iterations/neb0_image02_iter88_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 00:34:52
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 0.478- 5 1.64 6 1.64
2 0.540 0.476 0.375- 6 1.64 8 1.65
3 0.331 0.375 0.664- 5 1.64 7 1.64
4 0.279 0.634 0.600- 18 0.98 7 1.64
5 0.330 0.243 0.566- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.594 0.332 0.432- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.265 0.517 0.715- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.531 0.640 0.379- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.324 0.121 0.651- 5 1.49
10 0.214 0.250 0.473- 5 1.49
11 0.665 0.261 0.322- 6 1.49
12 0.683 0.354 0.549- 6 1.49
13 0.120 0.496 0.737- 7 1.49
14 0.338 0.559 0.838- 7 1.49
15 0.391 0.681 0.356- 8 1.48
16 0.618 0.697 0.272- 8 1.49
17 0.578 0.691 0.512- 8 1.50
18 0.340 0.709 0.615- 4 0.98
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)
0.468072430 0.237260630 0.477876170
0.540353240 0.475571750 0.374831370
0.330700180 0.374969080 0.664333320
0.279343250 0.633557460 0.599509280
0.329558130 0.243288240 0.565986300
0.594346130 0.331928110 0.431534160
0.265267650 0.517165540 0.714722800
0.531263750 0.640013800 0.378561120
0.324431430 0.121109230 0.650901710
0.213505420 0.249539500 0.472553290
0.665127640 0.260694860 0.322068470
0.683076120 0.354194790 0.549189670
0.120002390 0.495894260 0.737224900
0.338352860 0.558732770 0.837535930
0.390602060 0.681443000 0.355723250
0.618407340 0.697093660 0.271877310
0.577589140 0.691021000 0.511741910
0.340086960 0.709040300 0.614887010
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)
0.46807243 0.23726063 0.47787617
0.54035324 0.47557175 0.37483137
0.33070018 0.37496908 0.66433332
0.27934325 0.63355746 0.59950928
0.32955813 0.24328824 0.56598630
0.59434613 0.33192811 0.43153416
0.26526765 0.51716554 0.71472280
0.53126375 0.64001380 0.37856112
0.32443143 0.12110923 0.65090171
0.21350542 0.24953950 0.47255329
0.66512764 0.26069486 0.32206847
0.68307612 0.35419479 0.54918967
0.12000239 0.49589426 0.73722490
0.33835286 0.55873277 0.83753593
0.39060206 0.68144300 0.35572325
0.61840734 0.69709366 0.27187731
0.57758914 0.69102100 0.51174191
0.34008696 0.70904030 0.61488701
position of ions in cartesian coordinates (Angst):
4.68072430 2.37260630 4.77876170
5.40353240 4.75571750 3.74831370
3.30700180 3.74969080 6.64333320
2.79343250 6.33557460 5.99509280
3.29558130 2.43288240 5.65986300
5.94346130 3.31928110 4.31534160
2.65267650 5.17165540 7.14722800
5.31263750 6.40013800 3.78561120
3.24431430 1.21109230 6.50901710
2.13505420 2.49539500 4.72553290
6.65127640 2.60694860 3.22068470
6.83076120 3.54194790 5.49189670
1.20002390 4.95894260 7.37224900
3.38352860 5.58732770 8.37535930
3.90602060 6.81443000 3.55723250
6.18407340 6.97093660 2.71877310
5.77589140 6.91021000 5.11741910
3.40086960 7.09040300 6.14887010
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 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) : 0.3679281E+03 (-0.1429421E+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 = 907.34626954
-Hartree energ DENC = -2701.83909214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90473430
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00309660
eigenvalues EBANDS = -270.20556228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.92807081 eV
energy without entropy = 367.93116740 energy(sigma->0) = 367.92910301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3632448E+03 (-0.3484969E+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 = 907.34626954
-Hartree energ DENC = -2701.83909214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90473430
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00493269
eigenvalues EBANDS = -633.45838549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.68327688 eV
energy without entropy = 4.67834419 energy(sigma->0) = 4.68163265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1001634E+03 (-0.9982894E+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 = 907.34626954
