iterations/neb0_image01_iter150_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 03:28:58
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 0.466 0.251 0.476- 6 1.64 5 1.65
2 0.555 0.477 0.355- 8 1.64 6 1.65
3 0.326 0.378 0.669- 5 1.64 7 1.65
4 0.267 0.643 0.628- 18 0.97 7 1.65
5 0.327 0.251 0.566- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.597 0.335 0.428- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.257 0.514 0.731- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.537 0.639 0.365- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.325 0.125 0.644- 5 1.49
10 0.211 0.260 0.472- 5 1.49
11 0.668 0.252 0.327- 6 1.48
12 0.684 0.366 0.545- 6 1.49
13 0.111 0.493 0.750- 7 1.49
14 0.330 0.540 0.858- 7 1.49
15 0.398 0.673 0.326- 8 1.49
16 0.635 0.707 0.275- 8 1.49
17 0.560 0.687 0.506- 8 1.50
18 0.355 0.681 0.609- 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)
0.465665150 0.251191330 0.476389360
0.555481940 0.476716600 0.355174230
0.326205920 0.378246090 0.669081310
0.267368850 0.643330340 0.628338280
0.327210800 0.250917140 0.565525070
0.597494760 0.334841030 0.427693150
0.257130320 0.514126260 0.730989040
0.537059420 0.639367650 0.365061450
0.324988670 0.124549900 0.643911110
0.211222870 0.259942460 0.472389640
0.667860410 0.252403450 0.326641860
0.683826790 0.365576560 0.545251480
0.111237270 0.492779090 0.750460920
0.330008670 0.539982890 0.858128950
0.397566010 0.673096800 0.325969260
0.635321810 0.707102440 0.275425410
0.559614150 0.687147190 0.505904560
0.354822170 0.681200670 0.608722850
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)
0.46566515 0.25119133 0.47638936
0.55548194 0.47671660 0.35517423
0.32620592 0.37824609 0.66908131
0.26736885 0.64333034 0.62833828
0.32721080 0.25091714 0.56552507
0.59749476 0.33484103 0.42769315
0.25713032 0.51412626 0.73098904
0.53705942 0.63936765 0.36506145
0.32498867 0.12454990 0.64391111
0.21122287 0.25994246 0.47238964
0.66786041 0.25240345 0.32664186
0.68382679 0.36557656 0.54525148
0.11123727 0.49277909 0.75046092
0.33000867 0.53998289 0.85812895
0.39756601 0.67309680 0.32596926
0.63532181 0.70710244 0.27542541
0.55961415 0.68714719 0.50590456
0.35482217 0.68120067 0.60872285
position of ions in cartesian coordinates (Angst):
4.65665150 2.51191330 4.76389360
5.55481940 4.76716600 3.55174230
3.26205920 3.78246090 6.69081310
2.67368850 6.43330340 6.28338280
3.27210800 2.50917140 5.65525070
5.97494760 3.34841030 4.27693150
2.57130320 5.14126260 7.30989040
5.37059420 6.39367650 3.65061450
3.24988670 1.24549900 6.43911110
2.11222870 2.59942460 4.72389640
6.67860410 2.52403450 3.26641860
6.83826790 3.65576560 5.45251480
1.11237270 4.92779090 7.50460920
3.30008670 5.39982890 8.58128950
3.97566010 6.73096800 3.25969260
6.35321810 7.07102440 2.75425410
5.59614150 6.87147190 5.05904560
3.54822170 6.81200670 6.08722850
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3656408E+03 (-0.1429781E+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 = 842.95853610
-Hartree energ DENC = -2637.72172478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84462666
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00040108
eigenvalues EBANDS = -272.16586472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.64079233 eV
energy without entropy = 365.64039126 energy(sigma->0) = 365.64065864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.3624244E+03 (-0.3495725E+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 = 842.95853610
-Hartree energ DENC = -2637.72172478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84462666
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00315029
eigenvalues EBANDS = -634.59299129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.21641497 eV
energy without entropy = 3.21326468 energy(sigma->0) = 3.21536487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.9872751E+02 (-0.9837781E+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 = 842.95853610
