./iterations/neb0_image02_iter80_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:12:27
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.237 0.477- 5 1.64 6 1.65
2 0.541 0.476 0.375- 6 1.64 8 1.65
3 0.330 0.375 0.663- 5 1.64 7 1.64
4 0.280 0.635 0.599- 18 0.97 7 1.65
5 0.330 0.244 0.565- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.595 0.332 0.431- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.266 0.517 0.715- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.530 0.640 0.379- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.324 0.122 0.650- 5 1.49
10 0.214 0.250 0.472- 5 1.49
11 0.666 0.260 0.322- 6 1.49
12 0.683 0.354 0.550- 6 1.49
13 0.121 0.496 0.737- 7 1.48
14 0.339 0.558 0.838- 7 1.49
15 0.390 0.679 0.357- 8 1.48
16 0.617 0.698 0.273- 8 1.49
17 0.577 0.691 0.512- 8 1.50
18 0.340 0.709 0.616- 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)
0.468235550 0.236892320 0.477223570
0.540818450 0.475592170 0.374833610
0.330296590 0.375223100 0.663331690
0.279950660 0.634627240 0.599140660
0.329643680 0.243605770 0.565307320
0.594703040 0.331631030 0.431359990
0.265974020 0.517298920 0.714612530
0.530494090 0.639740310 0.379237510
0.323854100 0.121798400 0.650365530
0.213647650 0.250334840 0.472350870
0.665885000 0.260333930 0.321748640
0.682800240 0.354111290 0.549738210
0.121045570 0.495960190 0.736999170
0.338987660 0.558244600 0.837759520
0.389561720 0.679391950 0.356661490
0.617263480 0.697521800 0.272505860
0.577298000 0.690946710 0.512208730
0.339626600 0.709263420 0.615673070
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)
0.46823555 0.23689232 0.47722357
0.54081845 0.47559217 0.37483361
0.33029659 0.37522310 0.66333169
0.27995066 0.63462724 0.59914066
0.32964368 0.24360577 0.56530732
0.59470304 0.33163103 0.43135999
0.26597402 0.51729892 0.71461253
0.53049409 0.63974031 0.37923751
0.32385410 0.12179840 0.65036553
0.21364765 0.25033484 0.47235087
0.66588500 0.26033393 0.32174864
0.68280024 0.35411129 0.54973821
0.12104557 0.49596019 0.73699917
0.33898766 0.55824460 0.83775952
0.38956172 0.67939195 0.35666149
0.61726348 0.69752180 0.27250586
0.57729800 0.69094671 0.51220873
0.33962660 0.70926342 0.61567307
position of ions in cartesian coordinates (Angst):
4.68235550 2.36892320 4.77223570
5.40818450 4.75592170 3.74833610
3.30296590 3.75223100 6.63331690
2.79950660 6.34627240 5.99140660
3.29643680 2.43605770 5.65307320
5.94703040 3.31631030 4.31359990
2.65974020 5.17298920 7.14612530
5.30494090 6.39740310 3.79237510
3.23854100 1.21798400 6.50365530
2.13647650 2.50334840 4.72350870
6.65885000 2.60333930 3.21748640
6.82800240 3.54111290 5.49738210
1.21045570 4.95960190 7.36999170
3.38987660 5.58244600 8.37759520
3.89561720 6.79391950 3.56661490
6.17263480 6.97521800 2.72505860
5.77298000 6.90946710 5.12208730
3.39626600 7.09263420 6.15673070
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1336
Maximum index for augmentation-charges 4064 (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) : 0.3681615E+03 (-0.1429673E+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 = 909.13326364
-Hartree energ DENC = -2703.19582102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92507939
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00321951
eigenvalues EBANDS = -270.42266068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.16145980 eV
energy without entropy = 368.16467931 energy(sigma->0) = 368.16253297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3634867E+03 (-0.3487510E+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 = 909.13326364
-Hartree energ DENC = -2703.19582102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92507939
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00496410
eigenvalues EBANDS = -633.91750223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.67480186 eV
