./iterations/neb0_image01_iter85_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 00:26:31
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 0.242 0.473- 5 1.64 6 1.64
2 0.552 0.475 0.367- 6 1.64 8 1.64
3 0.331 0.380 0.659- 5 1.64 7 1.65
4 0.268 0.644 0.620- 18 0.99 7 1.65
5 0.328 0.249 0.560- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.332 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.263 0.515 0.723- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.531 0.638 0.373- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.320 0.126 0.643- 5 1.49
10 0.213 0.260 0.466- 5 1.49
11 0.671 0.257 0.325- 6 1.48
12 0.682 0.356 0.551- 6 1.49
13 0.119 0.489 0.747- 7 1.49
14 0.339 0.547 0.847- 7 1.49
15 0.389 0.670 0.344- 8 1.49
16 0.620 0.703 0.274- 8 1.49
17 0.566 0.690 0.510- 8 1.50
18 0.350 0.698 0.620- 4 0.99
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)
0.467725430 0.241794200 0.473254880
0.551642920 0.475398090 0.366972400
0.331462140 0.379764310 0.659208310
0.268289020 0.643858990 0.620169650
0.328311890 0.249232300 0.559871040
0.598306470 0.331754430 0.430147460
0.263214600 0.515476580 0.722921440
0.530706290 0.638421670 0.373352480
0.319774710 0.126040490 0.642763960
0.213363820 0.259639720 0.465689260
0.671304490 0.256541000 0.325032090
0.682443050 0.356291680 0.550651770
0.119091130 0.489097240 0.747150590
0.339418840 0.546910210 0.846745920
0.388672200 0.670491220 0.344164850
0.620341550 0.703273680 0.273549800
0.565574770 0.690246560 0.509893290
0.350442830 0.698285570 0.619518810
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)
0.46772543 0.24179420 0.47325488
0.55164292 0.47539809 0.36697240
0.33146214 0.37976431 0.65920831
0.26828902 0.64385899 0.62016965
0.32831189 0.24923230 0.55987104
0.59830647 0.33175443 0.43014746
0.26321460 0.51547658 0.72292144
0.53070629 0.63842167 0.37335248
0.31977471 0.12604049 0.64276396
0.21336382 0.25963972 0.46568926
0.67130449 0.25654100 0.32503209
0.68244305 0.35629168 0.55065177
0.11909113 0.48909724 0.74715059
0.33941884 0.54691021 0.84674592
0.38867220 0.67049122 0.34416485
0.62034155 0.70327368 0.27354980
0.56557477 0.69024656 0.50989329
0.35044283 0.69828557 0.61951881
position of ions in cartesian coordinates (Angst):
4.67725430 2.41794200 4.73254880
5.51642920 4.75398090 3.66972400
3.31462140 3.79764310 6.59208310
2.68289020 6.43858990 6.20169650
3.28311890 2.49232300 5.59871040
5.98306470 3.31754430 4.30147460
2.63214600 5.15476580 7.22921440
5.30706290 6.38421670 3.73352480
3.19774710 1.26040490 6.42763960
2.13363820 2.59639720 4.65689260
6.71304490 2.56541000 3.25032090
6.82443050 3.56291680 5.50651770
1.19091130 4.89097240 7.47150590
3.39418840 5.46910210 8.46745920
3.88672200 6.70491220 3.44164850
6.20341550 7.03273680 2.73549800
5.65574770 6.90246560 5.09893290
3.50442830 6.98285570 6.19518810
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4060 (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) : 0.3665037E+03 (-0.1429640E+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 = 873.77516822
-Hartree energ DENC = -2668.50373607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87172273
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00654325
eigenvalues EBANDS = -271.35776608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.50366355 eV
energy without entropy = 366.51020679 energy(sigma->0) = 366.50584463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3630703E+03 (-0.3496874E+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 = 873.77516822
-Hartree energ DENC = -2668.50373607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87172273
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00239213
eigenvalues EBANDS = -634.43695502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.43340999 eV
energy without entropy = 3.43101786 energy(sigma->0) = 3.43261261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9919349E+02 (-0.9885361E+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 = 873.77516822
