iterations/neb0_image03_iter162_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 04:02:46
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 0.460 0.259 0.493- 6 1.63 5 1.64
2 0.527 0.492 0.374- 6 1.64 8 1.65
3 0.309 0.351 0.699- 7 1.64 5 1.65
4 0.324 0.607 0.614- 18 0.97 7 1.65
5 0.325 0.234 0.583- 10 1.48 9 1.48 1 1.64 3 1.65
6 0.582 0.349 0.433- 11 1.49 12 1.50 1 1.63 2 1.64
7 0.263 0.505 0.729- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.557 0.654 0.366- 17 1.49 16 1.50 15 1.50 2 1.65
9 0.338 0.102 0.648- 5 1.48
10 0.208 0.240 0.492- 5 1.48
11 0.641 0.273 0.319- 6 1.49
12 0.684 0.374 0.539- 6 1.50
13 0.114 0.517 0.726- 7 1.50
14 0.321 0.539 0.862- 7 1.49
15 0.428 0.722 0.329- 8 1.50
16 0.659 0.681 0.260- 8 1.50
17 0.608 0.709 0.495- 8 1.49
18 0.262 0.665 0.569- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.459831320 0.258831940 0.493217900
0.527192400 0.492073200 0.374422230
0.309260490 0.350575500 0.699300050
0.324361530 0.606724130 0.614093390
0.324774300 0.234458160 0.582563180
0.581656690 0.348965650 0.432587270
0.263471060 0.504775440 0.729236200
0.556674140 0.654497270 0.366082150
0.337652870 0.102239500 0.648380480
0.207590480 0.239794820 0.492051440
0.640963360 0.272728620 0.319058800
0.684009470 0.374297610 0.538939740
0.114286050 0.517082130 0.725824250
0.321420090 0.538901180 0.862047810
0.428181180 0.722158530 0.328699260
0.659391050 0.680582040 0.260151280
0.607696490 0.708731230 0.495221400
0.261673200 0.665101100 0.569180980
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)
0.45983132 0.25883194 0.49321790
0.52719240 0.49207320 0.37442223
0.30926049 0.35057550 0.69930005
0.32436153 0.60672413 0.61409339
0.32477430 0.23445816 0.58256318
0.58165669 0.34896565 0.43258727
0.26347106 0.50477544 0.72923620
0.55667414 0.65449727 0.36608215
0.33765287 0.10223950 0.64838048
0.20759048 0.23979482 0.49205144
0.64096336 0.27272862 0.31905880
0.68400947 0.37429761 0.53893974
0.11428605 0.51708213 0.72582425
0.32142009 0.53890118 0.86204781
0.42818118 0.72215853 0.32869926
0.65939105 0.68058204 0.26015128
0.60769649 0.70873123 0.49522140
0.26167320 0.66510110 0.56918098
position of ions in cartesian coordinates (Angst):
4.59831320 2.58831940 4.93217900
5.27192400 4.92073200 3.74422230
3.09260490 3.50575500 6.99300050
3.24361530 6.06724130 6.14093390
3.24774300 2.34458160 5.82563180
5.81656690 3.48965650 4.32587270
2.63471060 5.04775440 7.29236200
5.56674140 6.54497270 3.66082150
3.37652870 1.02239500 6.48380480
2.07590480 2.39794820 4.92051440
6.40963360 2.72728620 3.19058800
6.84009470 3.74297610 5.38939740
1.14286050 5.17082130 7.25824250
3.21420090 5.38901180 8.62047810
4.28181180 7.22158530 3.28699260
6.59391050 6.80582040 2.60151280
6.07696490 7.08731230 4.95221400
2.61673200 6.65101100 5.69180980
--------------------------------------------------------------------------------------------------------
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 1344
Maximum index for augmentation-charges 4068 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3647202E+03 (-0.1432329E+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 = 892.01642348
-Hartree energ DENC = -2686.41030627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83146567
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00592754
eigenvalues EBANDS = -273.43627607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.72019727 eV
energy without entropy = 364.72612481 energy(sigma->0) = 364.72217311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3644747E+03 (-0.3541332E+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 = 892.01642348
-Hartree energ DENC = -2686.41030627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83146567
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00366985
eigenvalues EBANDS = -637.92053387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.24553685 eV