-Hartree energ DENC = -2637.72172478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84462666
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02223472
eigenvalues EBANDS = -733.33958914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.51109844 eV
energy without entropy = -95.53333316 energy(sigma->0) = -95.51851002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4689921E+01 (-0.4678668E+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 = 842.95853610
-Hartree energ DENC = -2637.72172478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84462666
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02993323
eigenvalues EBANDS = -738.03720829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20101909 eV
energy without entropy = -100.23095232 energy(sigma->0) = -100.21099683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9409520E-01 (-0.9404554E-01)
number of electron 49.9999906 magnetization
augmentation part 2.6712368 magnetization
Broyden mixing:
rms(total) = 0.22198E+01 rms(broyden)= 0.22188E+01
rms(prec ) = 0.27296E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.95853610
-Hartree energ DENC = -2637.72172478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84462666
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02949792
eigenvalues EBANDS = -738.13086818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29511429 eV
energy without entropy = -100.32461221 energy(sigma->0) = -100.30494693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8620391E+01 (-0.3099035E+01)
number of electron 49.9999920 magnetization
augmentation part 2.1074564 magnetization
Broyden mixing:
rms(total) = 0.11650E+01 rms(broyden)= 0.11646E+01
rms(prec ) = 0.12970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
1.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.95853610
-Hartree energ DENC = -2740.52430444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61088185
PAW double counting = 3102.96818519 -3041.37913125
entropy T*S EENTRO = 0.02671738
eigenvalues EBANDS = -631.97075946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67472343 eV
energy without entropy = -91.70144080 energy(sigma->0) = -91.68362922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7997338E+00 (-0.1830515E+00)
number of electron 49.9999922 magnetization
augmentation part 2.0211898 magnetization
Broyden mixing:
rms(total) = 0.48401E+00 rms(broyden)= 0.48394E+00
rms(prec ) = 0.58882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2659
1.1411 1.3906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.95853610
-Hartree energ DENC = -2766.50737088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69396227
PAW double counting = 4720.90193610 -4659.42083836
entropy T*S EENTRO = 0.02566552
eigenvalues EBANDS = -607.16203156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87498961 eV
energy without entropy = -90.90065514 energy(sigma->0) = -90.88354479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3745872E+00 (-0.5534348E-01)
number of electron 49.9999921 magnetization
augmentation part 2.0440597 magnetization
Broyden mixing:
rms(total) = 0.16642E+00 rms(broyden)= 0.16641E+00
rms(prec ) = 0.22542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
2.1987 1.1026 1.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.95853610
-Hartree energ DENC = -2781.36548305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93477446
PAW double counting = 5441.01645523 -5379.53629772
entropy T*S EENTRO = 0.02264202
eigenvalues EBANDS = -593.16618064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50040240 eV
energy without entropy = -90.52304442 energy(sigma->0) = -90.50794974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8156060E-01 (-0.1305942E-01)
number of electron 49.9999921 magnetization
augmentation part 2.0474587 magnetization
Broyden mixing:
rms(total) = 0.42331E-01 rms(broyden)= 0.42308E-01