-Hartree energ DENC = -2668.50373607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87172273
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02003897
eigenvalues EBANDS = -733.64808699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.76007515 eV
energy without entropy = -95.78011412 energy(sigma->0) = -95.76675480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4421472E+01 (-0.4412321E+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 = 873.77516822
-Hartree energ DENC = -2668.50373607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87172273
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02580717
eigenvalues EBANDS = -738.07532741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18154736 eV
energy without entropy = -100.20735454 energy(sigma->0) = -100.19014976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8783682E-01 (-0.8778420E-01)
number of electron 50.0000118 magnetization
augmentation part 2.6678865 magnetization
Broyden mixing:
rms(total) = 0.22228E+01 rms(broyden)= 0.22218E+01
rms(prec ) = 0.27320E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.77516822
-Hartree energ DENC = -2668.50373607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87172273
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02537860
eigenvalues EBANDS = -738.16273566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26938419 eV
energy without entropy = -100.29476279 energy(sigma->0) = -100.27784372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8592707E+01 (-0.3108506E+01)
number of electron 50.0000103 magnetization
augmentation part 2.1047077 magnetization
Broyden mixing:
rms(total) = 0.11683E+01 rms(broyden)= 0.11680E+01
rms(prec ) = 0.13014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1683
1.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.77516822
-Hartree energ DENC = -2771.32311424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62033086
PAW double counting = 3108.58480093 -3046.99543475
entropy T*S EENTRO = 0.01784223
eigenvalues EBANDS = -631.99142116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67667671 eV
energy without entropy = -91.69451894 energy(sigma->0) = -91.68262412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8155160E+00 (-0.1812134E+00)
number of electron 50.0000102 magnetization
augmentation part 2.0194548 magnetization
Broyden mixing:
rms(total) = 0.48422E+00 rms(broyden)= 0.48416E+00
rms(prec ) = 0.59033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2653
1.1346 1.3961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.77516822
-Hartree energ DENC = -2797.35063293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69759382
PAW double counting = 4734.46415194 -4672.98310776
entropy T*S EENTRO = 0.01660596
eigenvalues EBANDS = -607.11609120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86116074 eV
energy without entropy = -90.87776671 energy(sigma->0) = -90.86669606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3812883E+00 (-0.5630982E-01)
number of electron 50.0000102 magnetization
augmentation part 2.0424310 magnetization
Broyden mixing:
rms(total) = 0.16698E+00 rms(broyden)= 0.16696E+00
rms(prec ) = 0.22722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.2075 1.1006 1.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.77516822
-Hartree energ DENC = -2812.46165857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94513168
PAW double counting = 5458.93412378 -5397.45580767
entropy T*S EENTRO = 0.01616774
eigenvalues EBANDS = -592.86814882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47987244 eV
energy without entropy = -90.49604018 energy(sigma->0) = -90.48526169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8405546E-01 (-0.1363140E-01)
number of electron 50.0000102 magnetization
augmentation part 2.0456934 magnetization
Broyden mixing:
rms(total) = 0.42954E-01 rms(broyden)= 0.42931E-01