-Hartree energ DENC = -2701.83909214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90473430
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01831990
eigenvalues EBANDS = -733.63519805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.48014846 eV
energy without entropy = -95.49846837 energy(sigma->0) = -95.48625510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4679554E+01 (-0.4668687E+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 = 907.34626954
-Hartree energ DENC = -2701.83909214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90473430
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02484631
eigenvalues EBANDS = -738.32127860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15970261 eV
energy without entropy = -100.18454892 energy(sigma->0) = -100.16798471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9245371E-01 (-0.9241213E-01)
number of electron 50.0000001 magnetization
augmentation part 2.6694728 magnetization
Broyden mixing:
rms(total) = 0.22228E+01 rms(broyden)= 0.22217E+01
rms(prec ) = 0.27325E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.34626954
-Hartree energ DENC = -2701.83909214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90473430
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02439154
eigenvalues EBANDS = -738.41327754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25215632 eV
energy without entropy = -100.27654786 energy(sigma->0) = -100.26028683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8593088E+01 (-0.3085853E+01)
number of electron 50.0000004 magnetization
augmentation part 2.1092303 magnetization
Broyden mixing:
rms(total) = 0.11698E+01 rms(broyden)= 0.11694E+01
rms(prec ) = 0.13039E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1703
1.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.34626954
-Hartree energ DENC = -2804.77174713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63730744
PAW double counting = 3107.83382543 -3046.24612917
entropy T*S EENTRO = 0.02028242
eigenvalues EBANDS = -632.11402839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65906867 eV
energy without entropy = -91.67935109 energy(sigma->0) = -91.66582948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8258651E+00 (-0.1822568E+00)
number of electron 50.0000003 magnetization
augmentation part 2.0217031 magnetization
Broyden mixing:
rms(total) = 0.48341E+00 rms(broyden)= 0.48334E+00
rms(prec ) = 0.59097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2622
1.1389 1.3855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.34626954
-Hartree energ DENC = -2831.16366488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72793994
PAW double counting = 4740.99221624 -4679.52127232
entropy T*S EENTRO = 0.01910414
eigenvalues EBANDS = -606.86894740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83320355 eV
energy without entropy = -90.85230769 energy(sigma->0) = -90.83957160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3874037E+00 (-0.5628369E-01)
number of electron 50.0000003 magnetization
augmentation part 2.0448289 magnetization
Broyden mixing:
rms(total) = 0.16832E+00 rms(broyden)= 0.16831E+00
rms(prec ) = 0.23061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.2041 1.1011 1.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.34626954
-Hartree energ DENC = -2846.29372299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96383574
PAW double counting = 5453.90413148 -5392.43565801
entropy T*S EENTRO = 0.01837017
eigenvalues EBANDS = -592.58417699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44579988 eV
energy without entropy = -90.46417004 energy(sigma->0) = -90.45192326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8944641E-01 (-0.1390705E-01)
number of electron 50.0000003 magnetization
augmentation part 2.0483411 magnetization