energy without entropy = 4.66983776 energy(sigma->0) = 4.67314716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003749E+03 (-0.1000439E+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 = 909.13326364
-Hartree energ DENC = -2703.19582102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92507939
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01797622
eigenvalues EBANDS = -734.30543458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.70011837 eV
energy without entropy = -95.71809458 energy(sigma->0) = -95.70611044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4482117E+01 (-0.4471719E+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 = 909.13326364
-Hartree energ DENC = -2703.19582102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92507939
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02429697
eigenvalues EBANDS = -738.79387200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18223503 eV
energy without entropy = -100.20653200 energy(sigma->0) = -100.19033402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8699896E-01 (-0.8695550E-01)
number of electron 49.9999981 magnetization
augmentation part 2.6722572 magnetization
Broyden mixing:
rms(total) = 0.22241E+01 rms(broyden)= 0.22231E+01
rms(prec ) = 0.27345E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.13326364
-Hartree energ DENC = -2703.19582102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92507939
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02386050
eigenvalues EBANDS = -738.88043448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26923399 eV
energy without entropy = -100.29309449 energy(sigma->0) = -100.27718749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8608803E+01 (-0.3097017E+01)
number of electron 49.9999988 magnetization
augmentation part 2.1110705 magnetization
Broyden mixing:
rms(total) = 0.11703E+01 rms(broyden)= 0.11699E+01
rms(prec ) = 0.13044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1695
1.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.13326364
-Hartree energ DENC = -2806.24256601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66740772
PAW double counting = 3107.45874072 -3045.87390795
entropy T*S EENTRO = 0.02010863
eigenvalues EBANDS = -632.45862895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66043101 eV
energy without entropy = -91.68053964 energy(sigma->0) = -91.66713388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8255702E+00 (-0.1824963E+00)
number of electron 49.9999988 magnetization
augmentation part 2.0233065 magnetization
Broyden mixing:
rms(total) = 0.48359E+00 rms(broyden)= 0.48352E+00
rms(prec ) = 0.59130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2613
1.1397 1.3828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.13326364
-Hartree energ DENC = -2832.66812975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.76085702
PAW double counting = 4740.07018632 -4678.60229996
entropy T*S EENTRO = 0.01894936
eigenvalues EBANDS = -607.18283864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83486082 eV
energy without entropy = -90.85381018 energy(sigma->0) = -90.84117727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3882935E+00 (-0.5622544E-01)
number of electron 49.9999987 magnetization
augmentation part 2.0465033 magnetization
Broyden mixing:
rms(total) = 0.16852E+00 rms(broyden)= 0.16851E+00
rms(prec ) = 0.23097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.2033 1.1011 1.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.13326364
-Hartree energ DENC = -2847.79984044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99724862
PAW double counting = 5451.03414670 -5389.56894239
entropy T*S EENTRO = 0.01813160
eigenvalues EBANDS = -592.89572627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44656735 eV
energy without entropy = -90.46469895 energy(sigma->0) = -90.45261122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9015359E-01 (-0.1391125E-01)
number of electron 49.9999986 magnetization
