00000
34 1.4415 0.00000
35 1.5923 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3657 2.00000
2 -23.8522 2.00000
3 -23.2476 2.00000
4 -21.5868 2.00000
5 -14.2402 2.00000
6 -13.1647 2.00000
7 -12.3406 2.00000
8 -10.6631 2.00000
9 -10.2667 2.00000
10 -9.6043 2.00000
11 -9.4260 2.00000
12 -9.0702 2.00000
13 -8.9085 2.00000
14 -8.4885 2.00000
15 -8.3584 2.00000
16 -8.0929 2.00000
17 -7.8151 2.00000
18 -7.3826 2.00000
19 -7.1336 2.00000
20 -6.9564 2.00000
21 -6.7622 2.00000
22 -6.2946 2.00000
23 -6.1598 2.00000
24 -5.3876 2.04836
25 -5.3339 1.93499
26 -2.0557 -0.00000
27 -0.2174 -0.00000
28 0.2486 0.00000
29 0.4986 0.00000
30 0.6150 0.00000
31 0.6627 0.00000
32 0.8850 0.00000
33 1.2415 0.00000
34 1.4452 0.00000
35 1.6003 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3657 2.00000
2 -23.8521 2.00000
3 -23.2476 2.00000
4 -21.5869 2.00000
5 -14.2396 2.00000
6 -13.1651 2.00000
7 -12.3415 2.00000
8 -10.6578 2.00000
9 -10.2763 2.00000
10 -9.5957 2.00000
11 -9.4239 2.00000
12 -9.0772 2.00000
13 -8.8891 2.00000
14 -8.4943 2.00000
15 -8.3874 2.00000
16 -8.1013 2.00000
17 -7.8163 2.00000
18 -7.3784 2.00000
19 -7.1084 2.00000
20 -6.9400 2.00000
21 -6.7667 2.00000
22 -6.2983 2.00000
23 -6.1409 2.00000
24 -5.4179 2.06860
25 -5.3373 1.94598
26 -2.0457 -0.00000
27 -0.2517 -0.00000
28 0.1885 0.00000
29 0.4705 0.00000
30 0.4993 0.00000
31 0.9657 0.00000
32 1.0691 0.00000
33 1.1784 0.00000
34 1.3375 0.00000
35 1.5001 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3657 2.00000
2 -23.8522 2.00000
3 -23.2475 2.00000
4 -21.5868 2.00000
5 -14.2402 2.00000
6 -13.1647 2.00000
7 -12.3405 2.00000
8 -10.6635 2.00000
9 -10.2680 2.00000
10 -9.6028 2.00000
11 -9.4252 2.00000
12 -9.0701 2.00000
13 -8.9091 2.00000
14 -8.4873 2.00000
15 -8.3596 2.00000
16 -8.0940 2.00000
17 -7.8145 2.00000
18 -7.3837 2.00000
19 -7.1340 2.00000
20 -6.9543 2.00000
21 -6.7606 2.00000
22 -6.2990 2.00000
23 -6.1564 2.00000
24 -5.3875 2.04825
25 -5.3334 1.93341
26 -2.0581 -0.00000
27 -0.2199 -0.00000
28 0.2407 0.00000
29 0.4023 0.00000
30 0.6332 0.00000
31 0.7227 0.00000
32 0.9290 0.00000
33 1.3051 0.00000
34 1.4568 0.00000
35 1.5499 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3657 2.00000
2 -23.8522 2.00000
3 -23.2475 2.00000
4 -21.5868 2.00000
5 -14.2396 2.00000
6 -13.1652 2.00000
7 -12.3416 2.00000
8 -10.6572 2.00000
9 -10.2748 2.00000
10 -9.5973 2.00000
11 -9.4249 2.00000
12 -9.0765 2.00000
13 -8.8893 2.00000
14 -8.4944 2.00000
15 -8.3861 2.00000
16 -8.1016 2.00000
17 -7.8168 2.00000
18 -7.3787 2.00000
19 -7.1083 2.00000
20 -6.9399 2.00000
21 -6.7680 2.00000
22 -6.2934 2.00000
23 -6.1448 2.00000
24 -5.4182 2.06868
25 -5.3389 1.95071
26 -2.0434 -0.00000
27 -0.2309 -0.00000
28 0.2978 0.00000
29 0.4453 0.00000
30 0.6850 0.00000
31 0.8723 0.00000
32 0.9278 0.00000