Broyden mixing:
rms(total) = 0.43452E-01 rms(broyden)= 0.43429E-01
rms(prec ) = 0.87370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5091
2.3639 1.1095 1.1095 1.4537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.34626954
-Hartree energ DENC = -2862.54659888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99922295
PAW double counting = 5763.33602819 -5701.92348418
entropy T*S EENTRO = 0.01820598
eigenvalues EBANDS = -577.22114825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35635347 eV
energy without entropy = -90.37455944 energy(sigma->0) = -90.36242212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6409490E-02 (-0.4718617E-02)
number of electron 50.0000003 magnetization
augmentation part 2.0373233 magnetization
Broyden mixing:
rms(total) = 0.32305E-01 rms(broyden)= 0.32292E-01
rms(prec ) = 0.55375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5374
2.2764 2.2764 0.9048 1.1147 1.1147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.34626954
-Hartree energ DENC = -2871.42872356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36754665
PAW double counting = 5797.93092415 -5736.53236758
entropy T*S EENTRO = 0.01771239
eigenvalues EBANDS = -568.68645677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34994398 eV
energy without entropy = -90.36765636 energy(sigma->0) = -90.35584810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3590287E-02 (-0.7164155E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0393710 magnetization
Broyden mixing:
rms(total) = 0.15107E-01 rms(broyden)= 0.15105E-01
rms(prec ) = 0.33912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5458
2.6935 1.9632 1.0883 1.0883 1.2208 1.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.34626954
-Hartree energ DENC = -2872.68132594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32852722
PAW double counting = 5746.72835483 -5685.29759668
entropy T*S EENTRO = 0.01763873
eigenvalues EBANDS = -567.43055316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35353426 eV
energy without entropy = -90.37117300 energy(sigma->0) = -90.35941384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.3338889E-02 (-0.7179715E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0436909 magnetization
Broyden mixing:
rms(total) = 0.12901E-01 rms(broyden)= 0.12891E-01
rms(prec ) = 0.23517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5324
2.6484 2.6484 0.9562 1.1425 1.1425 1.0944 1.0944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.34626954
-Hartree energ DENC = -2875.13321628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39735338
PAW double counting = 5743.78533694 -5682.34082004
entropy T*S EENTRO = 0.01769285
eigenvalues EBANDS = -565.06464073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35687315 eV
energy without entropy = -90.37456600 energy(sigma->0) = -90.36277077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2875383E-02 (-0.1402202E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0429794 magnetization
Broyden mixing:
rms(total) = 0.80875E-02 rms(broyden)= 0.80865E-02
rms(prec ) = 0.15263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6723
3.4470 2.4855 2.1704 0.9339 1.0911 1.0911 1.0796 1.0796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.34626954
-Hartree energ DENC = -2875.97208250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37715362
PAW double counting = 5722.40756345 -5660.95861591
entropy T*S EENTRO = 0.01752574
eigenvalues EBANDS = -564.21271367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35974853 eV
energy without entropy = -90.37727428 energy(sigma->0) = -90.36559045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3038638E-02 (-0.1361266E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0414876 magnetization
Broyden mixing:
rms(total) = 0.54874E-02 rms(broyden)= 0.54843E-02
rms(prec ) = 0.90429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7256