augmentation part 2.0499754 magnetization
Broyden mixing:
rms(total) = 0.43357E-01 rms(broyden)= 0.43334E-01
rms(prec ) = 0.87353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5146
2.3709 1.1084 1.1084 1.4707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.13326364
-Hartree energ DENC = -2864.09619034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03610518
PAW double counting = 5759.97654102 -5698.56754200
entropy T*S EENTRO = 0.01793963
eigenvalues EBANDS = -577.49168209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35641376 eV
energy without entropy = -90.37435339 energy(sigma->0) = -90.36239363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6436492E-02 (-0.4820044E-02)
number of electron 49.9999987 magnetization
augmentation part 2.0389078 magnetization
Broyden mixing:
rms(total) = 0.32445E-01 rms(broyden)= 0.32431E-01
rms(prec ) = 0.55367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5426
2.2874 2.2874 0.9064 1.1160 1.1160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.13326364
-Hartree energ DENC = -2873.10479244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41001425
PAW double counting = 5794.93631580 -5733.54157897
entropy T*S EENTRO = 0.01749986
eigenvalues EBANDS = -568.83585060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34997726 eV
energy without entropy = -90.36747712 energy(sigma->0) = -90.35581055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3655233E-02 (-0.7316517E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0411155 magnetization
Broyden mixing:
rms(total) = 0.14809E-01 rms(broyden)= 0.14807E-01
rms(prec ) = 0.33535E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5503
2.6932 1.9484 1.0411 1.1577 1.2308 1.2308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.13326364
-Hartree energ DENC = -2874.27469188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36537133
PAW double counting = 5742.55038101 -5681.12269510
entropy T*S EENTRO = 0.01743219
eigenvalues EBANDS = -567.65784488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35363250 eV
energy without entropy = -90.37106469 energy(sigma->0) = -90.35944323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3438031E-02 (-0.7394948E-03)
number of electron 49.9999986 magnetization
augmentation part 2.0455454 magnetization
Broyden mixing:
rms(total) = 0.13281E-01 rms(broyden)= 0.13271E-01
rms(prec ) = 0.23702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5287
2.6656 2.6197 0.9544 1.1394 1.1394 1.0914 1.0914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.13326364
-Hartree energ DENC = -2876.72100065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43384864
PAW double counting = 5739.86635829 -5678.42487059
entropy T*S EENTRO = 0.01747189
eigenvalues EBANDS = -565.29729294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35707053 eV
energy without entropy = -90.37454242 energy(sigma->0) = -90.36289449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2700089E-02 (-0.1499313E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0445581 magnetization
Broyden mixing:
rms(total) = 0.79711E-02 rms(broyden)= 0.79700E-02
rms(prec ) = 0.15263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6687
3.4249 2.5100 2.1450 0.9330 1.0915 1.0915 1.0767 1.0767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.13326364
-Hartree energ DENC = -2877.54127734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41553449
PAW double counting = 5719.93682195 -5658.49166325
entropy T*S EENTRO = 0.01732441
eigenvalues EBANDS = -564.46492571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35977062 eV
energy without entropy = -90.37709502 energy(sigma->0) = -90.36554542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3094413E-02 (-0.1396555E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0430950 magnetization
Broyden mixing:
rms(total) = 0.56826E-02 rms(broyden)= 0.56796E-02