33 1.1196 0.00000
34 1.3087 0.00000
35 1.4159 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3656 2.00000
2 -23.8521 2.00000
3 -23.2475 2.00000
4 -21.5869 2.00000
5 -14.2396 2.00000
6 -13.1651 2.00000
7 -12.3417 2.00000
8 -10.6576 2.00000
9 -10.2762 2.00000
10 -9.5957 2.00000
11 -9.4241 2.00000
12 -9.0764 2.00000
13 -8.8899 2.00000
14 -8.4935 2.00000
15 -8.3870 2.00000
16 -8.1030 2.00000
17 -7.8160 2.00000
18 -7.3798 2.00000
19 -7.1085 2.00000
20 -6.9379 2.00000
21 -6.7663 2.00000
22 -6.2978 2.00000
23 -6.1410 2.00000
24 -5.4181 2.06865
25 -5.3385 1.94965
26 -2.0460 -0.00000
27 -0.2467 -0.00000
28 0.2583 0.00000
29 0.4691 0.00000
30 0.6172 0.00000
31 0.9407 0.00000
32 0.9824 0.00000
33 1.1541 0.00000
34 1.3134 0.00000
35 1.3782 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3657 2.00000
2 -23.8522 2.00000
3 -23.2476 2.00000
4 -21.5868 2.00000
5 -14.2402 2.00000
6 -13.1647 2.00000
7 -12.3407 2.00000
8 -10.6628 2.00000
9 -10.2665 2.00000
10 -9.6044 2.00000
11 -9.4262 2.00000
12 -9.0695 2.00000
13 -8.9092 2.00000
14 -8.4875 2.00000
15 -8.3582 2.00000
16 -8.0944 2.00000
17 -7.8151 2.00000
18 -7.3842 2.00000
19 -7.1337 2.00000
20 -6.9544 2.00000
21 -6.7620 2.00000
22 -6.2943 2.00000
23 -6.1595 2.00000
24 -5.3881 2.04887
25 -5.3349 1.93826
26 -2.0563 -0.00000
27 -0.2144 -0.00000
28 0.2767 0.00000
29 0.5173 0.00000
30 0.6139 0.00000
31 0.7940 0.00000
32 1.1090 0.00000
33 1.2221 0.00000
34 1.2583 0.00000
35 1.3692 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3653 2.00000
2 -23.8518 2.00000
3 -23.2472 2.00000
4 -21.5864 2.00000
5 -14.2395 2.00000
6 -13.1649 2.00000
7 -12.3416 2.00000
8 -10.6568 2.00000
9 -10.2744 2.00000
10 -9.5971 2.00000
11 -9.4246 2.00000
12 -9.0754 2.00000
13 -8.8897 2.00000
14 -8.4931 2.00000
15 -8.3854 2.00000
16 -8.1030 2.00000
17 -7.8163 2.00000
18 -7.3798 2.00000
19 -7.1077 2.00000
20 -6.9376 2.00000
21 -6.7672 2.00000
22 -6.2923 2.00000
23 -6.1440 2.00000
24 -5.4179 2.06860
25 -5.3396 1.95282
26 -2.0442 -0.00000
27 -0.2275 -0.00000
28 0.3298 0.00000
29 0.4866 0.00000
30 0.6474 0.00000
31 0.9246 0.00000
32 1.1179 0.00000
33 1.1781 0.00000
34 1.2682 0.00000
35 1.4610 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
13.713 -16.805 -0.039 -0.020 -0.000 0.049 0.025 0.000
-16.805 20.623 0.049 0.026 0.000 -0.062 -0.032 -0.000
-0.039 0.049 -10.285 0.014 -0.039 12.711 -0.018 0.053
-0.020 0.026 0.014 -10.291 0.064 -0.018 12.718 -0.085
-0.000 0.000 -0.039 0.064 -10.392 0.053 -0.085 12.853
0.049 -0.062 12.711 -0.018 0.053 -15.629 0.025 -0.071
0.025 -0.032 -0.018 12.718 -0.085 0.025 -15.638 0.114
0.000 -0.000 0.053 -0.085 12.853 -0.071 0.114 -15.820
total augmentation occupancy for first ion, spin component: 1
3.038 0.588 0.140 0.069 -0.001 0.056 0.028 -0.000
0.588 0.143 0.125 0.064 0.000 0.025 0.013 -0.000