energy without entropy = 0.24186700 energy(sigma->0) = 0.24431357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9640320E+02 (-0.9610403E+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 = 892.01642348
-Hartree energ DENC = -2686.41030627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83146567
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02665877
eigenvalues EBANDS = -734.34671784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.15765820 eV
energy without entropy = -96.18431696 energy(sigma->0) = -96.16654445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4085616E+01 (-0.4075594E+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 = 892.01642348
-Hartree energ DENC = -2686.41030627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83146567
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02949497
eigenvalues EBANDS = -738.43516977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24327392 eV
energy without entropy = -100.27276890 energy(sigma->0) = -100.25310558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8000067E-01 (-0.7996457E-01)
number of electron 50.0000107 magnetization
augmentation part 2.6735024 magnetization
Broyden mixing:
rms(total) = 0.22230E+01 rms(broyden)= 0.22220E+01
rms(prec ) = 0.27345E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.01642348
-Hartree energ DENC = -2686.41030627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83146567
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02928238
eigenvalues EBANDS = -738.51495784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32327459 eV
energy without entropy = -100.35255697 energy(sigma->0) = -100.33303538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8622850E+01 (-0.3092769E+01)
number of electron 50.0000093 magnetization
augmentation part 2.1123566 magnetization
Broyden mixing:
rms(total) = 0.11676E+01 rms(broyden)= 0.11672E+01
rms(prec ) = 0.13029E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1700
1.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.01642348
-Hartree energ DENC = -2789.85351645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57464302
PAW double counting = 3105.51230672 -3043.92637717
entropy T*S EENTRO = 0.02949000
eigenvalues EBANDS = -631.68854559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70042480 eV
energy without entropy = -91.72991480 energy(sigma->0) = -91.71025480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8370347E+00 (-0.1826504E+00)
number of electron 50.0000091 magnetization
augmentation part 2.0250625 magnetization
Broyden mixing:
rms(total) = 0.48299E+00 rms(broyden)= 0.48292E+00
rms(prec ) = 0.59192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
1.1380 1.3892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.01642348
-Hartree energ DENC = -2816.74745920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68435838
PAW double counting = 4731.29007835 -4669.81709842
entropy T*S EENTRO = 0.02794646
eigenvalues EBANDS = -605.95279040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86339013 eV
energy without entropy = -90.89133659 energy(sigma->0) = -90.87270562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3964673E+00 (-0.5468584E-01)
number of electron 50.0000091 magnetization
augmentation part 2.0473461 magnetization
Broyden mixing:
rms(total) = 0.16780E+00 rms(broyden)= 0.16778E+00
rms(prec ) = 0.23292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
2.1889 1.1035 1.1035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.01642348
-Hartree energ DENC = -2832.21529378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92992690
PAW double counting = 5446.20733005 -5384.73909443
entropy T*S EENTRO = 0.02668583
eigenvalues EBANDS = -591.32805210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46692285 eV
energy without entropy = -90.49360868 energy(sigma->0) = -90.47581813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9625877E-01 (-0.1375100E-01)
number of electron 50.0000091 magnetization