rms(prec ) = 0.92210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7176
4.3887 2.4292 2.4292 1.1404 1.1404 1.0529 0.8823 0.9975 0.9975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.13326364
-Hartree energ DENC = -2879.08386761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45539332
PAW double counting = 5732.49417604 -5671.04981992
entropy T*S EENTRO = 0.01719780
eigenvalues EBANDS = -562.96435950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36286503 eV
energy without entropy = -90.38006284 energy(sigma->0) = -90.36859763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2370533E-02 (-0.3985238E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0421139 magnetization
Broyden mixing:
rms(total) = 0.43432E-02 rms(broyden)= 0.43420E-02
rms(prec ) = 0.64630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7919
5.2874 2.6950 2.2738 1.5229 1.0643 1.0643 1.0884 1.0884 0.9173 0.9173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.13326364
-Hartree energ DENC = -2879.61146575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46838304
PAW double counting = 5737.15601480 -5675.71482900
entropy T*S EENTRO = 0.01720686
eigenvalues EBANDS = -562.44896035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36523556 eV
energy without entropy = -90.38244243 energy(sigma->0) = -90.37097118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1428697E-02 (-0.6324080E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0438968 magnetization
Broyden mixing:
rms(total) = 0.31641E-02 rms(broyden)= 0.31604E-02
rms(prec ) = 0.44891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8919
5.9250 2.9868 2.6497 1.8478 1.0357 1.0357 1.1506 1.1506 1.2236 0.9047
0.9005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.13326364
-Hartree energ DENC = -2879.51006081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45166503
PAW double counting = 5730.58817136 -5669.14277053
entropy T*S EENTRO = 0.01722434
eigenvalues EBANDS = -562.53930849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36666426 eV
energy without entropy = -90.38388860 energy(sigma->0) = -90.37240571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 786
total energy-change (2. order) :-0.8913458E-03 (-0.1674832E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0439265 magnetization
Broyden mixing:
rms(total) = 0.18866E-02 rms(broyden)= 0.18861E-02
rms(prec ) = 0.24191E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8757
6.4939 3.1188 2.5192 2.0929 1.0308 1.0308 1.1347 1.1347 1.1668 0.9434
0.9434 0.8993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.13326364
-Hartree energ DENC = -2879.59153488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45240230
PAW double counting = 5733.29476335 -5671.84974010
entropy T*S EENTRO = 0.01718023
eigenvalues EBANDS = -562.45904134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36755561 eV
energy without entropy = -90.38473584 energy(sigma->0) = -90.37328235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1561822E-03 (-0.4293570E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0437009 magnetization
Broyden mixing:
rms(total) = 0.96591E-03 rms(broyden)= 0.96539E-03
rms(prec ) = 0.13117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9027
6.7026 3.3044 2.4582 2.4582 1.5391 1.0274 1.0274 1.1382 1.1382 1.0732
1.0732 0.8977 0.8977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.13326364
-Hartree energ DENC = -2879.56789835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45100727
PAW double counting = 5733.33556160 -5671.89059367
entropy T*S EENTRO = 0.01718013
eigenvalues EBANDS = -562.48138360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36771179 eV
energy without entropy = -90.38489191 energy(sigma->0) = -90.37343850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 524
total energy-change (2. order) :-0.1880586E-03 (-0.3062706E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0434355 magnetization