rms(prec ) = 0.85100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5108
2.3618 1.1093 1.1093 1.4630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.77516822
-Hartree energ DENC = -2828.44304882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97181891
PAW double counting = 5768.84820863 -5707.42518617
entropy T*S EENTRO = 0.01591294
eigenvalues EBANDS = -577.77384189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39581698 eV
energy without entropy = -90.41172992 energy(sigma->0) = -90.40112129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5519217E-02 (-0.4471335E-02)
number of electron 50.0000102 magnetization
augmentation part 2.0348416 magnetization
Broyden mixing:
rms(total) = 0.31354E-01 rms(broyden)= 0.31341E-01
rms(prec ) = 0.53820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5339
2.2748 2.2748 0.8987 1.1106 1.1106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.77516822
-Hartree energ DENC = -2836.99268196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32966327
PAW double counting = 5803.79457928 -5742.38527571
entropy T*S EENTRO = 0.01564934
eigenvalues EBANDS = -569.56255140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39029776 eV
energy without entropy = -90.40594710 energy(sigma->0) = -90.39551421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3741964E-02 (-0.6430355E-03)
number of electron 50.0000102 magnetization
augmentation part 2.0365504 magnetization
Broyden mixing:
rms(total) = 0.15049E-01 rms(broyden)= 0.15047E-01
rms(prec ) = 0.33328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5425
2.6772 1.9751 1.0811 1.0811 1.2202 1.2202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.77516822
-Hartree energ DENC = -2838.25335931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29671157
PAW double counting = 5755.09968723 -5693.65965785
entropy T*S EENTRO = 0.01550934
eigenvalues EBANDS = -568.30325012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39403972 eV
energy without entropy = -90.40954906 energy(sigma->0) = -90.39920950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3512607E-02 (-0.6933405E-03)
number of electron 50.0000102 magnetization
augmentation part 2.0411153 magnetization
Broyden mixing:
rms(total) = 0.12417E-01 rms(broyden)= 0.12407E-01
rms(prec ) = 0.22781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5253
2.6368 2.6183 0.9559 1.1321 1.1321 1.1012 1.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.77516822
-Hartree energ DENC = -2840.57836272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36053660
PAW double counting = 5749.78551434 -5688.33122540
entropy T*S EENTRO = 0.01538932
eigenvalues EBANDS = -566.05972388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39755233 eV
energy without entropy = -90.41294165 energy(sigma->0) = -90.40268210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2868809E-02 (-0.1207442E-03)
number of electron 50.0000102 magnetization
augmentation part 2.0405938 magnetization
Broyden mixing:
rms(total) = 0.78371E-02 rms(broyden)= 0.78364E-02
rms(prec ) = 0.14727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6631
3.4388 2.4699 2.0809 0.9292 1.0885 1.0885 1.1044 1.1044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.77516822
-Hartree energ DENC = -2841.48373666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34580678
PAW double counting = 5729.66948741 -5668.21172158
entropy T*S EENTRO = 0.01537535
eigenvalues EBANDS = -565.14595186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40042114 eV
energy without entropy = -90.41579649 energy(sigma->0) = -90.40554626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2876374E-02 (-0.1637821E-03)
number of electron 50.0000102 magnetization
augmentation part 2.0387329 magnetization
Broyden mixing:
rms(total) = 0.58939E-02 rms(broyden)= 0.58898E-02
rms(prec ) = 0.93713E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7292