rms(prec ) = 0.83192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5303
2.3882 1.1105 1.1105 1.5118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.95853610
-Hartree energ DENC = -2797.02056805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95056344
PAW double counting = 5742.71745301 -5681.29222973
entropy T*S EENTRO = 0.02130310
eigenvalues EBANDS = -578.38905087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41884180 eV
energy without entropy = -90.44014490 energy(sigma->0) = -90.42594283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4499093E-02 (-0.4772865E-02)
number of electron 49.9999922 magnetization
augmentation part 2.0364816 magnetization
Broyden mixing:
rms(total) = 0.32603E-01 rms(broyden)= 0.32588E-01
rms(prec ) = 0.54320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5370
2.2461 2.2461 0.9284 1.1323 1.1323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.95853610
-Hartree energ DENC = -2805.54120134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31821877
PAW double counting = 5780.05069688 -5718.64124698
entropy T*S EENTRO = 0.02048757
eigenvalues EBANDS = -570.21498490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41434270 eV
energy without entropy = -90.43483027 energy(sigma->0) = -90.42117189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4216620E-02 (-0.8684229E-03)
number of electron 49.9999922 magnetization
augmentation part 2.0407039 magnetization
Broyden mixing:
rms(total) = 0.11580E-01 rms(broyden)= 0.11577E-01
rms(prec ) = 0.30617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5442
2.6538 1.9757 1.0071 1.2212 1.2037 1.2037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.95853610
-Hartree energ DENC = -2806.08502541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24223353
PAW double counting = 5721.48400917 -5660.03872208
entropy T*S EENTRO = 0.02035801
eigenvalues EBANDS = -569.63509984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41855932 eV
energy without entropy = -90.43891733 energy(sigma->0) = -90.42534533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3134586E-02 (-0.6138780E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0434835 magnetization
Broyden mixing:
rms(total) = 0.12886E-01 rms(broyden)= 0.12879E-01
rms(prec ) = 0.23010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5106
2.6160 2.6160 0.9588 1.1400 1.1400 1.0519 1.0519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.95853610
-Hartree energ DENC = -2808.75180761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33206463
PAW double counting = 5727.43916905 -5665.98608227
entropy T*S EENTRO = 0.02001291
eigenvalues EBANDS = -567.06873792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42169391 eV
energy without entropy = -90.44170683 energy(sigma->0) = -90.42836488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.2590821E-02 (-0.1433242E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0417903 magnetization
Broyden mixing:
rms(total) = 0.79076E-02 rms(broyden)= 0.79062E-02
rms(prec ) = 0.14798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6398
3.2775 2.5949 1.9164 0.9245 1.0895 1.0895 1.1129 1.1129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.95853610
-Hartree energ DENC = -2809.72968541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32828921
PAW double counting = 5711.62758333 -5650.17173742
entropy T*S EENTRO = 0.01988429
eigenvalues EBANDS = -566.09230603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42428473 eV
energy without entropy = -90.44416902 energy(sigma->0) = -90.43091283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3303801E-02 (-0.1725182E-03)
number of electron 49.9999922 magnetization
augmentation part 2.0401308 magnetization
Broyden mixing:
rms(total) = 0.76441E-02 rms(broyden)= 0.76404E-02
rms(prec ) = 0.10824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6927
4.2379 2.4214 2.4214 1.1584 1.1584 1.0400 0.8766 0.9600 0.9600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.95853610