Broyden mixing:
rms(total) = 0.35258E-03 rms(broyden)= 0.35182E-03
rms(prec ) = 0.53838E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9453
7.3701 4.0969 2.6601 2.2934 1.7264 1.0244 1.0244 1.1194 1.1194 1.0684
1.0684 0.9545 0.8541 0.8541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.13326364
-Hartree energ DENC = -2879.56610320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45121550
PAW double counting = 5734.42624450 -5672.98150065
entropy T*S EENTRO = 0.01716833
eigenvalues EBANDS = -562.48333916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36789985 eV
energy without entropy = -90.38506818 energy(sigma->0) = -90.37362262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4129880E-04 (-0.3861958E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0433723 magnetization
Broyden mixing:
rms(total) = 0.44878E-03 rms(broyden)= 0.44870E-03
rms(prec ) = 0.58183E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9609
7.5211 4.1459 2.6140 2.1632 2.1632 1.2335 1.2335 1.0550 1.0550 1.2053
1.2053 1.0106 0.9467 0.9467 0.9150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.13326364
-Hartree energ DENC = -2879.56664408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45144307
PAW double counting = 5734.69196397 -5673.24735919
entropy T*S EENTRO = 0.01716960
eigenvalues EBANDS = -562.48292935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36794115 eV
energy without entropy = -90.38511075 energy(sigma->0) = -90.37366435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.4513038E-04 (-0.5896693E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0433428 magnetization
Broyden mixing:
rms(total) = 0.30089E-03 rms(broyden)= 0.30079E-03
rms(prec ) = 0.38846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9876
7.7590 4.5967 2.6995 2.6995 2.1944 1.6548 1.0395 1.0395 1.1462 1.1462
1.0970 1.0970 0.9308 0.9308 0.8851 0.8851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.13326364
-Hartree energ DENC = -2879.56248255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45151993
PAW double counting = 5734.06206912 -5672.61758760
entropy T*S EENTRO = 0.01717742
eigenvalues EBANDS = -562.48709742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36798628 eV
energy without entropy = -90.38516370 energy(sigma->0) = -90.37371208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1200423E-04 (-0.3653806E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0434305 magnetization
Broyden mixing:
rms(total) = 0.22174E-03 rms(broyden)= 0.22162E-03
rms(prec ) = 0.27781E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9476
7.7919 4.7018 2.7831 2.7831 2.1992 1.8185 1.0796 1.0796 1.0611 1.0611
1.0937 1.0937 0.9808 0.9808 0.8976 0.8976 0.8051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.13326364
-Hartree energ DENC = -2879.54657633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45065027
PAW double counting = 5733.62516897 -5672.18048803
entropy T*S EENTRO = 0.01717639
eigenvalues EBANDS = -562.50234439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36799828 eV
energy without entropy = -90.38517468 energy(sigma->0) = -90.37372375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1753911E-05 (-0.1281572E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0434305 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.13326364
-Hartree energ DENC = -2879.54530255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45054191
PAW double counting = 5733.58826122 -5672.14355677
entropy T*S EENTRO = 0.01717357
eigenvalues EBANDS = -562.50353225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36800004 eV
energy without entropy = -90.38517361 energy(sigma->0) = -90.37372456
--------------------------------------------------------------------------------------------------------
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 -79.6390 2 -79.6393 3 -79.6807 4 -79.6801 5 -93.1147