augmentation part 2.0513242 magnetization
Broyden mixing:
rms(total) = 0.43256E-01 rms(broyden)= 0.43233E-01
rms(prec ) = 0.90314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4968
2.3673 1.1154 1.1154 1.3890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.01642348
-Hartree energ DENC = -2848.49402228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95976385
PAW double counting = 5747.35679983 -5685.94390426
entropy T*S EENTRO = 0.02637375
eigenvalues EBANDS = -575.92724966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37066408 eV
energy without entropy = -90.39703783 energy(sigma->0) = -90.37945533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8015634E-02 (-0.4513892E-02)
number of electron 50.0000090 magnetization
augmentation part 2.0407392 magnetization
Broyden mixing:
rms(total) = 0.33020E-01 rms(broyden)= 0.33006E-01
rms(prec ) = 0.58874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6077
2.3735 2.3735 0.9549 1.1684 1.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.01642348
-Hartree energ DENC = -2857.23391004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32522911
PAW double counting = 5782.78195997 -5721.38416054
entropy T*S EENTRO = 0.02647389
eigenvalues EBANDS = -567.52981551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36264845 eV
energy without entropy = -90.38912233 energy(sigma->0) = -90.37147308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.5338894E-02 (-0.1206338E-02)
number of electron 50.0000090 magnetization
augmentation part 2.0472750 magnetization
Broyden mixing:
rms(total) = 0.16268E-01 rms(broyden)= 0.16254E-01
rms(prec ) = 0.34190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5311
2.4831 2.4831 1.1680 1.1680 0.8987 0.9857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.01642348
-Hartree energ DENC = -2858.89834291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26123093
PAW double counting = 5713.21100837 -5651.76684128
entropy T*S EENTRO = 0.02656560
eigenvalues EBANDS = -565.85318274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36798734 eV
energy without entropy = -90.39455294 energy(sigma->0) = -90.37684254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1505719E-02 (-0.3270708E-03)
number of electron 50.0000090 magnetization
augmentation part 2.0469907 magnetization
Broyden mixing:
rms(total) = 0.13901E-01 rms(broyden)= 0.13899E-01
rms(prec ) = 0.25603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5045
2.7835 2.5028 0.9147 1.1437 1.1437 1.0218 1.0218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.01642348
-Hartree energ DENC = -2861.10670861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33936677
PAW double counting = 5722.92861006 -5661.48335624
entropy T*S EENTRO = 0.02652879
eigenvalues EBANDS = -563.72550850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36949306 eV
energy without entropy = -90.39602185 energy(sigma->0) = -90.37833599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3177265E-02 (-0.2915204E-03)
number of electron 50.0000090 magnetization
augmentation part 2.0437814 magnetization
Broyden mixing:
rms(total) = 0.69953E-02 rms(broyden)= 0.69872E-02
rms(prec ) = 0.15588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6438
3.4391 2.3383 2.3383 1.1425 1.1425 0.9524 0.8988 0.8988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.01642348
-Hartree energ DENC = -2862.74115809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38263743
PAW double counting = 5727.44798575 -5666.00273622
entropy T*S EENTRO = 0.02649675
eigenvalues EBANDS = -562.13747062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37267033 eV
energy without entropy = -90.39916707 energy(sigma->0) = -90.38150258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.4369078E-02 (-0.1201229E-03)
number of electron 50.0000090 magnetization
augmentation part 2.0437602 magnetization
Broyden mixing:
rms(total) = 0.60503E-02 rms(broyden)= 0.60490E-02