4.4331 2.5999 2.2423 1.1400 1.1400 1.0894 0.9164 1.0010 1.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.77516822
-Hartree energ DENC = -2842.94059825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38303880
PAW double counting = 5742.17117825 -5680.71515448
entropy T*S EENTRO = 0.01532997
eigenvalues EBANDS = -563.72741122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40329751 eV
energy without entropy = -90.41862749 energy(sigma->0) = -90.40840750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2191174E-02 (-0.4251220E-04)
number of electron 50.0000102 magnetization
augmentation part 2.0378755 magnetization
Broyden mixing:
rms(total) = 0.41102E-02 rms(broyden)= 0.41088E-02
rms(prec ) = 0.61302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7555
5.1226 2.6639 2.3363 1.0604 1.0604 1.3577 1.0794 1.0794 0.8976 0.8976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.77516822
-Hartree energ DENC = -2843.38316301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39121396
PAW double counting = 5744.84384370 -5683.39018349
entropy T*S EENTRO = 0.01528613
eigenvalues EBANDS = -563.29280539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40548869 eV
energy without entropy = -90.42077482 energy(sigma->0) = -90.41058406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1176223E-02 (-0.5493792E-04)
number of electron 50.0000102 magnetization
augmentation part 2.0393139 magnetization
Broyden mixing:
rms(total) = 0.33470E-02 rms(broyden)= 0.33438E-02
rms(prec ) = 0.47242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8413
5.7984 2.9613 2.5985 1.7310 1.1194 1.1194 1.0344 1.0344 0.8847 0.9862
0.9862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.77516822
-Hartree energ DENC = -2843.40318314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38381433
PAW double counting = 5741.77638995 -5680.31946320
entropy T*S EENTRO = 0.01527262
eigenvalues EBANDS = -563.26981487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40666491 eV
energy without entropy = -90.42193753 energy(sigma->0) = -90.41175578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 772
total energy-change (2. order) :-0.9132356E-03 (-0.1779852E-04)
number of electron 50.0000102 magnetization
augmentation part 2.0395279 magnetization
Broyden mixing:
rms(total) = 0.18986E-02 rms(broyden)= 0.18979E-02
rms(prec ) = 0.24749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8373
6.4202 3.0500 2.4850 2.0436 0.9849 0.9849 1.1209 1.1209 0.9907 0.9907
0.9940 0.8614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.77516822
-Hartree energ DENC = -2843.45994005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38171564
PAW double counting = 5742.72739611 -5681.27018208
entropy T*S EENTRO = 0.01528327
eigenvalues EBANDS = -563.21217045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40757814 eV
energy without entropy = -90.42286142 energy(sigma->0) = -90.41267257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1982695E-03 (-0.4818244E-05)
number of electron 50.0000102 magnetization
augmentation part 2.0395562 magnetization
Broyden mixing:
rms(total) = 0.13401E-02 rms(broyden)= 0.13397E-02
rms(prec ) = 0.17706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9117
6.6946 3.5277 2.5508 2.3655 1.5897 1.1238 1.1238 1.0650 1.0650 0.9031
0.9031 0.9701 0.9701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.77516822
-Hartree energ DENC = -2843.39964350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37790264
PAW double counting = 5742.02612266 -5680.56826420
entropy T*S EENTRO = 0.01528066
eigenvalues EBANDS = -563.26949408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40777641 eV
energy without entropy = -90.42305707 energy(sigma->0) = -90.41286997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2292080E-03 (-0.5324049E-05)
number of electron 50.0000102 magnetization
augmentation part 2.0390619 magnetization
Broyden mixing:
rms(total) = 0.57659E-03 rms(broyden)= 0.57561E-03