4.4211 2.4296 2.4296 1.1411 1.1411 1.0635 0.8927 1.0057 1.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.34626954
-Hartree energ DENC = -2877.51523836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41802179
PAW double counting = 5735.86499392 -5674.41717372
entropy T*S EENTRO = 0.01740050
eigenvalues EBANDS = -562.71221205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36278717 eV
energy without entropy = -90.38018767 energy(sigma->0) = -90.36858734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2418382E-02 (-0.4169318E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0404994 magnetization
Broyden mixing:
rms(total) = 0.41460E-02 rms(broyden)= 0.41446E-02
rms(prec ) = 0.62101E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7823
5.2389 2.6834 2.2735 1.4934 1.0634 1.0634 1.0850 1.0850 0.9187 0.9187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.34626954
-Hartree energ DENC = -2878.02623010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42965419
PAW double counting = 5740.09552596 -5678.65074272
entropy T*S EENTRO = 0.01741009
eigenvalues EBANDS = -562.21224371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36520556 eV
energy without entropy = -90.38261564 energy(sigma->0) = -90.37100892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1342103E-02 (-0.5531460E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0421690 magnetization
Broyden mixing:
rms(total) = 0.30356E-02 rms(broyden)= 0.30323E-02
rms(prec ) = 0.43576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8799
5.8718 2.9518 2.6684 1.8103 1.0323 1.0323 1.1507 1.1507 1.1925 0.9330
0.8852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.34626954
-Hartree energ DENC = -2877.93892778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41448925
PAW double counting = 5734.17659567 -5672.72773307
entropy T*S EENTRO = 0.01741981
eigenvalues EBANDS = -562.28981228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36654766 eV
energy without entropy = -90.38396747 energy(sigma->0) = -90.37235426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 821
total energy-change (2. order) :-0.8870165E-03 (-0.1632888E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0422111 magnetization
Broyden mixing:
rms(total) = 0.17907E-02 rms(broyden)= 0.17901E-02
rms(prec ) = 0.23290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8582
6.4405 3.0810 2.5039 2.0774 1.0221 1.0221 1.1280 1.1280 1.1137 0.9467
0.9467 0.8877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.34626954
-Hartree energ DENC = -2878.02298085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41521251
PAW double counting = 5736.64349147 -5675.19492768
entropy T*S EENTRO = 0.01737593
eigenvalues EBANDS = -562.20702679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36743468 eV
energy without entropy = -90.38481060 energy(sigma->0) = -90.37322665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1509059E-03 (-0.3388082E-05)
number of electron 50.0000003 magnetization
augmentation part 2.0420683 magnetization
Broyden mixing:
rms(total) = 0.10386E-02 rms(broyden)= 0.10383E-02
rms(prec ) = 0.14169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9284
6.7071 3.4939 2.4803 2.4803 1.6384 1.0155 1.0155 1.1448 1.1448 1.0755
1.0755 0.8989 0.8989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.34626954
-Hartree energ DENC = -2877.99005783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41317868
PAW double counting = 5736.36504501 -5674.91639420
entropy T*S EENTRO = 0.01737553
eigenvalues EBANDS = -562.23815350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36758558 eV
energy without entropy = -90.38496111 energy(sigma->0) = -90.37337742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 561
total energy-change (2. order) :-0.2191292E-03 (-0.3970733E-05)
number of electron 50.0000003 magnetization
augmentation part 2.0417441 magnetization
Broyden mixing:
rms(total) = 0.43572E-03 rms(broyden)= 0.43492E-03
rms(prec ) = 0.61489E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9333
7.3409 4.0483 2.6342 2.2995 1.6966 1.0104 1.0104 1.1047 1.1047 1.0629
1.0629 0.9654 0.8626 0.8626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.34626954
-Hartree energ DENC = -2877.99398288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41371920
PAW double counting = 5737.71113854 -5676.26281469
entropy T*S EENTRO = 0.01736075
eigenvalues EBANDS = -562.23464636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36780471 eV
energy without entropy = -90.38516546 energy(sigma->0) = -90.37359163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3064827E-04 (-0.2878296E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0417048 magnetization
Broyden mixing:
rms(total) = 0.44278E-03 rms(broyden)= 0.44272E-03
rms(prec ) = 0.58240E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9623
7.5140 4.1408 2.6426 2.1898 2.1898 1.2153 1.2153 1.0434 1.0434 1.2076
1.2076 0.9806 0.9806 0.9239 0.9394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.34626954
-Hartree energ DENC = -2877.99024018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41366829
PAW double counting = 5737.76008171 -5676.31186610
entropy T*S EENTRO = 0.01736406
eigenvalues EBANDS = -562.23826387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36783536 eV
energy without entropy = -90.38519942 energy(sigma->0) = -90.37362338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.4860690E-04 (-0.6495122E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0416899 magnetization
Broyden mixing:
rms(total) = 0.25106E-03 rms(broyden)= 0.25093E-03
rms(prec ) = 0.32573E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9638
7.7194 4.5098 2.6109 2.6109 2.1990 1.6090 1.0284 1.0284 1.1428 1.1428
1.0963 1.0963 0.9397 0.9397 0.8739 0.8739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.34626954
-Hartree energ DENC = -2877.98505870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41370105
PAW double counting = 5737.20789888 -5675.75978419
entropy T*S EENTRO = 0.01737248
eigenvalues EBANDS = -562.24343422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36788397 eV
energy without entropy = -90.38525645 energy(sigma->0) = -90.37367479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1139671E-04 (-0.3625574E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0417851 magnetization
Broyden mixing:
rms(total) = 0.23809E-03 rms(broyden)= 0.23796E-03
rms(prec ) = 0.30026E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9447
7.7918 4.7050 2.7391 2.7391 2.2109 1.7980 1.0829 1.0829 1.0491 1.0491
1.0914 1.0914 0.9813 0.9813 0.9076 0.9076 0.8521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.34626954
-Hartree energ DENC = -2877.97061996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41289420
PAW double counting = 5736.80977758 -5675.36149905
entropy T*S EENTRO = 0.01736974
eigenvalues EBANDS = -562.25723860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36789536 eV
energy without entropy = -90.38526510 energy(sigma->0) = -90.37368528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2667242E-05 (-0.8292992E-07)
number of electron 50.0000003 magnetization
augmentation part 2.0417851 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.34626954
-Hartree energ DENC = -2877.97054986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41287933
PAW double counting = 5736.79013570 -5675.34186054
entropy T*S EENTRO = 0.01736611
eigenvalues EBANDS = -562.25728950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36789803 eV
energy without entropy = -90.38526414 energy(sigma->0) = -90.37368673
--------------------------------------------------------------------------------------------------------
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 -79.6332 2 -79.6472 3 -79.6584 4 -79.6896 5 -93.1181