rms(prec ) = 0.96602E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6956
4.3033 2.4505 2.4505 1.1864 1.1864 0.9838 0.8624 0.9184 0.9184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.01642348
-Hartree energ DENC = -2864.09068303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40158014
PAW double counting = 5726.83237824 -5665.38047294
entropy T*S EENTRO = 0.02648229
eigenvalues EBANDS = -560.81789878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37703940 eV
energy without entropy = -90.40352169 energy(sigma->0) = -90.38586683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1886114E-02 (-0.2866136E-04)
number of electron 50.0000090 magnetization
augmentation part 2.0436441 magnetization
Broyden mixing:
rms(total) = 0.31938E-02 rms(broyden)= 0.31932E-02
rms(prec ) = 0.57799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7945
5.3996 2.6321 2.3595 1.4283 1.1195 1.1195 0.9611 0.9611 0.9820 0.9820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.01642348
-Hartree energ DENC = -2864.40852227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40157712
PAW double counting = 5723.11947652 -5661.66894912
entropy T*S EENTRO = 0.02648729
eigenvalues EBANDS = -560.50056973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37892552 eV
energy without entropy = -90.40541281 energy(sigma->0) = -90.38775461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1889306E-02 (-0.5268447E-04)
number of electron 50.0000090 magnetization
augmentation part 2.0447796 magnetization
Broyden mixing:
rms(total) = 0.32151E-02 rms(broyden)= 0.32119E-02
rms(prec ) = 0.46385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7840
5.7822 2.7793 2.3223 1.4676 1.0606 1.0606 0.9558 1.1060 1.1060 0.9920
0.9920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.01642348
-Hartree energ DENC = -2864.32818531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38574704
PAW double counting = 5718.15601339 -5656.70454161
entropy T*S EENTRO = 0.02651552
eigenvalues EBANDS = -560.56793853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38081482 eV
energy without entropy = -90.40733034 energy(sigma->0) = -90.38965333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.6651644E-03 (-0.1324251E-04)
number of electron 50.0000090 magnetization
augmentation part 2.0443873 magnetization
Broyden mixing:
rms(total) = 0.13833E-02 rms(broyden)= 0.13825E-02
rms(prec ) = 0.22553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7888
6.1784 2.8872 2.1425 2.1425 1.0784 1.0784 1.1782 1.1782 0.9675 0.8715
0.8815 0.8815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.01642348
-Hartree energ DENC = -2864.35690156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38523486
PAW double counting = 5720.52914848 -5659.07823224
entropy T*S EENTRO = 0.02651113
eigenvalues EBANDS = -560.53881534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38147999 eV
energy without entropy = -90.40799112 energy(sigma->0) = -90.39031703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.4396440E-03 (-0.7204907E-05)
number of electron 50.0000090 magnetization
augmentation part 2.0445365 magnetization
Broyden mixing:
rms(total) = 0.98651E-03 rms(broyden)= 0.98578E-03
rms(prec ) = 0.15383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8561
6.7007 3.4081 2.5636 2.1485 1.0483 1.0483 1.2397 1.1266 1.1266 0.9342
0.9342 0.9251 0.9251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.01642348
-Hartree energ DENC = -2864.31297556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38129792
PAW double counting = 5720.47884495 -5659.02758603
entropy T*S EENTRO = 0.02650536
eigenvalues EBANDS = -560.57958094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38191963 eV
energy without entropy = -90.40842499 energy(sigma->0) = -90.39075475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 591
total energy-change (2. order) :-0.2716328E-03 (-0.3397760E-05)
number of electron 50.0000090 magnetization
augmentation part 2.0443979 magnetization