0.140 0.125 2.274 -0.027 0.078 0.279 -0.018 0.053
0.069 0.064 -0.027 2.309 -0.130 -0.018 0.291 -0.087
-0.001 0.000 0.078 -0.130 2.491 0.053 -0.087 0.424
0.056 0.025 0.279 -0.018 0.053 0.038 -0.005 0.015
0.028 0.013 -0.018 0.291 -0.087 -0.005 0.043 -0.024
-0.000 -0.000 0.053 -0.087 0.424 0.015 -0.024 0.080
------------------------ 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 -23.60971 1155.31199 -206.57636 -91.64125 -54.24790 -663.90492
Hartree 716.44994 1593.26865 593.52242 -59.09501 -42.18738 -453.78476
E(xc) -201.90663 -201.08680 -201.96104 -0.20862 -0.17025 -0.67899
Local -1270.27051 -3305.50246 -976.90342 145.33728 97.05297 1099.79375
n-local 15.64865 16.61113 19.77620 0.74023 1.07999 0.99926
augment 7.12648 6.31687 6.94302 0.33346 -0.23640 0.79843
Kinetic 740.93120 721.65176 743.44404 4.80937 -1.01391 22.99926
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.0975220 -5.8958068 -14.2220832 0.2754566 0.2771225 6.2220342
in kB -12.9736661 -9.4461280 -22.7862993 0.4413303 0.4439994 9.9688022
external PRESSURE = -15.0686978 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.291E+02 0.179E+03 0.615E+02 0.291E+02 -.195E+03 -.697E+02 0.570E-01 0.156E+02 0.812E+01 0.618E-04 0.430E-03 0.676E-03
-.930E+02 -.469E+02 0.154E+03 0.963E+02 0.467E+02 -.174E+03 -.401E+01 0.112E+01 0.204E+02 0.169E-03 0.121E-03 -.332E-04
0.446E+02 0.580E+02 -.162E+03 -.351E+02 -.639E+02 0.176E+03 -.935E+01 0.467E+01 -.144E+02 -.129E-04 -.394E-03 0.414E-03
0.632E+02 -.142E+03 0.162E+02 -.646E+02 0.161E+03 -.284E+02 0.258E+01 -.196E+02 0.117E+02 -.429E-04 0.764E-03 0.921E-04
0.118E+03 0.134E+03 -.135E+02 -.121E+03 -.136E+03 0.141E+02 0.265E+01 0.346E+01 0.369E+00 -.137E-02 0.637E-04 0.123E-02
-.167E+03 0.683E+02 0.300E+02 0.170E+03 -.703E+02 -.293E+02 -.303E+01 0.231E+01 -.827E+00 0.116E-02 0.104E-02 -.306E-03
0.100E+03 -.767E+02 -.131E+03 -.101E+03 0.759E+02 0.132E+03 0.109E+01 0.147E+01 -.254E+01 0.902E-04 -.183E-03 0.223E-04
-.942E+01 -.130E+03 0.452E+02 0.224E+02 0.134E+03 -.457E+02 -.135E+02 -.352E+01 0.875E+00 0.847E-04 -.120E-03 0.565E-04
0.954E+01 0.411E+02 -.305E+02 -.953E+01 -.440E+02 0.328E+02 -.155E-01 0.253E+01 -.217E+01 -.113E-03 -.766E-04 0.805E-04
0.454E+02 0.143E+02 0.266E+02 -.481E+02 -.143E+02 -.288E+02 0.257E+01 -.964E-01 0.200E+01 -.995E-04 -.579E-04 0.974E-04
-.313E+02 0.266E+02 0.364E+02 0.327E+02 -.282E+02 -.389E+02 -.136E+01 0.160E+01 0.251E+01 0.842E-04 -.903E-05 -.509E-04
-.440E+02 0.441E+01 -.298E+02 0.460E+02 -.406E+01 0.323E+02 -.200E+01 -.359E+00 -.247E+01 0.752E-04 0.538E-04 0.772E-04
0.489E+02 -.646E+01 -.141E+02 -.514E+02 0.664E+01 0.142E+02 0.293E+01 0.145E+00 -.103E+00 -.741E-04 -.106E-04 0.708E-04
-.735E+01 -.173E+02 -.474E+02 0.835E+01 0.182E+02 0.497E+02 -.126E+01 -.687E+00 -.261E+01 -.255E-05 0.408E-04 0.232E-04