6 -93.0599 7 -92.9900 8 -92.7204 9 -39.6718 10 -39.6369
11 -39.6137 12 -39.5832 13 -39.5688 14 -39.6626 15 -39.6275
16 -39.6397 17 -39.7401 18 -43.9220
E-fermi : -5.7430 XC(G=0): -2.6472 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2251 2.00000
2 -24.0002 2.00000
3 -23.6386 2.00000
4 -23.3121 2.00000
5 -14.0396 2.00000
6 -13.4155 2.00000
7 -12.5748 2.00000
8 -11.5396 2.00000
9 -10.5009 2.00000
10 -9.8467 2.00000
11 -9.4314 2.00000
12 -9.3414 2.00000
13 -8.9396 2.00000
14 -8.5912 2.00000
15 -8.4938 2.00000
16 -8.2010 2.00000
17 -7.8340 2.00000
18 -7.5873 2.00000
19 -7.1024 2.00000
20 -6.8992 2.00000
21 -6.8160 2.00000
22 -6.4374 2.00001
23 -6.3158 2.00039
24 -6.1306 2.01943
25 -5.9032 1.98067
26 -0.0296 0.00000
27 0.0759 0.00000
28 0.5849 0.00000
29 0.6404 0.00000
30 0.7092 0.00000
31 1.1783 0.00000
32 1.3707 0.00000
33 1.5383 0.00000
34 1.5860 0.00000
35 1.7800 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2256 2.00000
2 -24.0007 2.00000
3 -23.6390 2.00000
4 -23.3126 2.00000
5 -14.0399 2.00000
6 -13.4157 2.00000
7 -12.5752 2.00000
8 -11.5401 2.00000
9 -10.5004 2.00000
10 -9.8470 2.00000
11 -9.4331 2.00000
12 -9.3423 2.00000
13 -8.9395 2.00000
14 -8.5917 2.00000
15 -8.4933 2.00000
16 -8.2011 2.00000
17 -7.8350 2.00000
18 -7.5877 2.00000
19 -7.1047 2.00000
20 -6.9005 2.00000
21 -6.8173 2.00000
22 -6.4388 2.00001
23 -6.3173 2.00038
24 -6.1258 2.02089
25 -5.9078 1.99189
26 0.0335 0.00000
27 0.1538 0.00000
28 0.5304 0.00000
29 0.6966 0.00000
30 0.7515 0.00000
31 0.9550 0.00000
32 1.3087 0.00000
33 1.4633 0.00000
34 1.6493 0.00000
35 1.7565 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2257 2.00000
2 -24.0007 2.00000
3 -23.6390 2.00000
4 -23.3126 2.00000
5 -14.0392 2.00000
6 -13.4155 2.00000
7 -12.5773 2.00000
8 -11.5404 2.00000
9 -10.4976 2.00000
10 -9.8463 2.00000
11 -9.4311 2.00000
12 -9.3464 2.00000
13 -8.9391 2.00000
14 -8.5913 2.00000
15 -8.4978 2.00000
16 -8.2026 2.00000
17 -7.8365 2.00000
18 -7.5867 2.00000
19 -7.1031 2.00000
20 -6.8981 2.00000
21 -6.8128 2.00000
22 -6.4432 2.00001
23 -6.3145 2.00041
24 -6.1309 2.01934
25 -5.8978 1.96611
26 -0.0400 0.00000
27 0.1149 0.00000
28 0.5106 0.00000
29 0.6446 0.00000
30 0.9873 0.00000
31 1.0009 0.00000
32 1.1080 0.00000
33 1.5376 0.00000
34 1.6035 0.00000
35 1.6672 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2257 2.00000
2 -24.0007 2.00000
3 -23.6390 2.00000
4 -23.3125 2.00000
5 -14.0399 2.00000
6 -13.4156 2.00000
7 -12.5753 2.00000
8 -11.5403 2.00000
9 -10.5008 2.00000
10 -9.8475 2.00000
11 -9.4328 2.00000
12 -9.3413 2.00000
13 -8.9396 2.00000
14 -8.5912 2.00000
15 -8.4941 2.00000
16 -8.2014 2.00000
17 -7.8352 2.00000
18 -7.5882 2.00000
19 -7.1049 2.00000
20 -6.8972 2.00000
21 -6.8170 2.00000
22 -6.4388 2.00001
23 -6.3167 2.00038
24 -6.1313 2.01924
25 -5.9045 1.98397
26 0.0436 0.00000
27 0.1432 0.00000
28 0.5061 0.00000
29 0.6902 0.00000
30 0.7159 0.00000
31 1.0557 0.00000
32 1.2506 0.00000
33 1.4856 0.00000
34 1.6373 0.00000
35 1.6934 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2256 2.00000
2 -24.0008 2.00000
3 -23.6391 2.00000
4 -23.3125 2.00000
5 -14.0392 2.00000
6 -13.4155 2.00000
7 -12.5774 2.00000
8 -11.5402 2.00000
9 -10.4967 2.00000
10 -9.8462 2.00000
11 -9.4324 2.00000
12 -9.3468 2.00000
13 -8.9385 2.00000
14 -8.5911 2.00000
15 -8.4970 2.00000
16 -8.2021 2.00000
17 -7.8369 2.00000
18 -7.5864 2.00000
19 -7.1043 2.00000
20 -6.8990 2.00000
21 -6.8131 2.00000
22 -6.4437 2.00001
23 -6.3155 2.00040
24 -6.1251 2.02111
25 -5.9018 1.97711
26 -0.0032 0.00000
27 0.1812 0.00000
28 0.5786 0.00000
29 0.6721 0.00000
30 0.8358 0.00000
31 1.0747 0.00000
32 1.1863 0.00000
33 1.3295 0.00000
34 1.5197 0.00000
35 1.6238 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2255 2.00000
2 -24.0007 2.00000
3 -23.6390 2.00000
4 -23.3127 2.00000
5 -14.0393 2.00000
6 -13.4153 2.00000
7 -12.5774 2.00000
8 -11.5406 2.00000
9 -10.4971 2.00000
10 -9.8468 2.00000
11 -9.4320 2.00000
12 -9.3459 2.00000