-Hartree energ DENC = -2811.24148760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36775412
PAW double counting = 5721.85886749 -5660.40332557
entropy T*S EENTRO = 0.01965915
eigenvalues EBANDS = -564.62274341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42758853 eV
energy without entropy = -90.44724768 energy(sigma->0) = -90.43414158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1428476E-02 (-0.2922361E-04)
number of electron 49.9999921 magnetization
augmentation part 2.0395707 magnetization
Broyden mixing:
rms(total) = 0.55484E-02 rms(broyden)= 0.55477E-02
rms(prec ) = 0.78430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7064
4.7079 2.5015 2.5015 1.0673 1.0673 1.1175 1.1175 1.0164 0.9837 0.9837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.95853610
-Hartree energ DENC = -2811.68093233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37922443
PAW double counting = 5723.45972243 -5662.00557188
entropy T*S EENTRO = 0.01957086
eigenvalues EBANDS = -564.19471782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42901701 eV
energy without entropy = -90.44858787 energy(sigma->0) = -90.43554063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1323288E-02 (-0.1085522E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0417815 magnetization
Broyden mixing:
rms(total) = 0.38202E-02 rms(broyden)= 0.38141E-02
rms(prec ) = 0.53960E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8039
5.6271 2.6872 2.6872 1.6613 1.0426 1.0426 1.0915 1.0915 1.0191 1.0191
0.8735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.95853610
-Hartree energ DENC = -2811.57802251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36409846
PAW double counting = 5717.51050992 -5656.05237281
entropy T*S EENTRO = 0.01963932
eigenvalues EBANDS = -564.28787996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43034030 eV
energy without entropy = -90.44997961 energy(sigma->0) = -90.43688673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 730
total energy-change (2. order) :-0.8546237E-03 (-0.1637417E-04)
number of electron 49.9999921 magnetization
augmentation part 2.0415446 magnetization
Broyden mixing:
rms(total) = 0.31401E-02 rms(broyden)= 0.31398E-02
rms(prec ) = 0.39201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7992
6.1650 2.8555 2.2206 2.2206 1.0052 1.0052 1.0669 1.0669 1.0758 1.0758
0.9628 0.8706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.95853610
-Hartree energ DENC = -2811.67845496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36419484
PAW double counting = 5718.37403619 -5656.91752460
entropy T*S EENTRO = 0.01964831
eigenvalues EBANDS = -564.18678200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43119492 eV
energy without entropy = -90.45084323 energy(sigma->0) = -90.43774436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2340882E-03 (-0.3684664E-05)
number of electron 49.9999921 magnetization
augmentation part 2.0415776 magnetization
Broyden mixing:
rms(total) = 0.22849E-02 rms(broyden)= 0.22848E-02
rms(prec ) = 0.29227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9226
6.8655 3.5101 2.5540 2.0869 1.6732 1.0740 1.0740 1.1250 1.1250 1.0559
1.0559 0.8969 0.8969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.95853610
-Hartree energ DENC = -2811.61267252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35905699
PAW double counting = 5717.94669883 -5656.48929076
entropy T*S EENTRO = 0.01960479
eigenvalues EBANDS = -564.24851365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43142901 eV
energy without entropy = -90.45103380 energy(sigma->0) = -90.43796394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 635
total energy-change (2. order) :-0.2888181E-03 (-0.1021719E-04)
number of electron 49.9999921 magnetization
augmentation part 2.0409319 magnetization
Broyden mixing:
rms(total) = 0.75882E-03 rms(broyden)= 0.75665E-03