6 -93.0741 7 -93.0092 8 -92.6984 9 -39.6771 10 -39.6409
11 -39.6164 12 -39.5796 13 -39.5853 14 -39.6916 15 -39.6222
16 -39.6100 17 -39.7249 18 -44.0373
E-fermi : -5.7437 XC(G=0): -2.6461 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2463 2.00000
2 -24.0093 2.00000
3 -23.6530 2.00000
4 -23.3256 2.00000
5 -14.0495 2.00000
6 -13.4292 2.00000
7 -12.5686 2.00000
8 -11.5485 2.00000
9 -10.4937 2.00000
10 -9.8602 2.00000
11 -9.4390 2.00000
12 -9.3414 2.00000
13 -8.9385 2.00000
14 -8.5973 2.00000
15 -8.5025 2.00000
16 -8.2034 2.00000
17 -7.8322 2.00000
18 -7.5932 2.00000
19 -7.1098 2.00000
20 -6.9063 2.00000
21 -6.8207 2.00000
22 -6.4318 2.00001
23 -6.3010 2.00059
24 -6.1353 2.01827
25 -5.9045 1.98202
26 -0.0119 0.00000
27 0.0793 0.00000
28 0.5931 0.00000
29 0.6351 0.00000
30 0.7162 0.00000
31 1.1854 0.00000
32 1.3726 0.00000
33 1.5361 0.00000
34 1.5848 0.00000
35 1.7818 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2468 2.00000
2 -24.0098 2.00000
3 -23.6534 2.00000
4 -23.3262 2.00000
5 -14.0497 2.00000
6 -13.4295 2.00000
7 -12.5691 2.00000
8 -11.5491 2.00000
9 -10.4931 2.00000
10 -9.8605 2.00000
11 -9.4406 2.00000
12 -9.3425 2.00000
13 -8.9384 2.00000
14 -8.5978 2.00000
15 -8.5021 2.00000
16 -8.2035 2.00000
17 -7.8332 2.00000
18 -7.5936 2.00000
19 -7.1121 2.00000
20 -6.9076 2.00000
21 -6.8219 2.00000
22 -6.4332 2.00001
23 -6.3025 2.00056
24 -6.1307 2.01963
25 -5.9089 1.99280
26 0.0520 0.00000
27 0.1649 0.00000
28 0.5273 0.00000
29 0.6949 0.00000
30 0.7552 0.00000
31 0.9571 0.00000
32 1.3080 0.00000
33 1.4713 0.00000
34 1.6429 0.00000
35 1.7638 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2469 2.00000
2 -24.0098 2.00000
3 -23.6533 2.00000
4 -23.3262 2.00000
5 -14.0491 2.00000
6 -13.4292 2.00000
7 -12.5711 2.00000
8 -11.5493 2.00000
9 -10.4903 2.00000
10 -9.8598 2.00000
11 -9.4388 2.00000
12 -9.3464 2.00000
13 -8.9379 2.00000
14 -8.5973 2.00000
15 -8.5066 2.00000
16 -8.2050 2.00000
17 -7.8346 2.00000
18 -7.5925 2.00000
19 -7.1104 2.00000
20 -6.9048 2.00000
21 -6.8176 2.00000
22 -6.4375 2.00001
23 -6.3001 2.00060
24 -6.1355 2.01820
25 -5.8988 1.96714
26 -0.0192 0.00000
27 0.1176 0.00000
28 0.5117 0.00000
29 0.6436 0.00000
30 0.9858 0.00000
31 1.0033 0.00000
32 1.1147 0.00000
33 1.5506 0.00000
34 1.5991 0.00000
35 1.6736 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2469 2.00000
2 -24.0098 2.00000
3 -23.6533 2.00000
4 -23.3261 2.00000
5 -14.0498 2.00000
6 -13.4293 2.00000
7 -12.5692 2.00000
8 -11.5493 2.00000
9 -10.4935 2.00000
10 -9.8610 2.00000
11 -9.4404 2.00000
12 -9.3413 2.00000
13 -8.9386 2.00000
14 -8.5973 2.00000
15 -8.5028 2.00000
16 -8.2037 2.00000
17 -7.8334 2.00000
18 -7.5941 2.00000
19 -7.1122 2.00000
20 -6.9042 2.00000
21 -6.8218 2.00000
22 -6.4334 2.00001
23 -6.3018 2.00057
24 -6.1359 2.01809
25 -5.9058 1.98530
26 0.0613 0.00000
27 0.1526 0.00000
28 0.5085 0.00000
29 0.6858 0.00000
30 0.7191 0.00000
31 1.0653 0.00000
32 1.2518 0.00000
33 1.4886 0.00000
34 1.6316 0.00000
35 1.6933 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2468 2.00000
2 -24.0099 2.00000
3 -23.6534 2.00000
4 -23.3261 2.00000
5 -14.0491 2.00000
6 -13.4292 2.00000
7 -12.5712 2.00000
8 -11.5491 2.00000
9 -10.4894 2.00000
10 -9.8597 2.00000
11 -9.4399 2.00000
12 -9.3470 2.00000
13 -8.9373 2.00000
14 -8.5972 2.00000
15 -8.5058 2.00000
16 -8.2045 2.00000
17 -7.8351 2.00000
18 -7.5922 2.00000
19 -7.1116 2.00000
20 -6.9059 2.00000
21 -6.8180 2.00000
22 -6.4380 2.00001
23 -6.3010 2.00059
24 -6.1299 2.01986
25 -5.9028 1.97772
26 0.0183 0.00000
27 0.1886 0.00000
28 0.5776 0.00000
29 0.6689 0.00000
30 0.8362 0.00000
31 1.0753 0.00000
32 1.1888 0.00000
33 1.3319 0.00000
34 1.5225 0.00000
35 1.6162 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2467 2.00000
2 -24.0098 2.00000
3 -23.6533 2.00000
4 -23.3263 2.00000
5 -14.0491 2.00000
6 -13.4291 2.00000
7 -12.5713 2.00000
8 -11.5495 2.00000
9 -10.4898 2.00000
10 -9.8603 2.00000