13 -8.9386 2.00000
14 -8.5906 2.00000
15 -8.4978 2.00000
16 -8.2024 2.00000
17 -7.8369 2.00000
18 -7.5868 2.00000
19 -7.1045 2.00000
20 -6.8956 2.00000
21 -6.8128 2.00000
22 -6.4440 2.00001
23 -6.3149 2.00040
24 -6.1308 2.01939
25 -5.8980 1.96664
26 0.0225 0.00000
27 0.1644 0.00000
28 0.4894 0.00000
29 0.6955 0.00000
30 0.8303 0.00000
31 1.0380 0.00000
32 1.1929 0.00000
33 1.4213 0.00000
34 1.5278 0.00000
35 1.6875 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2256 2.00000
2 -24.0007 2.00000
3 -23.6389 2.00000
4 -23.3127 2.00000
5 -14.0399 2.00000
6 -13.4156 2.00000
7 -12.5754 2.00000
8 -11.5402 2.00000
9 -10.4999 2.00000
10 -9.8473 2.00000
11 -9.4339 2.00000
12 -9.3418 2.00000
13 -8.9391 2.00000
14 -8.5911 2.00000
15 -8.4932 2.00000
16 -8.2010 2.00000
17 -7.8357 2.00000
18 -7.5880 2.00000
19 -7.1065 2.00000
20 -6.8980 2.00000
21 -6.8173 2.00000
22 -6.4396 2.00001
23 -6.3176 2.00037
24 -6.1256 2.02097
25 -5.9082 1.99278
26 0.0607 0.00000
27 0.2264 0.00000
28 0.5897 0.00000
29 0.6542 0.00000
30 0.8366 0.00000
31 0.9710 0.00000
32 1.2299 0.00000
33 1.3394 0.00000
34 1.4820 0.00000
35 1.6699 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2253 2.00000
2 -24.0002 2.00000
3 -23.6385 2.00000
4 -23.3123 2.00000
5 -14.0391 2.00000
6 -13.4151 2.00000
7 -12.5772 2.00000
8 -11.5400 2.00000
9 -10.4960 2.00000
10 -9.8463 2.00000
11 -9.4330 2.00000
12 -9.3460 2.00000
13 -8.9377 2.00000
14 -8.5901 2.00000
15 -8.4965 2.00000
16 -8.2016 2.00000
17 -7.8371 2.00000
18 -7.5860 2.00000
19 -7.1056 2.00000
20 -6.8961 2.00000
21 -6.8123 2.00000
22 -6.4443 2.00001
23 -6.3152 2.00040
24 -6.1246 2.02129
25 -5.9014 1.97597
26 0.0466 0.00000
27 0.2226 0.00000
28 0.5770 0.00000
29 0.6169 0.00000
30 0.9363 0.00000
31 1.1269 0.00000
32 1.1837 0.00000
33 1.3317 0.00000
34 1.4992 0.00000
35 1.6329 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 -16.749 -0.047 -0.020 0.006 0.059 0.025 -0.008
-16.749 20.551 0.060 0.026 -0.008 -0.076 -0.032 0.010
-0.047 0.060 -10.242 0.013 -0.037 12.650 -0.017 0.050
-0.020 0.026 0.013 -10.242 0.062 -0.017 12.650 -0.083
0.006 -0.008 -0.037 0.062 -10.330 0.050 -0.083 12.768
0.059 -0.076 12.650 -0.017 0.050 -15.544 0.024 -0.067
0.025 -0.032 -0.017 12.650 -0.083 0.024 -15.544 0.111
-0.008 0.010 0.050 -0.083 12.768 -0.067 0.111 -15.702
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.165 0.069 -0.022 0.067 0.028 -0.009
0.571 0.140 0.153 0.065 -0.020 0.030 0.013 -0.004
0.165 0.153 2.275 -0.026 0.074 0.285 -0.018 0.051
0.069 0.065 -0.026 2.288 -0.122 -0.018 0.287 -0.085
-0.022 -0.020 0.074 -0.122 2.449 0.051 -0.085 0.406
0.067 0.030 0.285 -0.018 0.051 0.040 -0.005 0.015
0.028 0.013 -0.018 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 -31.67199 1066.98675 -127.97060 -50.40166 -53.47094 -589.88487
Hartree 730.32624 1459.38052 688.27897 -58.52007 -35.38313 -434.74701
E(xc) -204.31986 -203.37928 -204.44475 0.11247 0.01309 -0.25913
Local -1284.13240 -3071.29874 -1156.00701 118.05825 89.44747 1016.35414
n-local 17.25432 16.69352 15.90523 0.44385 -0.61262 -0.27088
augment 7.52575 6.01336 8.22303 -0.68038 -0.00310 0.24126
Kinetic 754.50226 714.82954 765.93085 -9.14960 -0.47081 8.15392
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9826333 -3.2412794 -2.5512200 -0.1371382 -0.4800447 -0.4125700
in kB -4.7787074 -5.1931044 -4.0875068 -0.2197198 -0.7691167 -0.6610102
external PRESSURE = -4.6864395 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
-----------------------------------------------------------------------------------------------
-.379E+02 0.189E+03 0.601E+02 0.405E+02 -.208E+03 -.683E+02 -.260E+01 0.193E+02 0.821E+01 -.146E-04 -.492E-04 0.394E-03
-.481E+02 -.424E+02 0.135E+03 0.390E+02 0.384E+02 -.147E+03 0.906E+01 0.410E+01 0.123E+02 0.562E-03 0.350E-03 0.423E-03
0.186E+02 0.538E+02 -.141E+03 -.565E+01 -.557E+02 0.151E+03 -.129E+02 0.190E+01 -.973E+01 -.417E-03 -.281E-03 -.107E-04