rms(prec ) = 0.97390E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8847
7.0890 3.8487 2.5703 2.2047 1.0528 1.0528 1.4468 1.1082 1.1082 1.1423
1.1423 0.9545 0.8506 0.8145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.95853610
-Hartree energ DENC = -2811.67198789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36248762
PAW double counting = 5722.40337745 -5660.94672664
entropy T*S EENTRO = 0.01954690
eigenvalues EBANDS = -564.19210257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43171783 eV
energy without entropy = -90.45126472 energy(sigma->0) = -90.43823346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.3111432E-04 (-0.1720271E-05)
number of electron 49.9999921 magnetization
augmentation part 2.0409363 magnetization
Broyden mixing:
rms(total) = 0.70438E-03 rms(broyden)= 0.70410E-03
rms(prec ) = 0.87688E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8793
7.3170 3.9230 2.5910 2.1817 1.6805 1.0993 1.0993 1.2220 1.2220 1.1772
1.1772 0.9859 0.8486 0.8486 0.8161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.95853610
-Hartree energ DENC = -2811.66183313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36176544
PAW double counting = 5721.66069514 -5660.20398306
entropy T*S EENTRO = 0.01956813
eigenvalues EBANDS = -564.20164876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43174894 eV
energy without entropy = -90.45131707 energy(sigma->0) = -90.43827165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.4668639E-04 (-0.1304204E-05)
number of electron 49.9999921 magnetization
augmentation part 2.0409395 magnetization
Broyden mixing:
rms(total) = 0.80470E-03 rms(broyden)= 0.80452E-03
rms(prec ) = 0.10179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8790
7.4957 4.1714 2.5287 2.5287 1.9397 1.1045 1.1045 1.0590 1.0590 1.1685
1.1685 1.1517 0.9280 0.9280 0.9218 0.8058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.95853610
-Hartree energ DENC = -2811.66787158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36248431
PAW double counting = 5721.13186497 -5659.67541881
entropy T*S EENTRO = 0.01959342
eigenvalues EBANDS = -564.19613524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43179563 eV
energy without entropy = -90.45138905 energy(sigma->0) = -90.43832677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.2018800E-04 (-0.3980624E-06)
number of electron 49.9999921 magnetization
augmentation part 2.0409125 magnetization
Broyden mixing:
rms(total) = 0.55760E-03 rms(broyden)= 0.55757E-03
rms(prec ) = 0.70373E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8927
7.6321 4.5067 2.6958 2.6958 2.1482 1.4641 1.0992 1.0992 1.1336 1.1336
1.1049 1.1049 0.9577 0.9577 0.8931 0.8401 0.7093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.95853610
-Hartree energ DENC = -2811.65850215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36213645
PAW double counting = 5720.76038164 -5659.30387079
entropy T*S EENTRO = 0.01958409
eigenvalues EBANDS = -564.20523235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43181582 eV
energy without entropy = -90.45139990 energy(sigma->0) = -90.43834384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.6779344E-05 (-0.8718410E-06)
number of electron 49.9999921 magnetization
augmentation part 2.0409125 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.95853610
-Hartree energ DENC = -2811.64885948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36163552
PAW double counting = 5720.41838745 -5658.96166735
entropy T*S EENTRO = 0.01957089
eigenvalues EBANDS = -564.21457691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43182259 eV
energy without entropy = -90.45139348 energy(sigma->0) = -90.43834622
--------------------------------------------------------------------------------------------------------
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 -79.7251 2 -79.7287 3 -79.6895 4 -79.5838 5 -93.1666
6 -93.1313 7 -92.9586 8 -92.8796 9 -39.7020 10 -39.6911