11 -9.4397 2.00000
12 -9.3459 2.00000
13 -8.9374 2.00000
14 -8.5967 2.00000
15 -8.5065 2.00000
16 -8.2047 2.00000
17 -7.8352 2.00000
18 -7.5927 2.00000
19 -7.1118 2.00000
20 -6.9023 2.00000
21 -6.8177 2.00000
22 -6.4385 2.00001
23 -6.3004 2.00059
24 -6.1353 2.01827
25 -5.8991 1.96771
26 0.0459 0.00000
27 0.1699 0.00000
28 0.4887 0.00000
29 0.6900 0.00000
30 0.8306 0.00000
31 1.0404 0.00000
32 1.2020 0.00000
33 1.4274 0.00000
34 1.5286 0.00000
35 1.6914 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2468 2.00000
2 -24.0098 2.00000
3 -23.6532 2.00000
4 -23.3262 2.00000
5 -14.0497 2.00000
6 -13.4294 2.00000
7 -12.5693 2.00000
8 -11.5492 2.00000
9 -10.4926 2.00000
10 -9.8608 2.00000
11 -9.4414 2.00000
12 -9.3418 2.00000
13 -8.9380 2.00000
14 -8.5972 2.00000
15 -8.5019 2.00000
16 -8.2033 2.00000
17 -7.8339 2.00000
18 -7.5939 2.00000
19 -7.1138 2.00000
20 -6.9051 2.00000
21 -6.8220 2.00000
22 -6.4341 2.00001
23 -6.3026 2.00056
24 -6.1304 2.01972
25 -5.9093 1.99377
26 0.0764 0.00000
27 0.2450 0.00000
28 0.5842 0.00000
29 0.6573 0.00000
30 0.8381 0.00000
31 0.9714 0.00000
32 1.2213 0.00000
33 1.3407 0.00000
34 1.4837 0.00000
35 1.6763 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2465 2.00000
2 -24.0093 2.00000
3 -23.6529 2.00000
4 -23.3258 2.00000
5 -14.0489 2.00000
6 -13.4289 2.00000
7 -12.5710 2.00000
8 -11.5489 2.00000
9 -10.4887 2.00000
10 -9.8599 2.00000
11 -9.4405 2.00000
12 -9.3461 2.00000
13 -8.9365 2.00000
14 -8.5961 2.00000
15 -8.5053 2.00000
16 -8.2040 2.00000
17 -7.8353 2.00000
18 -7.5918 2.00000
19 -7.1128 2.00000
20 -6.9030 2.00000
21 -6.8172 2.00000
22 -6.4387 2.00001
23 -6.3007 2.00059
24 -6.1293 2.02005
25 -5.9024 1.97670
26 0.0703 0.00000
27 0.2319 0.00000
28 0.5770 0.00000
29 0.6098 0.00000
30 0.9375 0.00000
31 1.1293 0.00000
32 1.1855 0.00000
33 1.3330 0.00000
34 1.4957 0.00000
35 1.6434 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
13.670 -16.750 -0.047 -0.020 0.006 0.060 0.025 -0.008
-16.750 20.552 0.060 0.026 -0.008 -0.076 -0.033 0.010
-0.047 0.060 -10.243 0.013 -0.037 12.652 -0.017 0.050
-0.020 0.026 0.013 -10.243 0.062 -0.017 12.652 -0.082
0.006 -0.008 -0.037 0.062 -10.331 0.050 -0.082 12.770
0.060 -0.076 12.652 -0.017 0.050 -15.547 0.023 -0.067
0.025 -0.033 -0.017 12.652 -0.082 0.023 -15.546 0.111
-0.008 0.010 0.050 -0.082 12.770 -0.067 0.111 -15.705
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.166 0.070 -0.021 0.067 0.028 -0.009
0.570 0.140 0.154 0.066 -0.020 0.031 0.013 -0.004
0.166 0.154 2.275 -0.025 0.074 0.285 -0.017 0.051
0.070 0.066 -0.025 2.287 -0.121 -0.017 0.287 -0.085
-0.021 -0.020 0.074 -0.121 2.449 0.051 -0.085 0.406
0.067 0.031 0.285 -0.017 0.051 0.040 -0.005 0.015
0.028 0.013 -0.017 0.287 -0.085 -0.005 0.042 -0.024
-0.009 -0.004 0.051 -0.085 0.406 0.015 -0.024 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 -31.38483 1071.06573 -130.54976 -51.02539 -47.52060 -589.67070
Hartree 730.83847 1462.39449 686.32912 -58.54531 -33.33405 -435.05505
E(xc) -204.36786 -203.41570 -204.47517 0.11022 0.01604 -0.26063
Local -1284.99456 -3077.98127 -1151.55530 118.78543 82.12096 1016.68125
n-local 17.22928 16.54403 15.73523 0.37171 -0.49019 -0.23677
augment 7.53985 6.00878 8.22903 -0.67552 -0.03521 0.22892
Kinetic 754.95022 714.94936 765.98067 -8.93296 -0.96582 7.99587
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6563694 -2.9015296 -2.7731097 0.0881791 -0.2088603 -0.3171027
in kB -4.2559748 -4.6487649 -4.4430136 0.1412786 -0.3346313 -0.5080547
external PRESSURE = -4.4492511 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
-----------------------------------------------------------------------------------------------
-.378E+02 0.189E+03 0.604E+02 0.403E+02 -.209E+03 -.687E+02 -.257E+01 0.194E+02 0.830E+01 -.360E-04 -.211E-03 0.339E-03
-.495E+02 -.420E+02 0.135E+03 0.407E+02 0.378E+02 -.147E+03 0.879E+01 0.406E+01 0.124E+02 0.517E-03 0.330E-03 0.270E-03