0.103E+03 -.143E+03 0.437E+02 -.125E+03 0.137E+03 -.728E+02 0.225E+02 0.729E+01 0.290E+02 -.352E-03 0.316E-03 0.133E-03
0.115E+03 0.135E+03 -.659E+01 -.117E+03 -.138E+03 0.624E+01 0.261E+01 0.222E+01 0.381E+00 -.546E-03 -.478E-03 0.161E-03
-.165E+03 0.619E+02 0.265E+02 0.168E+03 -.627E+02 -.260E+02 -.363E+01 0.711E+00 -.446E+00 0.785E-03 -.488E-03 0.238E-03
0.850E+02 -.370E+02 -.149E+03 -.866E+02 0.389E+02 0.151E+03 0.160E+01 -.210E+01 -.258E+01 -.281E-03 0.710E-03 -.604E-04
-.325E+02 -.144E+03 0.475E+02 0.320E+02 0.148E+03 -.477E+02 0.559E+00 -.364E+01 0.210E+00 -.356E-04 0.101E-02 0.958E-04
0.107E+02 0.424E+02 -.265E+02 -.108E+02 -.450E+02 0.283E+02 0.107E+00 0.259E+01 -.181E+01 -.547E-04 -.448E-04 -.155E-05
0.446E+02 0.141E+02 0.277E+02 -.470E+02 -.140E+02 -.296E+02 0.244E+01 -.127E+00 0.199E+01 -.195E-04 -.442E-04 0.747E-04
-.332E+02 0.257E+02 0.347E+02 0.347E+02 -.272E+02 -.371E+02 -.152E+01 0.153E+01 0.236E+01 0.585E-04 -.630E-04 0.120E-04
-.433E+02 0.170E+01 -.304E+02 0.452E+02 -.121E+01 0.329E+02 -.187E+01 -.454E+00 -.249E+01 0.564E-04 -.304E-04 0.158E-04
0.486E+02 0.998E+00 -.204E+02 -.518E+02 -.145E+01 0.209E+02 0.312E+01 0.439E+00 -.477E+00 -.299E-05 0.241E-04 0.122E-04
-.117E+02 -.158E+02 -.468E+02 0.133E+02 0.167E+02 0.495E+02 -.155E+01 -.863E+00 -.261E+01 -.290E-04 0.508E-04 0.200E-04
0.280E+02 -.260E+02 0.238E+02 -.311E+02 0.269E+02 -.244E+02 0.304E+01 -.853E+00 0.462E+00 0.615E-04 0.861E-04 0.403E-04
-.248E+02 -.250E+02 0.307E+02 0.266E+02 0.262E+02 -.329E+02 -.181E+01 -.120E+01 0.223E+01 -.278E-04 0.761E-04 0.285E-04
-.247E+02 -.286E+02 -.245E+02 0.257E+02 0.297E+02 0.271E+02 -.974E+00 -.102E+01 -.267E+01 -.420E-04 0.632E-04 -.399E-04
-.450E+02 -.859E+02 -.176E+02 0.496E+02 0.917E+02 0.185E+02 -.487E+01 -.626E+01 -.104E+01 -.234E-03 -.216E-03 -.361E-04
-----------------------------------------------------------------------------------------------
-.133E+02 -.236E+02 -.333E+02 0.497E-13 -.426E-13 0.924E-13 0.133E+02 0.236E+02 0.333E+02 -.533E-03 0.996E-03 0.150E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68072 2.37261 4.77876 -0.006030 0.010612 -0.008471
5.40353 4.75572 3.74831 0.023174 0.042519 -0.046686
3.30700 3.74969 6.64333 0.002858 -0.039384 -0.024020
2.79343 6.33557 5.99509 0.295196 0.656177 -0.078368
3.29558 2.43288 5.65986 -0.014508 0.050744 0.026699
5.94346 3.31928 4.31534 0.012598 -0.036218 0.030588
2.65268 5.17166 7.14723 -0.046612 -0.233556 0.198637
5.31264 6.40014 3.78561 0.039839 -0.034500 -0.014670
3.24431 1.21109 6.50902 0.007521 0.012894 -0.016294
2.13505 2.49539 4.72553 0.009912 0.008405 0.026538
6.65128 2.60695 3.22068 -0.021362 -0.006611 -0.001736
6.83076 3.54195 5.49190 0.022711 0.040090 0.001159
1.20002 4.95894 7.37225 -0.022309 -0.014962 0.030954
3.38353 5.58733 8.37536 -0.011082 -0.017013 0.045915
3.90602 6.81443 3.55723 -0.018649 0.041017 -0.066175
6.18407 6.97094 2.71877 0.043319 -0.009887 0.003115
5.77589 6.91021 5.11742 -0.012437 0.009338 -0.028478
3.40087 7.09040 6.14887 -0.304137 -0.479664 -0.078707
-----------------------------------------------------------------------------------
total drift: 0.003272 -0.014164 -0.001693
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3678980294 eV
energy without entropy= -90.3852641363 energy(sigma->0) = -90.37368673
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.971 0.005 4.214
2 1.232 2.980 0.005 4.216
3 1.234 2.977 0.005 4.216
4 1.244 2.947 0.010 4.201
5 0.671 0.955 0.306 1.932
6 0.671 0.958 0.309 1.938
7 0.674 0.966 0.305 1.945
8 0.687 0.978 0.204 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.150 0.005 0.000 0.156
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
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): 161.310
User time (sec): 160.402
System time (sec): 0.908
Elapsed time (sec): 161.840
Maximum memory used (kb): 886720.
Average memory used (kb): N/A
Minor page faults: 168945
Major page faults: 0
Voluntary context switches: 5440