11 -39.6747 12 -39.6529 13 -39.6111 14 -39.5375 15 -39.7787
16 -39.8264 17 -39.9272 18 -43.8538
E-fermi : -5.8320 XC(G=0): -2.6568 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2075 2.00000
2 -24.0033 2.00000
3 -23.6812 2.00000
4 -23.3710 2.00000
5 -14.1248 2.00000
6 -13.4204 2.00000
7 -12.6440 2.00000
8 -11.6157 2.00000
9 -10.6066 2.00000
10 -9.7424 2.00000
11 -9.4735 2.00000
12 -9.2490 2.00000
13 -9.0401 2.00000
14 -8.6071 2.00000
15 -8.4740 2.00000
16 -8.2249 2.00000
17 -7.9504 2.00000
18 -7.7846 2.00000
19 -7.1291 2.00000
20 -6.9221 2.00000
21 -6.7528 2.00000
22 -6.5577 2.00000
23 -6.3230 2.00282
24 -6.2010 2.02553
25 -5.9883 1.97042
26 -0.0142 0.00000
27 0.0507 0.00000
28 0.5202 0.00000
29 0.6470 0.00000
30 0.7075 0.00000
31 1.0791 0.00000
32 1.3740 0.00000
33 1.4925 0.00000
34 1.6238 0.00000
35 1.6541 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2079 2.00000
2 -24.0039 2.00000
3 -23.6816 2.00000
4 -23.3714 2.00000
5 -14.1250 2.00000
6 -13.4207 2.00000
7 -12.6446 2.00000
8 -11.6161 2.00000
9 -10.6062 2.00000
10 -9.7423 2.00000
11 -9.4760 2.00000
12 -9.2495 2.00000
13 -9.0400 2.00000
14 -8.6075 2.00000
15 -8.4739 2.00000
16 -8.2247 2.00000
17 -7.9515 2.00000
18 -7.7853 2.00000
19 -7.1316 2.00000
20 -6.9240 2.00000
21 -6.7533 2.00000
22 -6.5587 2.00000
23 -6.3246 2.00273
24 -6.1960 2.02734
25 -5.9937 1.98453
26 0.0162 0.00000
27 0.1532 0.00000
28 0.5728 0.00000
29 0.6579 0.00000
30 0.7504 0.00000
31 0.9138 0.00000
32 1.2324 0.00000
33 1.4332 0.00000
34 1.6306 0.00000
35 1.6906 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2080 2.00000
2 -24.0039 2.00000
3 -23.6816 2.00000
4 -23.3714 2.00000
5 -14.1247 2.00000
6 -13.4206 2.00000
7 -12.6455 2.00000
8 -11.6164 2.00000
9 -10.6045 2.00000
10 -9.7432 2.00000
11 -9.4743 2.00000
12 -9.2498 2.00000
13 -9.0398 2.00000
14 -8.6060 2.00000
15 -8.4777 2.00000
16 -8.2268 2.00000
17 -7.9544 2.00000
18 -7.7847 2.00000
19 -7.1281 2.00000
20 -6.9247 2.00000
21 -6.7571 2.00000
22 -6.5567 2.00000
23 -6.3192 2.00307
24 -6.2010 2.02553
25 -5.9840 1.95838
26 0.0059 0.00000
27 0.0674 0.00000
28 0.4849 0.00000
29 0.6514 0.00000
30 0.9554 0.00000
31 0.9661 0.00000
32 1.0742 0.00000
33 1.4194 0.00000
34 1.5619 0.00000
35 1.6959 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2080 2.00000
2 -24.0039 2.00000
3 -23.6816 2.00000
4 -23.3714 2.00000
5 -14.1251 2.00000
6 -13.4204 2.00000
7 -12.6445 2.00000
8 -11.6165 2.00000
9 -10.6064 2.00000
10 -9.7429 2.00000
11 -9.4748 2.00000
12 -9.2508 2.00000
13 -9.0387 2.00000
14 -8.6058 2.00000
15 -8.4746 2.00000
16 -8.2265 2.00000
17 -7.9517 2.00000
18 -7.7851 2.00000
19 -7.1304 2.00000
20 -6.9211 2.00000
21 -6.7538 2.00000
22 -6.5576 2.00000
23 -6.3246 2.00273
24 -6.2033 2.02471
25 -5.9890 1.97242
26 0.0123 0.00000
27 0.1698 0.00000
28 0.4524 0.00000
29 0.6705 0.00000
30 0.7780 0.00000
31 0.9900 0.00000
32 1.1743 0.00000
33 1.4074 0.00000
34 1.5835 0.00000
35 1.6586 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2080 2.00000
2 -24.0038 2.00000
3 -23.6817 2.00000
4 -23.3713 2.00000
5 -14.1247 2.00000
6 -13.4205 2.00000
7 -12.6457 2.00000
8 -11.6161 2.00000
9 -10.6038 2.00000
10 -9.7426 2.00000
11 -9.4763 2.00000
12 -9.2499 2.00000
13 -9.0391 2.00000
14 -8.6058 2.00000
15 -8.4773 2.00000
16 -8.2262 2.00000
17 -7.9548 2.00000
18 -7.7846 2.00000
19 -7.1301 2.00000
20 -6.9254 2.00000
21 -6.7566 2.00000
22 -6.5570 2.00000
23 -6.3200 2.00301
24 -6.1953 2.02760
25 -5.9886 1.97118
26 0.0325 0.00000
27 0.1341 0.00000
28 0.5735 0.00000
29 0.7031 0.00000
30 0.8403 0.00000
31 1.0317 0.00000
32 1.1976 0.00000
33 1.2552 0.00000
34 1.4617 0.00000
35 1.5439 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2080 2.00000
2 -24.0038 2.00000
3 -23.6816 2.00000
4 -23.3715 2.00000
5 -14.1248 2.00000
6 -13.4202 2.00000
7 -12.6458 2.00000
8 -11.6164 2.00000
9 -10.6041 2.00000
10 -9.7433 2.00000
11 -9.4751 2.00000
12 -9.2513 2.00000
13 -9.0379 2.00000
14 -8.6042 2.00000
15 -8.4779 2.00000
16 -8.2280 2.00000