0.882E+01 -.198E+02 0.263E+02 -.932E+01 0.200E+02 -.242E+02 -.130E+00 -.271E+00 0.154E+01 0.194E-04 0.405E-04 0.394E-04
-.116E+02 -.276E+02 0.366E+02 0.112E+02 0.283E+02 -.379E+02 -.662E+00 -.134E+01 0.226E+01 0.119E-04 0.353E-04 -.144E-04
-.348E+02 -.305E+02 -.211E+02 0.369E+02 0.321E+02 0.239E+02 -.185E+01 -.157E+01 -.237E+01 0.971E-06 0.271E-04 0.412E-04
0.144E+02 -.337E+02 -.410E+01 -.139E+02 0.336E+02 0.160E+01 0.367E+00 0.213E+00 -.158E+01 0.995E-05 0.245E-04 0.823E-04
-----------------------------------------------------------------------------------------------
0.250E+02 -.562E+01 -.206E+02 0.000E+00 -.497E-13 0.737E-13 -.249E+02 0.564E+01 0.206E+02 0.621E-04 0.179E-02 0.259E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69755 2.27242 4.85439 0.051266 -0.310890 -0.161690
5.61934 4.58902 3.84018 -0.761316 0.944613 0.551232
3.30860 3.62805 6.71521 0.095990 -1.213052 -0.658469
3.36453 6.18691 5.66549 1.217530 -1.040306 -0.479031
3.32071 2.26302 5.73102 -0.029565 1.353986 1.037252
6.03644 3.07464 4.40459 -0.003370 0.324128 -0.083795
2.82085 5.17515 6.94021 0.514465 0.673320 -1.098842
5.09545 6.12248 4.25912 -0.588977 -0.023716 0.438725
3.32597 1.13278 6.66248 -0.004467 -0.403442 0.061960
2.16067 2.29923 4.82351 -0.179632 -0.074362 -0.188283
6.65665 2.35514 3.26980 0.033112 0.000787 -0.041743
6.96539 3.24426 5.55241 0.021209 -0.009584 0.036307
1.29946 5.13158 6.99836 0.456147 0.329232 -0.042671
3.44316 5.55230 8.27149 -0.256854 0.134266 -0.376684
3.44525 8.09464 3.97080 -0.627881 -0.130326 3.684692
5.39666 6.90242 2.91687 -1.049927 -0.661929 0.961142
5.91280 6.77317 5.27427 0.294796 0.034246 0.443451
3.23141 7.92797 5.16040 0.817474 0.073028 -4.083553
-----------------------------------------------------------------------------------
total drift: 0.011070 0.014147 0.005496
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.0290919355 eV
energy without entropy= -87.0540306685 energy(sigma->0) = -87.03740485
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.989 0.005 4.228
2 1.241 2.938 0.005 4.183
3 1.236 2.962 0.005 4.203
4 1.266 2.793 0.004 4.062
5 0.674 0.953 0.296 1.924
6 0.675 0.956 0.302 1.933
7 0.671 0.918 0.276 1.866
8 0.684 0.805 0.179 1.668
9 0.155 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.148 0.001 0.000 0.148
14 0.148 0.001 0.000 0.149
15 0.117 0.000 0.000 0.117
16 0.137 0.001 0.000 0.138
17 0.153 0.001 0.000 0.154
18 0.099 0.001 0.000 0.099
--------------------------------------------------
tot 9.10 15.32 1.07 25.49
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 166.566
User time (sec): 165.766
System time (sec): 0.800
Elapsed time (sec): 166.714
Maximum memory used (kb): 889312.
Average memory used (kb): N/A
Minor page faults: 171900
Major page faults: 0
Voluntary context switches: 2783