rms(prec ) = 0.78934E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9223
7.3098 3.9847 2.6267 2.3555 1.6345 0.9742 0.9742 1.1108 1.1108 1.0593
1.0593 0.9684 0.8717 0.8717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.77516822
-Hartree energ DENC = -2843.42793813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37988317
PAW double counting = 5743.95260920 -5682.49544025
entropy T*S EENTRO = 0.01527816
eigenvalues EBANDS = -563.24271719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40800562 eV
energy without entropy = -90.42328379 energy(sigma->0) = -90.41309834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3672518E-04 (-0.3454659E-06)
number of electron 50.0000102 magnetization
augmentation part 2.0390501 magnetization
Broyden mixing:
rms(total) = 0.47868E-03 rms(broyden)= 0.47863E-03
rms(prec ) = 0.62401E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9518
7.4992 4.2333 2.6380 2.3618 2.0569 0.9828 0.9828 1.1393 1.1393 1.1926
1.1926 1.0281 1.0281 0.9155 0.8868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.77516822
-Hartree energ DENC = -2843.41462469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37931304
PAW double counting = 5743.79255550 -5682.33538558
entropy T*S EENTRO = 0.01527628
eigenvalues EBANDS = -563.25549630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40804235 eV
energy without entropy = -90.42331862 energy(sigma->0) = -90.41313444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.4572091E-04 (-0.9003387E-06)
number of electron 50.0000102 magnetization
augmentation part 2.0391249 magnetization
Broyden mixing:
rms(total) = 0.14529E-03 rms(broyden)= 0.14486E-03
rms(prec ) = 0.19571E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9717
7.7380 4.6797 2.7613 2.6161 2.0880 1.5139 0.9828 0.9828 1.1315 1.1315
1.1245 1.1245 0.9464 0.9464 0.8901 0.8901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.77516822
-Hartree energ DENC = -2843.40208726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37895892
PAW double counting = 5743.19783224 -5681.74066360
entropy T*S EENTRO = 0.01527331
eigenvalues EBANDS = -563.26772109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40808807 eV
energy without entropy = -90.42336138 energy(sigma->0) = -90.41317917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1073213E-04 (-0.2343884E-06)
number of electron 50.0000102 magnetization
augmentation part 2.0391591 magnetization
Broyden mixing:
rms(total) = 0.16368E-03 rms(broyden)= 0.16361E-03
rms(prec ) = 0.21063E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9412
7.8208 4.7524 2.7126 2.7126 2.1049 1.7735 0.9929 0.9929 1.1198 1.1198
1.0894 1.0894 1.0159 1.0159 0.9219 0.9219 0.8438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.77516822
-Hartree energ DENC = -2843.39964533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37882048
PAW double counting = 5742.99018982 -5681.53302412
entropy T*S EENTRO = 0.01527327
eigenvalues EBANDS = -563.27003233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40809880 eV
energy without entropy = -90.42337207 energy(sigma->0) = -90.41318989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2776863E-05 (-0.5213968E-07)
number of electron 50.0000102 magnetization
augmentation part 2.0391591 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.77516822
-Hartree energ DENC = -2843.39988580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37880003
PAW double counting = 5742.98980394 -5681.53264996
entropy T*S EENTRO = 0.01527351
eigenvalues EBANDS = -563.26976271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40810158 eV
energy without entropy = -90.42337509 energy(sigma->0) = -90.41319275
--------------------------------------------------------------------------------------------------------
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 -79.6487 2 -79.7048 3 -79.6586 4 -79.6669 5 -93.1036
6 -93.0876 7 -92.9757 8 -92.8298 9 -39.6479 10 -39.6275
11 -39.6451 12 -39.6104 13 -39.6266 14 -39.6264 15 -39.7471