Broyden mixing:
rms(total) = 0.43779E-03 rms(broyden)= 0.43730E-03
rms(prec ) = 0.68735E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9074
7.1368 3.9664 2.6003 2.2580 1.6440 1.0577 1.0577 1.1579 1.1579 0.9278
0.9278 1.0166 0.8977 0.8977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.01642348
-Hartree energ DENC = -2864.37416699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38444443
PAW double counting = 5722.91674761 -5661.46625644
entropy T*S EENTRO = 0.02650561
eigenvalues EBANDS = -560.52104016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38219126 eV
energy without entropy = -90.40869687 energy(sigma->0) = -90.39102647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1066355E-03 (-0.8298390E-06)
number of electron 50.0000090 magnetization
augmentation part 2.0443431 magnetization
Broyden mixing:
rms(total) = 0.24698E-03 rms(broyden)= 0.24691E-03
rms(prec ) = 0.38648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9866
7.5676 4.5120 2.7783 2.3778 2.1211 1.0676 1.0676 1.3349 0.9395 0.9395
1.1077 1.1077 0.9720 0.9720 0.9333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.01642348
-Hartree energ DENC = -2864.36418917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38394689
PAW double counting = 5722.88781258 -5661.43730245
entropy T*S EENTRO = 0.02650738
eigenvalues EBANDS = -560.53064781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38229790 eV
energy without entropy = -90.40880528 energy(sigma->0) = -90.39113369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.6404479E-04 (-0.1005476E-05)
number of electron 50.0000090 magnetization
augmentation part 2.0443302 magnetization
Broyden mixing:
rms(total) = 0.15942E-03 rms(broyden)= 0.15930E-03
rms(prec ) = 0.21227E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9773
7.7634 4.7137 2.6789 2.6789 2.0437 1.7095 1.0594 1.0594 1.1444 1.1444
0.9416 0.9416 0.9298 0.9298 0.9494 0.9494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.01642348
-Hartree energ DENC = -2864.35159124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38366441
PAW double counting = 5722.50146845 -5661.05084159
entropy T*S EENTRO = 0.02650733
eigenvalues EBANDS = -560.54314398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38236194 eV
energy without entropy = -90.40886928 energy(sigma->0) = -90.39119772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1096081E-04 (-0.1803582E-06)
number of electron 50.0000090 magnetization
augmentation part 2.0443718 magnetization
Broyden mixing:
rms(total) = 0.12242E-03 rms(broyden)= 0.12237E-03
rms(prec ) = 0.16679E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9708
7.7269 4.9004 2.7871 2.6675 1.8790 1.7045 1.7045 1.0701 1.0701 0.9386
0.9386 1.1345 1.1345 1.0179 1.0179 0.9055 0.9055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.01642348
-Hartree energ DENC = -2864.34378837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38322782
PAW double counting = 5722.11233007 -5660.66159811
entropy T*S EENTRO = 0.02650704
eigenvalues EBANDS = -560.55062603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38237291 eV
energy without entropy = -90.40887994 energy(sigma->0) = -90.39120858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3086479E-05 (-0.8348392E-07)
number of electron 50.0000090 magnetization
augmentation part 2.0443718 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.01642348
-Hartree energ DENC = -2864.34713298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38335483
PAW double counting = 5722.08691913 -5660.63621627
entropy T*S EENTRO = 0.02650694
eigenvalues EBANDS = -560.54738233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38237599 eV
energy without entropy = -90.40888293 energy(sigma->0) = -90.39121164
--------------------------------------------------------------------------------------------------------
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 -79.7320 2 -79.5949 3 -79.5862 4 -79.5952 5 -93.1437