0.196E+02 0.536E+02 -.140E+03 -.708E+01 -.556E+02 0.150E+03 -.125E+02 0.200E+01 -.950E+01 -.383E-03 -.287E-03 0.123E-03
0.103E+03 -.142E+03 0.431E+02 -.126E+03 0.134E+03 -.724E+02 0.226E+02 0.765E+01 0.294E+02 -.360E-03 0.400E-03 0.636E-04
0.114E+03 0.135E+03 -.619E+01 -.117E+03 -.138E+03 0.587E+01 0.279E+01 0.218E+01 0.325E+00 -.569E-03 -.487E-03 0.191E-03
-.165E+03 0.620E+02 0.265E+02 0.169E+03 -.627E+02 -.260E+02 -.355E+01 0.719E+00 -.542E+00 0.842E-03 -.645E-03 0.266E-03
0.837E+02 -.384E+02 -.148E+03 -.856E+02 0.400E+02 0.151E+03 0.179E+01 -.168E+01 -.280E+01 -.257E-03 0.666E-03 -.753E-04
-.320E+02 -.145E+03 0.472E+02 0.315E+02 0.148E+03 -.475E+02 0.680E+00 -.351E+01 0.247E+00 -.640E-04 0.117E-02 0.793E-04
0.109E+02 0.424E+02 -.265E+02 -.110E+02 -.450E+02 0.284E+02 0.125E+00 0.259E+01 -.182E+01 -.548E-04 -.512E-04 -.111E-05
0.447E+02 0.141E+02 0.277E+02 -.472E+02 -.139E+02 -.297E+02 0.246E+01 -.141E+00 0.199E+01 -.263E-04 -.537E-04 0.679E-04
-.332E+02 0.256E+02 0.346E+02 0.347E+02 -.271E+02 -.369E+02 -.152E+01 0.152E+01 0.235E+01 0.617E-04 -.706E-04 0.545E-05
-.431E+02 0.169E+01 -.306E+02 0.450E+02 -.121E+01 0.330E+02 -.184E+01 -.459E+00 -.249E+01 0.711E-04 -.363E-04 0.247E-04
0.487E+02 0.975E+00 -.205E+02 -.519E+02 -.143E+01 0.210E+02 0.314E+01 0.448E+00 -.477E+00 -.863E-05 0.186E-04 0.145E-04
-.118E+02 -.156E+02 -.468E+02 0.133E+02 0.164E+02 0.494E+02 -.154E+01 -.847E+00 -.262E+01 -.245E-04 0.453E-04 0.286E-04
0.282E+02 -.258E+02 0.241E+02 -.314E+02 0.267E+02 -.246E+02 0.307E+01 -.815E+00 0.457E+00 0.532E-04 0.879E-04 0.351E-04
-.247E+02 -.252E+02 0.307E+02 0.265E+02 0.264E+02 -.330E+02 -.180E+01 -.121E+01 0.223E+01 -.269E-04 0.778E-04 0.220E-04
-.249E+02 -.287E+02 -.244E+02 0.258E+02 0.297E+02 0.271E+02 -.985E+00 -.103E+01 -.266E+01 -.391E-04 0.703E-04 -.339E-04
-.455E+02 -.870E+02 -.189E+02 0.506E+02 0.934E+02 0.201E+02 -.504E+01 -.652E+01 -.121E+01 -.257E-03 -.236E-03 -.517E-04
-----------------------------------------------------------------------------------------------
-.141E+02 -.244E+02 -.335E+02 -.426E-13 0.128E-12 0.249E-13 0.141E+02 0.244E+02 0.335E+02 -.563E-03 0.789E-03 0.137E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68236 2.36892 4.77224 -0.018249 0.023940 0.004399
5.40818 4.75592 3.74834 0.053993 -0.090070 -0.024833
3.30297 3.75223 6.63332 0.074798 -0.012462 0.003024
2.79951 6.34627 5.99141 -0.042143 0.068939 0.036380
3.29644 2.43606 5.65307 0.002427 0.009622 0.002047
5.94703 3.31631 4.31360 0.024170 0.000829 0.013515
2.65974 5.17299 7.14613 -0.049669 -0.055010 0.043495
5.30494 6.39740 3.79238 0.097201 0.009866 -0.033761
3.23854 1.21798 6.50366 0.016600 -0.018148 0.000700
2.13648 2.50335 4.72351 -0.022120 0.000420 -0.022290
6.65885 2.60334 3.21749 -0.045590 0.025745 0.044616
6.82800 3.54111 5.49738 0.009421 0.024641 -0.037023
1.21046 4.95960 7.36999 -0.081845 -0.006439 0.047751
3.38988 5.58245 8.37760 -0.004235 -0.010911 0.020430
3.89562 6.79392 3.56661 -0.051231 0.074542 -0.071482
6.17263 6.97522 2.72506 0.029619 -0.005829 0.006729
5.77298 6.90947 5.12209 -0.026482 0.006525 -0.028232
3.39627 7.09263 6.15673 0.033334 -0.046201 -0.005463
-----------------------------------------------------------------------------------
total drift: 0.004094 -0.014097 -0.002958
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3680000351 eV
energy without entropy= -90.3851736058 energy(sigma->0) = -90.37372456
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.970 0.005 4.213
2 1.232 2.980 0.005 4.216
3 1.234 2.980 0.004 4.218
4 1.245 2.949 0.010 4.204
5 0.671 0.957 0.307 1.936
6 0.670 0.956 0.307 1.934
7 0.674 0.965 0.303 1.941
8 0.687 0.979 0.205 1.872
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.651
User time (sec): 160.839
System time (sec): 0.812
Elapsed time (sec): 161.684
Maximum memory used (kb): 889580.
Average memory used (kb): N/A
Minor page faults: 152721
Major page faults: 0
Voluntary context switches: 2539