16 -39.7563 17 -39.8630 18 -43.8109
E-fermi : -5.7739 XC(G=0): -2.6518 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2054 2.00000
2 -24.0082 2.00000
3 -23.6628 2.00000
4 -23.3265 2.00000
5 -14.0637 2.00000
6 -13.4305 2.00000
7 -12.5775 2.00000
8 -11.5616 2.00000
9 -10.5591 2.00000
10 -9.7780 2.00000
11 -9.4432 2.00000
12 -9.3292 2.00000
13 -8.9906 2.00000
14 -8.6289 2.00000
15 -8.4556 2.00000
16 -8.2193 2.00000
17 -7.8882 2.00000
18 -7.7092 2.00000
19 -7.1034 2.00000
20 -6.9406 2.00000
21 -6.7266 2.00000
22 -6.5388 2.00000
23 -6.3435 2.00043
24 -6.1958 2.01105
25 -5.9382 1.99052
26 -0.0087 0.00000
27 0.0170 0.00000
28 0.5544 0.00000
29 0.6300 0.00000
30 0.7305 0.00000
31 1.1367 0.00000
32 1.3834 0.00000
33 1.5173 0.00000
34 1.6308 0.00000
35 1.6949 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2059 2.00000
2 -24.0088 2.00000
3 -23.6632 2.00000
4 -23.3271 2.00000
5 -14.0639 2.00000
6 -13.4307 2.00000
7 -12.5780 2.00000
8 -11.5620 2.00000
9 -10.5587 2.00000
10 -9.7779 2.00000
11 -9.4453 2.00000
12 -9.3299 2.00000
13 -8.9905 2.00000
14 -8.6295 2.00000
15 -8.4555 2.00000
16 -8.2192 2.00000
17 -7.8893 2.00000
18 -7.7097 2.00000
19 -7.1059 2.00000
20 -6.9421 2.00000
21 -6.7273 2.00000
22 -6.5397 2.00000
23 -6.3458 2.00040
24 -6.1916 2.01189
25 -5.9420 1.99944
26 0.0262 0.00000
27 0.1113 0.00000
28 0.5595 0.00000
29 0.6729 0.00000
30 0.7769 0.00000
31 0.9421 0.00000
32 1.2818 0.00000
33 1.4500 0.00000
34 1.6587 0.00000
35 1.7006 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2059 2.00000
2 -24.0088 2.00000
3 -23.6631 2.00000
4 -23.3270 2.00000
5 -14.0635 2.00000
6 -13.4305 2.00000
7 -12.5795 2.00000
8 -11.5624 2.00000
9 -10.5566 2.00000
10 -9.7781 2.00000
11 -9.4432 2.00000
12 -9.3319 2.00000
13 -8.9902 2.00000
14 -8.6281 2.00000
15 -8.4598 2.00000
16 -8.2213 2.00000
17 -7.8914 2.00000
18 -7.7091 2.00000
19 -7.1026 2.00000
20 -6.9422 2.00000
21 -6.7253 2.00000
22 -6.5420 2.00000
23 -6.3411 2.00045
24 -6.1964 2.01094
25 -5.9327 1.97683
26 -0.0162 0.00000
27 0.0449 0.00000
28 0.5111 0.00000
29 0.6662 0.00000
30 0.9510 0.00000
31 0.9777 0.00000
32 1.1207 0.00000
33 1.4955 0.00000
34 1.5712 0.00000
35 1.7137 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2059 2.00000
2 -24.0087 2.00000
3 -23.6632 2.00000
4 -23.3269 2.00000
5 -14.0640 2.00000
6 -13.4305 2.00000
7 -12.5780 2.00000
8 -11.5623 2.00000
9 -10.5589 2.00000
10 -9.7787 2.00000
11 -9.4448 2.00000
12 -9.3296 2.00000
13 -8.9900 2.00000
14 -8.6286 2.00000
15 -8.4560 2.00000
16 -8.2201 2.00000
17 -7.8892 2.00000
18 -7.7100 2.00000
19 -7.1054 2.00000
20 -6.9392 2.00000
21 -6.7268 2.00000
22 -6.5398 2.00000
23 -6.3455 2.00040
24 -6.1968 2.01087
25 -5.9393 1.99316
26 0.0310 0.00000
27 0.1165 0.00000
28 0.4833 0.00000
29 0.6929 0.00000
30 0.7678 0.00000
31 1.0071 0.00000
32 1.2372 0.00000
33 1.4328 0.00000
34 1.5943 0.00000
35 1.7116 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2059 2.00000
2 -24.0088 2.00000
3 -23.6632 2.00000
4 -23.3269 2.00000
5 -14.0635 2.00000
6 -13.4304 2.00000
7 -12.5796 2.00000
8 -11.5621 2.00000
9 -10.5559 2.00000
10 -9.7776 2.00000
11 -9.4449 2.00000
12 -9.3321 2.00000
13 -8.9897 2.00000
14 -8.6279 2.00000
15 -8.4594 2.00000
16 -8.2205 2.00000
17 -7.8919 2.00000
18 -7.7090 2.00000
19 -7.1044 2.00000
20 -6.9430 2.00000
21 -6.7252 2.00000
22 -6.5424 2.00000
23 -6.3427 2.00044
24 -6.1912 2.01197
25 -5.9359 1.98510
26 0.0124 0.00000
27 0.1105 0.00000
28 0.5886 0.00000
29 0.7201 0.00000
30 0.8407 0.00000
31 1.0308 0.00000
32 1.1995 0.00000
33 1.3016 0.00000
34 1.5407 0.00000
35 1.5684 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2058 2.00000
2 -24.0087 2.00000
3 -23.6632 2.00000
4 -23.3271 2.00000
5 -14.0636 2.00000
6 -13.4302 2.00000
7 -12.5797 2.00000
8 -11.5624 2.00000
9 -10.5561 2.00000
10 -9.7786 2.00000
11 -9.4443 2.00000
12 -9.3319 2.00000
13 -8.9892 2.00000
14 -8.6272 2.00000
15 -8.4599 2.00000
16 -8.2215 2.00000
17 -7.8919 2.00000