6 -93.0729 7 -92.8959 8 -92.6784 9 -39.7547 10 -39.7215
11 -39.5532 12 -39.6149 13 -39.4461 14 -39.4173 15 -39.6168
16 -39.5539 17 -39.6127 18 -44.0207
E-fermi : -5.7728 XC(G=0): -2.6642 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2096 2.00000
2 -23.9906 2.00000
3 -23.6059 2.00000
4 -23.3210 2.00000
5 -14.0808 2.00000
6 -13.2740 2.00000
7 -12.5144 2.00000
8 -11.4854 2.00000
9 -10.4576 2.00000
10 -9.9045 2.00000
11 -9.4288 2.00000
12 -9.2019 2.00000
13 -8.9771 2.00000
14 -8.7647 2.00000
15 -8.2165 2.00000
16 -8.0803 2.00000
17 -7.8394 2.00000
18 -7.4691 2.00000
19 -7.2064 2.00000
20 -6.9339 2.00000
21 -6.6769 2.00000
22 -6.3954 2.00010
23 -6.2919 2.00150
24 -6.0211 2.07083
25 -5.9120 1.91704
26 -0.0604 0.00000
27 0.1930 0.00000
28 0.5581 0.00000
29 0.6237 0.00000
30 0.7905 0.00000
31 1.1507 0.00000
32 1.4419 0.00000
33 1.5012 0.00000
34 1.6523 0.00000
35 1.6697 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2101 2.00000
2 -23.9911 2.00000
3 -23.6064 2.00000
4 -23.3214 2.00000
5 -14.0810 2.00000
6 -13.2744 2.00000
7 -12.5148 2.00000
8 -11.4859 2.00000
9 -10.4565 2.00000
10 -9.9057 2.00000
11 -9.4307 2.00000
12 -9.2018 2.00000
13 -8.9762 2.00000
14 -8.7655 2.00000
15 -8.2172 2.00000
16 -8.0807 2.00000
17 -7.8401 2.00000
18 -7.4691 2.00000
19 -7.2081 2.00000
20 -6.9356 2.00000
21 -6.6776 2.00000
22 -6.3964 2.00009
23 -6.2931 2.00145
24 -6.0160 2.07089
25 -5.9192 1.94100
26 0.0879 0.00000
27 0.2612 0.00000
28 0.5021 0.00000
29 0.6073 0.00000
30 0.7402 0.00000
31 0.9672 0.00000
32 1.2853 0.00000
33 1.4435 0.00000
34 1.6594 0.00000
35 1.7359 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2102 2.00000
2 -23.9911 2.00000
3 -23.6064 2.00000
4 -23.3214 2.00000
5 -14.0806 2.00000
6 -13.2743 2.00000
7 -12.5160 2.00000
8 -11.4862 2.00000
9 -10.4544 2.00000
10 -9.9059 2.00000
11 -9.4315 2.00000
12 -9.2048 2.00000
13 -8.9758 2.00000
14 -8.7620 2.00000
15 -8.2174 2.00000
16 -8.0830 2.00000
17 -7.8413 2.00000
18 -7.4705 2.00000
19 -7.2061 2.00000
20 -6.9380 2.00000
21 -6.6763 2.00000
22 -6.3964 2.00010
23 -6.2881 2.00163
24 -6.0218 2.07079
25 -5.9115 1.91515
26 -0.0145 0.00000
27 0.2380 0.00000
28 0.4834 0.00000
29 0.6641 0.00000
30 0.9374 0.00000
31 1.0356 0.00000
32 1.1242 0.00000
33 1.5755 0.00000
34 1.6339 0.00000
35 1.6905 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2103 2.00000
2 -23.9911 2.00000
3 -23.6064 2.00000
4 -23.3214 2.00000
5 -14.0811 2.00000
6 -13.2741 2.00000
7 -12.5150 2.00000
8 -11.4860 2.00000
9 -10.4576 2.00000
10 -9.9050 2.00000
11 -9.4296 2.00000
12 -9.2030 2.00000
13 -8.9759 2.00000
14 -8.7667 2.00000
15 -8.2146 2.00000
16 -8.0828 2.00000
17 -7.8398 2.00000
18 -7.4695 2.00000
19 -7.2090 2.00000
20 -6.9342 2.00000
21 -6.6760 2.00000
22 -6.3961 2.00010
23 -6.2929 2.00146
24 -6.0224 2.07075
25 -5.9127 1.91945
26 -0.0023 0.00000
27 0.2138 0.00000
28 0.5104 0.00000
29 0.6894 0.00000
30 0.7470 0.00000
31 1.1233 0.00000
32 1.2611 0.00000
33 1.5147 0.00000
34 1.5327 0.00000
35 1.7384 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2101 2.00000
2 -23.9910 2.00000
3 -23.6063 2.00000
4 -23.3215 2.00000
5 -14.0806 2.00000
6 -13.2742 2.00000
7 -12.5159 2.00000
8 -11.4864 2.00000
9 -10.4530 2.00000
10 -9.9065 2.00000
11 -9.4330 2.00000
12 -9.2042 2.00000
13 -8.9744 2.00000
14 -8.7623 2.00000
15 -8.2176 2.00000
16 -8.0830 2.00000
17 -7.8415 2.00000
18 -7.4700 2.00000
19 -7.2069 2.00000
20 -6.9388 2.00000
21 -6.6761 2.00000
22 -6.3965 2.00009
23 -6.2884 2.00162
24 -6.0161 2.07089
25 -5.9178 1.93659
26 0.1174 0.00000
27 0.2813 0.00000
28 0.5245 0.00000
29 0.6240 0.00000
30 0.8092 0.00000
31 1.0122 0.00000
32 1.2044 0.00000
33 1.3439 0.00000
34 1.4555 0.00000
35 1.6791 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2101 2.00000
2 -23.9910 2.00000
3 -23.6065 2.00000
4 -23.3215 2.00000
5 -14.0807 2.00000
6 -13.2740 2.00000
7 -12.5161 2.00000
8 -11.4863 2.00000
9 -10.4540 2.00000
10 -9.9059 2.00000
11 -9.4319 2.00000
12 -9.2055 2.00000