17 -7.9550 2.00000
18 -7.7847 2.00000
19 -7.1286 2.00000
20 -6.9226 2.00000
21 -6.7573 2.00000
22 -6.5558 2.00000
23 -6.3202 2.00300
24 -6.2024 2.02501
25 -5.9837 1.95743
26 0.0441 0.00000
27 0.1383 0.00000
28 0.5036 0.00000
29 0.6749 0.00000
30 0.8294 0.00000
31 1.0053 0.00000
32 1.1099 0.00000
33 1.3030 0.00000
34 1.4507 0.00000
35 1.7352 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2078 2.00000
2 -24.0039 2.00000
3 -23.6816 2.00000
4 -23.3715 2.00000
5 -14.1251 2.00000
6 -13.4205 2.00000
7 -12.6447 2.00000
8 -11.6162 2.00000
9 -10.6057 2.00000
10 -9.7423 2.00000
11 -9.4766 2.00000
12 -9.2509 2.00000
13 -9.0381 2.00000
14 -8.6056 2.00000
15 -8.4742 2.00000
16 -8.2258 2.00000
17 -7.9522 2.00000
18 -7.7853 2.00000
19 -7.1323 2.00000
20 -6.9220 2.00000
21 -6.7533 2.00000
22 -6.5580 2.00000
23 -6.3255 2.00267
24 -6.1974 2.02681
25 -5.9934 1.98378
26 0.0288 0.00000
27 0.2501 0.00000
28 0.5984 0.00000
29 0.6556 0.00000
30 0.8058 0.00000
31 0.9825 0.00000
32 1.1860 0.00000
33 1.2591 0.00000
34 1.3935 0.00000
35 1.5673 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2076 2.00000
2 -24.0034 2.00000
3 -23.6812 2.00000
4 -23.3710 2.00000
5 -14.1246 2.00000
6 -13.4201 2.00000
7 -12.6456 2.00000
8 -11.6158 2.00000
9 -10.6031 2.00000
10 -9.7424 2.00000
11 -9.4767 2.00000
12 -9.2510 2.00000
13 -9.0369 2.00000
14 -8.6036 2.00000
15 -8.4772 2.00000
16 -8.2268 2.00000
17 -7.9550 2.00000
18 -7.7842 2.00000
19 -7.1301 2.00000
20 -6.9228 2.00000
21 -6.7564 2.00000
22 -6.5558 2.00000
23 -6.3204 2.00299
24 -6.1962 2.02727
25 -5.9878 1.96900
26 0.0671 0.00000
27 0.1995 0.00000
28 0.5654 0.00000
29 0.6515 0.00000
30 0.9388 0.00000
31 1.0902 0.00000
32 1.1470 0.00000
33 1.2836 0.00000
34 1.4248 0.00000
35 1.5313 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
13.686 -16.769 -0.041 -0.019 0.002 0.051 0.024 -0.002
-16.769 20.577 0.052 0.024 -0.002 -0.065 -0.030 0.003
-0.041 0.052 -10.254 0.015 -0.038 12.667 -0.019 0.051
-0.019 0.024 0.015 -10.261 0.064 -0.019 12.677 -0.085
0.002 -0.002 -0.038 0.064 -10.353 0.051 -0.085 12.799
0.051 -0.065 12.667 -0.019 0.051 -15.568 0.026 -0.068
0.024 -0.030 -0.019 12.677 -0.085 0.026 -15.581 0.114
-0.002 0.003 0.051 -0.085 12.799 -0.068 0.114 -15.745
total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.142 0.063 -0.003 0.057 0.026 -0.002
0.576 0.140 0.132 0.061 -0.006 0.026 0.012 -0.001
0.142 0.132 2.266 -0.027 0.077 0.277 -0.019 0.052
0.063 0.061 -0.027 2.293 -0.128 -0.019 0.290 -0.088
-0.003 -0.006 0.077 -0.128 2.464 0.052 -0.088 0.413
0.057 0.026 0.277 -0.019 0.052 0.038 -0.006 0.015
0.026 0.012 -0.019 0.290 -0.088 -0.006 0.042 -0.025
-0.002 -0.001 0.052 -0.088 0.413 0.015 -0.025 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 0.47895 900.53112 -58.05357 -54.24233 -54.45490 -601.24948
Hartree 725.69764 1344.63417 741.32155 -54.18191 -26.75587 -425.19111
E(xc) -204.08051 -203.54819 -204.38666 0.04218 -0.05863 -0.38037
Local -1299.79900 -2802.78570 -1277.88534 114.40525 77.04327 1009.92628
n-local 17.14126 16.53258 15.91543 0.62299 -0.61787 -0.26088
augment 6.84470 6.71297 8.17487 -0.48892 0.31267 0.70094
Kinetic 742.98465 727.41188 764.21518 -6.27686 4.64895 16.44258
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1992555 -2.9781102 -3.1654730 -0.1195940 0.1176244 -0.0120297
in kB -5.1257747 -4.7714606 -5.0716491 -0.1916107 0.1884552 -0.0192737
external PRESSURE = -4.9896281 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
-----------------------------------------------------------------------------------------------
-.283E+02 0.172E+03 0.562E+02 0.290E+02 -.189E+03 -.639E+02 -.890E+00 0.166E+02 0.778E+01 -.454E-04 0.193E-03 0.312E-03
-.552E+02 -.363E+02 0.140E+03 0.508E+02 0.307E+02 -.157E+03 0.445E+01 0.526E+01 0.166E+02 0.488E-03 0.391E-03 0.102E-02
0.128E+02 0.521E+02 -.126E+03 0.444E+00 -.533E+02 0.135E+03 -.132E+02 0.113E+01 -.895E+01 0.224E-03 -.243E-03 0.143E-03