18 -7.7094 2.00000
19 -7.1036 2.00000
20 -6.9402 2.00000
21 -6.7248 2.00000
22 -6.5424 2.00000
23 -6.3424 2.00044
24 -6.1964 2.01093
25 -5.9325 1.97642
26 0.0548 0.00000
27 0.0897 0.00000
28 0.5015 0.00000
29 0.7084 0.00000
30 0.8212 0.00000
31 1.0320 0.00000
32 1.1502 0.00000
33 1.3612 0.00000
34 1.4941 0.00000
35 1.7383 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2057 2.00000
2 -24.0088 2.00000
3 -23.6631 2.00000
4 -23.3271 2.00000
5 -14.0640 2.00000
6 -13.4305 2.00000
7 -12.5782 2.00000
8 -11.5621 2.00000
9 -10.5582 2.00000
10 -9.7782 2.00000
11 -9.4463 2.00000
12 -9.3299 2.00000
13 -8.9895 2.00000
14 -8.6285 2.00000
15 -8.4556 2.00000
16 -8.2194 2.00000
17 -7.8898 2.00000
18 -7.7099 2.00000
19 -7.1071 2.00000
20 -6.9400 2.00000
21 -6.7264 2.00000
22 -6.5402 2.00000
23 -6.3471 2.00039
24 -6.1916 2.01189
25 -5.9422 1.99982
26 0.0398 0.00000
27 0.2019 0.00000
28 0.6087 0.00000
29 0.6820 0.00000
30 0.8263 0.00000
31 0.9743 0.00000
32 1.2055 0.00000
33 1.2967 0.00000
34 1.4387 0.00000
35 1.5849 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2054 2.00000
2 -24.0084 2.00000
3 -23.6628 2.00000
4 -23.3266 2.00000
5 -14.0634 2.00000
6 -13.4300 2.00000
7 -12.5795 2.00000
8 -11.5619 2.00000
9 -10.5552 2.00000
10 -9.7777 2.00000
11 -9.4456 2.00000
12 -9.3318 2.00000
13 -8.9882 2.00000
14 -8.6266 2.00000
15 -8.4590 2.00000
16 -8.2204 2.00000
17 -7.8920 2.00000
18 -7.7087 2.00000
19 -7.1050 2.00000
20 -6.9403 2.00000
21 -6.7239 2.00000
22 -6.5425 2.00000
23 -6.3434 2.00043
24 -6.1907 2.01207
25 -5.9354 1.98370
26 0.0657 0.00000
27 0.1574 0.00000
28 0.5853 0.00000
29 0.6508 0.00000
30 0.9396 0.00000
31 1.1076 0.00000
32 1.1684 0.00000
33 1.3070 0.00000
34 1.5010 0.00000
35 1.5607 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
13.672 -16.752 -0.046 -0.021 0.004 0.058 0.026 -0.006
-16.752 20.555 0.058 0.027 -0.006 -0.074 -0.033 0.007
-0.046 0.058 -10.242 0.011 -0.036 12.651 -0.015 0.048
-0.021 0.027 0.011 -10.243 0.060 -0.015 12.652 -0.081
0.004 -0.006 -0.036 0.060 -10.338 0.048 -0.081 12.778
0.058 -0.074 12.651 -0.015 0.048 -15.545 0.020 -0.065
0.026 -0.033 -0.015 12.652 -0.081 0.020 -15.546 0.109
-0.006 0.007 0.048 -0.081 12.778 -0.065 0.109 -15.716
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.161 0.072 -0.015 0.065 0.029 -0.006
0.572 0.140 0.149 0.068 -0.014 0.030 0.013 -0.003
0.161 0.149 2.271 -0.022 0.072 0.282 -0.015 0.050
0.072 0.068 -0.022 2.287 -0.120 -0.015 0.285 -0.083
-0.015 -0.014 0.072 -0.120 2.460 0.050 -0.083 0.412
0.065 0.030 0.282 -0.015 0.050 0.039 -0.004 0.014
0.029 0.013 -0.015 0.285 -0.083 -0.004 0.041 -0.023
-0.006 -0.003 0.050 -0.083 0.412 0.014 -0.023 0.077
------------------------ 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 6.33252 988.17640 -120.73582 -60.36767 -31.91401 -581.93560
Hartree 739.16713 1406.94666 697.29983 -60.54753 -15.86174 -424.73153
E(xc) -204.15059 -203.47160 -204.45644 0.06905 -0.00228 -0.28765
Local -1322.37245 -2947.56629 -1173.54155 128.63621 46.12442 995.83342
n-local 17.45865 16.73237 16.02617 0.66932 -0.68169 -0.26729
augment 6.97973 6.41514 8.28744 -0.62956 0.16146 0.39095
Kinetic 745.72733 722.27647 766.91337 -8.11197 1.80665 10.85243
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3246223 -2.9578127 -2.6739390 -0.2821519 -0.3671876 -0.1452663
in kB -5.3266345 -4.7389405 -4.2841244 -0.4520573 -0.5882997 -0.2327424
external PRESSURE = -4.7832331 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
-----------------------------------------------------------------------------------------------
-.322E+02 0.185E+03 0.614E+02 0.340E+02 -.204E+03 -.699E+02 -.183E+01 0.188E+02 0.851E+01 0.690E-04 -.304E-03 0.311E-03
-.584E+02 -.432E+02 0.135E+03 0.534E+02 0.391E+02 -.149E+03 0.504E+01 0.423E+01 0.142E+02 0.359E-03 0.301E-03 0.567E-03
0.137E+02 0.477E+02 -.126E+03 -.143E-01 -.483E+02 0.134E+03 -.136E+02 0.618E+00 -.760E+01 -.239E-03 -.323E-03 0.197E-03