13 -8.9738 2.00000
14 -8.7634 2.00000
15 -8.2149 2.00000
16 -8.0851 2.00000
17 -7.8411 2.00000
18 -7.4704 2.00000
19 -7.2079 2.00000
20 -6.9374 2.00000
21 -6.6748 2.00000
22 -6.3965 2.00009
23 -6.2883 2.00163
24 -6.0225 2.07075
25 -5.9114 1.91482
26 0.0030 0.00000
27 0.2501 0.00000
28 0.5494 0.00000
29 0.6760 0.00000
30 0.8623 0.00000
31 1.0537 0.00000
32 1.2609 0.00000
33 1.3756 0.00000
34 1.5530 0.00000
35 1.6302 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2101 2.00000
2 -23.9911 2.00000
3 -23.6063 2.00000
4 -23.3214 2.00000
5 -14.0811 2.00000
6 -13.2741 2.00000
7 -12.5151 2.00000
8 -11.4860 2.00000
9 -10.4562 2.00000
10 -9.9057 2.00000
11 -9.4310 2.00000
12 -9.2024 2.00000
13 -8.9745 2.00000
14 -8.7668 2.00000
15 -8.2147 2.00000
16 -8.0829 2.00000
17 -7.8398 2.00000
18 -7.4688 2.00000
19 -7.2098 2.00000
20 -6.9350 2.00000
21 -6.6763 2.00000
22 -6.3965 2.00009
23 -6.2932 2.00145
24 -6.0163 2.07090
25 -5.9193 1.94132
26 0.0942 0.00000
27 0.2848 0.00000
28 0.5540 0.00000
29 0.6361 0.00000
30 0.7926 0.00000
31 1.0185 0.00000
32 1.2449 0.00000
33 1.3908 0.00000
34 1.4786 0.00000
35 1.6662 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2097 2.00000
2 -23.9906 2.00000
3 -23.6060 2.00000
4 -23.3210 2.00000
5 -14.0806 2.00000
6 -13.2737 2.00000
7 -12.5159 2.00000
8 -11.4860 2.00000
9 -10.4524 2.00000
10 -9.9063 2.00000
11 -9.4330 2.00000
12 -9.2044 2.00000
13 -8.9723 2.00000
14 -8.7632 2.00000
15 -8.2145 2.00000
16 -8.0847 2.00000
17 -7.8409 2.00000
18 -7.4690 2.00000
19 -7.2083 2.00000
20 -6.9378 2.00000
21 -6.6742 2.00000
22 -6.3962 2.00010
23 -6.2880 2.00164
24 -6.0161 2.07089
25 -5.9172 1.93478
26 0.1176 0.00000
27 0.2910 0.00000
28 0.5390 0.00000
29 0.6482 0.00000
30 0.8961 0.00000
31 1.0976 0.00000
32 1.2287 0.00000
33 1.3535 0.00000
34 1.3961 0.00000
35 1.6856 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
13.689 -16.773 -0.033 -0.014 0.006 0.041 0.017 -0.007
-16.773 20.582 0.042 0.017 -0.007 -0.053 -0.022 0.009
-0.033 0.042 -10.259 0.027 -0.050 12.673 -0.036 0.066
-0.014 0.017 0.027 -10.266 0.067 -0.036 12.683 -0.089
0.006 -0.007 -0.050 0.067 -10.341 0.066 -0.089 12.784
0.041 -0.053 12.673 -0.036 0.066 -15.575 0.048 -0.089
0.017 -0.022 -0.036 12.683 -0.089 0.048 -15.589 0.120
-0.007 0.009 0.066 -0.089 12.784 -0.089 0.120 -15.724
total augmentation occupancy for first ion, spin component: 1
3.029 0.583 0.114 0.047 -0.019 0.046 0.019 -0.008
0.583 0.140 0.105 0.044 -0.019 0.020 0.009 -0.003
0.114 0.105 2.286 -0.053 0.099 0.287 -0.036 0.068
0.047 0.044 -0.053 2.308 -0.139 -0.036 0.298 -0.092
-0.019 -0.019 0.099 -0.139 2.453 0.067 -0.092 0.399
0.046 0.020 0.287 -0.036 0.067 0.041 -0.010 0.019
0.019 0.009 -0.036 0.298 -0.092 -0.010 0.045 -0.026
-0.008 -0.003 0.068 -0.092 0.399 0.019 -0.026 0.074
------------------------ 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 -87.56100 956.52709 23.04828 17.08148 -158.32410 -623.81331
Hartree 673.98783 1387.38196 802.98730 10.64897 -77.58768 -461.56716
E(xc) -204.20791 -203.51524 -204.34592 -0.03920 -0.24668 -0.28363
Local -1169.42519 -2896.87039 -1415.63198 -33.22217 222.24116 1078.40357
n-local 15.58399 16.87662 16.59197 -0.32062 -0.54045 0.78409
augment 7.60066 6.45723 7.77181 0.46695 0.75203 0.00323
Kinetic 753.40498 722.58961 758.97536 5.29899 13.30147 6.19017
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0835668 -3.0200598 -3.0701378 -0.0855993 -0.4042648 -0.2830257
in kB -4.9404208 -4.8386714 -4.9189052 -0.1371452 -0.6477039 -0.4534574
external PRESSURE = -4.8993325 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
-----------------------------------------------------------------------------------------------
-.429E+02 0.163E+03 0.532E+02 0.453E+02 -.177E+03 -.588E+02 -.241E+01 0.133E+02 0.561E+01 -.566E-04 -.417E-03 -.763E-04
-.154E+02 -.410E+02 0.131E+03 -.121E+01 0.377E+02 -.141E+03 0.167E+02 0.333E+01 0.101E+02 0.274E-03 0.850E-04 0.855E-04