0.105E+03 -.164E+03 0.185E+02 -.140E+03 0.174E+03 -.307E+02 0.345E+02 -.986E+01 0.122E+02 -.964E-03 0.785E-03 0.212E-03
0.110E+03 0.133E+03 -.180E+00 -.113E+03 -.136E+03 -.467E-01 0.301E+01 0.230E+01 0.178E+00 0.126E-03 -.141E-03 0.177E-03
-.157E+03 0.639E+02 0.166E+02 0.161E+03 -.650E+02 -.160E+02 -.364E+01 0.132E+01 -.775E+00 0.155E-03 -.927E-03 0.661E-03
0.826E+02 -.270E+02 -.144E+03 -.839E+02 0.283E+02 0.146E+03 0.131E+01 -.116E+01 -.278E+01 -.122E-03 0.769E-03 -.274E-03
-.208E+02 -.146E+03 0.399E+02 0.200E+02 0.148E+03 -.400E+02 0.808E+00 -.275E+01 0.809E-01 -.124E-03 0.118E-02 0.964E-04
0.964E+01 0.436E+02 -.239E+02 -.969E+01 -.462E+02 0.256E+02 0.465E-01 0.271E+01 -.168E+01 -.366E-04 -.940E-04 0.709E-04
0.440E+02 0.130E+02 0.280E+02 -.464E+02 -.128E+02 -.299E+02 0.245E+01 -.188E+00 0.198E+01 -.361E-04 -.236E-04 0.537E-04
-.328E+02 0.292E+02 0.316E+02 0.343E+02 -.311E+02 -.338E+02 -.153E+01 0.179E+01 0.221E+01 0.349E-04 -.842E-04 -.342E-04
-.417E+02 -.169E+00 -.310E+02 0.436E+02 0.799E+00 0.335E+02 -.183E+01 -.640E+00 -.248E+01 0.300E-04 0.149E-06 0.906E-04
0.480E+02 0.247E+01 -.192E+02 -.510E+02 -.289E+01 0.196E+02 0.313E+01 0.443E+00 -.420E+00 -.588E-04 0.557E-04 0.282E-04
-.115E+02 -.114E+02 -.464E+02 0.130E+02 0.120E+02 0.491E+02 -.155E+01 -.538E+00 -.270E+01 0.186E-05 0.795E-04 0.549E-04
0.299E+02 -.233E+02 0.229E+02 -.329E+02 0.240E+02 -.238E+02 0.297E+01 -.692E+00 0.827E+00 -.641E-05 0.614E-04 0.161E-05
-.265E+02 -.270E+02 0.259E+02 0.285E+02 0.284E+02 -.277E+02 -.206E+01 -.141E+01 0.188E+01 -.308E-05 0.752E-04 -.451E-04
-.187E+02 -.286E+02 -.248E+02 0.192E+02 0.295E+02 0.275E+02 -.526E+00 -.962E+00 -.275E+01 -.213E-04 0.529E-04 0.438E-04
-.698E+02 -.564E+02 0.125E+02 0.770E+02 0.597E+02 -.142E+02 -.726E+01 -.338E+01 0.181E+01 -.588E-03 -.138E-03 0.161E-03
-----------------------------------------------------------------------------------------------
-.202E+02 -.999E+01 -.230E+02 -.426E-13 0.142E-13 0.110E-12 0.202E+02 0.100E+02 0.230E+02 -.946E-03 0.200E-02 0.277E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65665 2.51191 4.76389 -0.199539 -0.040241 0.097541
5.55482 4.76717 3.55174 0.078813 -0.280439 0.079294
3.26206 3.78246 6.69081 0.028224 -0.133796 -0.079887
2.67369 6.43330 6.28338 0.022118 -0.042830 -0.012076
3.27211 2.50917 5.65525 0.088623 0.047103 -0.049227
5.97495 3.34841 4.27693 0.104141 0.220008 -0.105530
2.57130 5.14126 7.30989 -0.003671 0.089705 0.018149
5.37059 6.39368 3.65061 -0.027171 0.122782 -0.008257
3.24989 1.24550 6.43911 -0.001145 0.017453 0.005442
2.11223 2.59942 4.72390 0.000134 -0.003139 0.006922
6.67860 2.52403 3.26642 0.004793 -0.041326 -0.015420
6.83827 3.65577 5.45251 -0.007573 -0.010237 0.024798
1.11237 4.92779 7.50461 0.033309 0.022891 -0.008551
3.30009 5.39983 8.58129 -0.024144 0.026426 0.026059
3.97566 6.73097 3.25969 -0.016484 0.067972 -0.042921
6.35322 7.07102 2.75425 -0.035293 -0.014009 0.032277
5.59614 6.87147 5.05905 -0.008673 -0.027293 -0.019752
3.54822 6.81201 6.08723 -0.036459 -0.021031 0.051139
-----------------------------------------------------------------------------------
total drift: 0.007183 0.006617 0.002115
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4318225945 eV
energy without entropy= -90.4513934812 energy(sigma->0) = -90.43834622
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.976 0.005 4.216
2 1.233 2.975 0.005 4.214
3 1.235 2.977 0.004 4.216
4 1.245 2.944 0.010 4.199
5 0.671 0.954 0.305 1.930
6 0.671 0.958 0.308 1.937
7 0.674 0.960 0.300 1.935
8 0.687 0.980 0.207 1.874
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 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 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
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): 162.857
User time (sec): 161.845
System time (sec): 1.012
Elapsed time (sec): 163.092
Maximum memory used (kb): 895712.
Average memory used (kb): N/A
Minor page faults: 172691
Major page faults: 0
Voluntary context switches: 6008