0.110E+03 -.157E+03 0.268E+02 -.142E+03 0.162E+03 -.468E+02 0.324E+02 -.383E+01 0.199E+02 -.156E-03 0.483E-03 0.255E-03
0.116E+03 0.132E+03 -.156E+01 -.119E+03 -.134E+03 0.131E+01 0.276E+01 0.210E+01 0.254E+00 -.288E-03 -.330E-03 0.202E-03
-.162E+03 0.641E+02 0.191E+02 0.166E+03 -.650E+02 -.184E+02 -.354E+01 0.852E+00 -.650E+00 0.505E-03 -.743E-03 0.413E-03
0.795E+02 -.247E+02 -.147E+03 -.810E+02 0.262E+02 0.150E+03 0.145E+01 -.183E+01 -.273E+01 -.141E-03 0.316E-03 0.129E-03
-.211E+02 -.145E+03 0.440E+02 0.204E+02 0.148E+03 -.442E+02 0.773E+00 -.333E+01 0.201E+00 -.123E-03 0.109E-02 0.997E-04
0.118E+02 0.427E+02 -.253E+02 -.120E+02 -.453E+02 0.271E+02 0.182E+00 0.263E+01 -.178E+01 -.443E-04 -.526E-04 0.244E-04
0.442E+02 0.126E+02 0.284E+02 -.467E+02 -.124E+02 -.305E+02 0.243E+01 -.218E+00 0.201E+01 -.280E-04 -.482E-04 0.656E-04
-.336E+02 0.270E+02 0.329E+02 0.352E+02 -.286E+02 -.352E+02 -.158E+01 0.162E+01 0.228E+01 0.496E-04 -.907E-04 0.810E-05
-.420E+02 0.131E+01 -.317E+02 0.438E+02 -.791E+00 0.343E+02 -.177E+01 -.508E+00 -.255E+01 0.520E-04 -.444E-04 0.484E-04
0.478E+02 0.357E+01 -.210E+02 -.510E+02 -.411E+01 0.215E+02 0.311E+01 0.557E+00 -.523E+00 -.203E-04 0.246E-05 0.285E-04
-.129E+02 -.124E+02 -.467E+02 0.145E+02 0.131E+02 0.494E+02 -.161E+01 -.661E+00 -.263E+01 -.398E-05 0.341E-04 0.341E-04
0.300E+02 -.233E+02 0.231E+02 -.331E+02 0.240E+02 -.238E+02 0.305E+01 -.666E+00 0.609E+00 0.273E-04 0.108E-03 0.175E-04
-.247E+02 -.266E+02 0.288E+02 0.265E+02 0.279E+02 -.309E+02 -.188E+01 -.136E+01 0.210E+01 -.254E-04 0.977E-04 0.176E-05
-.215E+02 -.290E+02 -.244E+02 0.222E+02 0.300E+02 0.271E+02 -.764E+00 -.104E+01 -.270E+01 -.365E-04 0.884E-04 0.472E-05
-.633E+02 -.688E+02 -.464E+01 0.692E+02 0.729E+02 0.440E+01 -.644E+01 -.450E+01 0.215E+00 -.112E-03 -.125E-05 0.353E-04
-----------------------------------------------------------------------------------------------
-.182E+02 -.134E+02 -.291E+02 0.284E-13 -.114E-12 -.115E-13 0.181E+02 0.134E+02 0.291E+02 -.155E-03 0.584E-03 0.244E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67725 2.41794 4.73255 -0.003308 -0.003265 -0.016134
5.51643 4.75398 3.66972 0.004315 0.051700 -0.034735
3.31462 3.79764 6.59208 0.001095 0.058287 0.040915
2.68289 6.43859 6.20170 0.561843 0.552005 -0.129550
3.28312 2.49232 5.59871 -0.024556 -0.001762 0.006536
5.98306 3.31754 4.30147 0.008953 -0.005544 0.020204
2.63215 5.15477 7.22921 -0.023541 -0.247991 0.136609
5.30706 6.38422 3.73352 0.073491 -0.041766 -0.001633
3.19775 1.26040 6.42764 0.006997 -0.006542 -0.006108
2.13364 2.59640 4.65689 0.001398 -0.003061 -0.003777
6.71304 2.56541 3.25032 -0.008078 -0.019499 0.007518
6.82443 3.56292 5.50652 0.025429 0.009113 0.003602
1.19091 4.89097 7.47151 -0.014128 0.025453 0.009484
3.39419 5.46910 8.46746 0.000976 -0.028167 0.052269
3.88672 6.70491 3.44165 -0.041139 0.034757 -0.043464
6.20342 7.03274 2.73550 0.005876 0.012378 -0.001771
5.65575 6.90247 5.09893 -0.024667 -0.010335 -0.010084
3.50443 6.98286 6.19519 -0.550956 -0.375759 -0.029881
-----------------------------------------------------------------------------------
total drift: -0.009103 0.012999 0.008482
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4081015775 eV
energy without entropy= -90.4233750889 energy(sigma->0) = -90.41319275
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.972 0.005 4.214
2 1.232 2.980 0.005 4.217
3 1.234 2.977 0.004 4.216
4 1.246 2.939 0.010 4.195
5 0.671 0.957 0.307 1.936
6 0.671 0.958 0.309 1.939
7 0.674 0.965 0.304 1.943
8 0.687 0.978 0.205 1.871
9 0.152 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 0.153
13 0.152 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 0.151
17 0.151 0.001 0.000 0.151
18 0.149 0.005 0.000 0.155
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.584
User time (sec): 159.749
System time (sec): 0.836
Elapsed time (sec): 160.772
Maximum memory used (kb): 895888.
Average memory used (kb): N/A
Minor page faults: 157492
Major page faults: 0
Voluntary context switches: 3424