0.477E+02 0.847E+02 -.163E+03 -.412E+02 -.929E+02 0.180E+03 -.644E+01 0.774E+01 -.169E+02 -.203E-03 -.435E-04 -.332E-03
-.757E+01 -.153E+03 0.699E-01 0.452E+02 0.148E+03 -.326E+01 -.374E+02 0.425E+01 0.315E+01 -.459E-04 0.217E-03 0.188E-04
0.999E+02 0.145E+03 0.173E+01 -.102E+03 -.148E+03 -.257E+01 0.266E+01 0.278E+01 0.109E+01 -.742E-04 -.511E-03 -.393E-03
-.158E+03 0.629E+02 0.336E+02 0.162E+03 -.634E+02 -.341E+02 -.372E+01 0.567E+00 0.383E+00 0.168E-03 -.393E-03 0.486E-04
0.981E+02 -.582E+02 -.138E+03 -.100E+03 0.601E+02 0.140E+03 0.199E+01 -.170E+01 -.170E+01 -.191E-03 0.439E-03 0.407E-04
-.507E+02 -.142E+03 0.492E+02 0.518E+02 0.146E+03 -.493E+02 -.122E+01 -.339E+01 0.375E-01 0.347E-04 0.429E-03 -.183E-04
0.485E+01 0.455E+02 -.206E+02 -.456E+01 -.484E+02 0.221E+02 -.292E+00 0.287E+01 -.143E+01 -.297E-04 -.579E-04 -.417E-04
0.445E+02 0.153E+02 0.275E+02 -.472E+02 -.152E+02 -.295E+02 0.252E+01 -.119E+00 0.196E+01 -.232E-04 -.518E-04 -.684E-05
-.299E+02 0.275E+02 0.363E+02 0.311E+02 -.291E+02 -.387E+02 -.125E+01 0.161E+01 0.242E+01 0.380E-04 -.765E-04 0.319E-05
-.452E+02 0.116E+01 -.264E+02 0.473E+02 -.666E+00 0.285E+02 -.212E+01 -.515E+00 -.220E+01 0.494E-04 -.410E-04 -.407E-05
0.497E+02 -.866E+01 -.126E+02 -.527E+02 0.886E+01 0.126E+02 0.307E+01 -.245E+00 0.633E-01 -.290E-04 0.257E-06 -.910E-06
-.671E+01 -.156E+02 -.472E+02 0.791E+01 0.163E+02 0.500E+02 -.125E+01 -.725E+00 -.284E+01 -.172E-04 0.304E-04 0.184E-04
0.241E+02 -.300E+02 0.214E+02 -.266E+02 0.314E+02 -.221E+02 0.262E+01 -.137E+01 0.775E+00 0.540E-05 0.747E-04 0.121E-04
-.295E+02 -.185E+02 0.301E+02 0.316E+02 0.190E+02 -.323E+02 -.209E+01 -.538E+00 0.216E+01 0.330E-05 0.580E-04 -.298E-05
-.246E+02 -.286E+02 -.235E+02 0.257E+02 0.297E+02 0.262E+02 -.104E+01 -.114E+01 -.271E+01 -.126E-04 0.653E-04 -.164E-04
0.663E+02 -.718E+02 0.429E+02 -.716E+02 0.769E+02 -.470E+02 0.525E+01 -.517E+01 0.402E+01 0.861E-05 0.365E-04 0.108E-04
-----------------------------------------------------------------------------------------------
0.245E+02 -.216E+02 -.394E+01 0.426E-13 -.142E-13 0.497E-13 -.245E+02 0.216E+02 0.395E+01 -.101E-03 -.156E-03 -.654E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59831 2.58832 4.93218 -0.036439 -0.056417 0.009198
5.27192 4.92073 3.74422 0.056470 0.044185 0.027933
3.09260 3.50575 6.99300 0.112738 -0.496116 -0.298038
3.24362 6.06724 6.14093 0.212910 0.076659 -0.037939
3.24774 2.34458 5.82563 0.083853 0.394781 0.249895
5.81657 3.48966 4.32587 0.248488 0.007559 -0.124057
2.63471 5.04775 7.29236 -0.262945 0.185434 0.236278
5.56674 6.54497 3.66082 -0.162503 0.036765 -0.109810
3.37653 1.02240 6.48380 -0.006486 -0.015697 0.070652
2.07590 2.39795 4.92051 -0.132634 -0.017881 -0.093899
6.40963 2.72729 3.19059 -0.033604 -0.010183 0.054176
6.84009 3.74298 5.38940 -0.097295 -0.017447 -0.011226
1.14286 5.17082 7.25824 0.064200 -0.048193 0.071541
3.21420 5.38901 8.62048 -0.045594 -0.011271 -0.068466
4.28181 7.22159 3.28699 0.141807 -0.045309 0.043639
6.59391 6.80582 2.60151 -0.069159 -0.012560 0.026795
6.07696 7.08731 4.95221 -0.002399 -0.035502 0.035029
2.61673 6.65101 5.69181 -0.071408 0.021193 -0.081700
-----------------------------------------------------------------------------------
total drift: 0.007527 -0.006667 0.011791
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3823759919 eV
energy without entropy= -90.4088829303 energy(sigma->0) = -90.39121164
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.984 0.004 4.222
2 1.235 2.970 0.005 4.211
3 1.236 2.973 0.005 4.214
4 1.243 2.953 0.010 4.206
5 0.671 0.955 0.305 1.931
6 0.669 0.959 0.313 1.941
7 0.674 0.964 0.304 1.942
8 0.686 0.972 0.200 1.858
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
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): 161.733
User time (sec): 160.921
System time (sec): 0.812
Elapsed time (sec): 161.933
Maximum memory used (kb): 888680.
Average memory used (kb): N/A
Minor page faults: 153217
Major page faults: 0
Voluntary context switches: 3201